diff --git a/.git-blame-ignore-revs b/.git-blame-ignore-revs new file mode 100644 index 000000000..a479b2cf5 --- /dev/null +++ b/.git-blame-ignore-revs @@ -0,0 +1,7 @@ +# .git-blame-ignore-revs +# pre-commit +ffa52c5d6230303d6f7ee4f1356f01aa5b2a011d +# pre-commit docs python block +ecdf566626c4b2d1824b946d1b7ad809cb8946dd +# pre-commit imports +4f1a91167b58f9042ae17cae05b609b7fdf5f20c diff --git a/.git_archival.txt b/.git_archival.txt new file mode 100644 index 000000000..7c5100942 --- /dev/null +++ b/.git_archival.txt @@ -0,0 +1,3 @@ +node: $Format:%H$ +node-date: $Format:%cI$ +describe-name: $Format:%(describe:tags=true,match=*[0-9]*)$ diff --git a/.gitattributes b/.gitattributes new file mode 100644 index 000000000..00a7b00c9 --- /dev/null +++ b/.gitattributes @@ -0,0 +1 @@ +.git_archival.txt export-subst diff --git a/.github/ISSUE_TEMPLATE/bug_report.md b/.github/ISSUE_TEMPLATE/bug_report.md deleted file mode 100644 index b9591ad05..000000000 --- a/.github/ISSUE_TEMPLATE/bug_report.md +++ /dev/null @@ -1,25 +0,0 @@ ---- -name: Bug report -about: Create a bug report to help us eliminate issues and improve dpdata. If this - doesn’t look right, [choose a different type](https://github.com/deepmodeling/dpdata/issues/new/choose). -title: "[BUG] _Replace With Suitable Title_" -labels: bug -assignees: '' - ---- - -**Summary** - - - - - - - -**Steps to Reproduce** - - - -**Further Information, Files, and Links** - - diff --git a/.github/ISSUE_TEMPLATE/bug_report.yml b/.github/ISSUE_TEMPLATE/bug_report.yml new file mode 100644 index 000000000..f25c32d33 --- /dev/null +++ b/.github/ISSUE_TEMPLATE/bug_report.yml @@ -0,0 +1,49 @@ +name: Bug report +description: Create a bug report to help us eliminate issues and improve deepmd-kit. +title: "[BUG] " +labels: bug +assignees: [] +body: + - type: textarea + id: summary + attributes: + label: Bug summary + description: Please provide a clear and concise description of what the bug is. + placeholder: + value: + validations: + required: true + - type: input + id: version + attributes: + label: dpdata Version + description: "`dpdata --version`" + validations: + required: true + - type: textarea + id: log + attributes: + label: Input Files, Running Commands, Error Log, etc. + description: "Please provide necessary information including input file, running commands, error log , etc., AS DETAILED AS POSSIBLE to help locate and reproduce your problem. WARNING: Do not use image to show error log! Paste texts in a code block instead." + placeholder: + value: + validations: + required: true + - type: textarea + id: reproduce + attributes: + label: Steps to Reproduce + description: "Describe the steps required to (quickly) reproduce the issue. You can attach (small) files to the section below or add URLs where to download an archive with all necessary files. Please try to create an input set that is as minimal and small as possible and reproduces the bug as quickly as possible. **NOTE:** the less effort and time it takes to reproduce your reported bug, the more likely it becomes, that somebody will look into it and fix the problem." + placeholder: + value: + validations: + required: true + - type: textarea + id: further + attributes: + label: Further Information, Files, and Links + description: Put any additional information here, attach relevant text or image files and URLs to external sites, e.g. relevant publications + placeholder: + value: + validations: + required: false diff --git a/.github/ISSUE_TEMPLATE/config.yml b/.github/ISSUE_TEMPLATE/config.yml new file mode 100644 index 000000000..9c8e4e881 --- /dev/null +++ b/.github/ISSUE_TEMPLATE/config.yml @@ -0,0 +1,5 @@ +blank_issues_enabled: false +contact_links: + - name: Request for Help + url: https://github.com/deepmodeling/dpdata/discussions/new?category=q-a + about: If you have an usage question diff --git a/.github/ISSUE_TEMPLATE/feature_request.md b/.github/ISSUE_TEMPLATE/feature_request.md deleted file mode 100644 index 0af5c9534..000000000 --- a/.github/ISSUE_TEMPLATE/feature_request.md +++ /dev/null @@ -1,21 +0,0 @@ ---- -name: Feature request -about: Suggest an idea for this project. If this doesn’t work right, [choose a different - type]( https://github.com/deepmodeling/dpdata/issues/new/choose). -title: "[Feature Request] _Replace with Title_" -labels: enhancement -assignees: '' - ---- - -**Summary** - - - -**Detailed Description** - - - -**Further Information, Files, and Links** - - diff --git a/.github/ISSUE_TEMPLATE/feature_request.yml b/.github/ISSUE_TEMPLATE/feature_request.yml new file mode 100644 index 000000000..18781a841 --- /dev/null +++ b/.github/ISSUE_TEMPLATE/feature_request.yml @@ -0,0 +1,33 @@ +name: Feature request +description: Suggest an idea for this project. +title: "[Feature Request] " +labels: enhancement +assignees: [] +body: + - type: textarea + id: summary + attributes: + label: Summary + description: "Please provide a brief and concise description of the suggested feature or change" + placeholder: + value: + validations: + required: true + - type: textarea + id: details + attributes: + label: Detailed Description + description: "Please explain how you would like to see deepmd-kit enhanced, what feature(s) you are looking for, what specific problems this will solve. If possible, provide references to relevant background information like publications or web pages, and whether you are planning to implement the enhancement yourself or would like to participate in the implementation. If applicable add a reference to an existing bug report or issue that this will address." + placeholder: + value: + validations: + required: true + - type: textarea + id: further + attributes: + label: Further Information, Files, and Links + description: Put any additional information here, attach relevant text or image files and URLs to external sites, e.g. relevant publications + placeholder: + value: + validations: + required: false diff --git a/.github/ISSUE_TEMPLATE/generic-issue.md b/.github/ISSUE_TEMPLATE/generic-issue.md deleted file mode 100644 index 8ae84e1cf..000000000 --- a/.github/ISSUE_TEMPLATE/generic-issue.md +++ /dev/null @@ -1,17 +0,0 @@ ---- -name: Generic issue -about: For issues that do not fit any of the other categories. If this doesn’t work - right, [choose a different type]( https://github.com/deepmodeling/dpdata/issues/new/choose). -title: '' -labels: wontfix -assignees: '' - ---- - -**Summary** - - - -**Details** - - diff --git a/.github/ISSUE_TEMPLATE/generic-issue.yml b/.github/ISSUE_TEMPLATE/generic-issue.yml new file mode 100644 index 000000000..fbc5bca8e --- /dev/null +++ b/.github/ISSUE_TEMPLATE/generic-issue.yml @@ -0,0 +1,39 @@ +name: Generic issue +description: For issues that do not fit any of the other categories. +labels: wontfix +assignees: [] +body: + - type: textarea + id: summary + attributes: + label: Summary + description: "Please provide a clear and concise description of what the question is." + placeholder: + value: + validations: + required: true + - type: input + id: version + attributes: + label: dpdata Version + description: "`dpdata --version`" + validations: + required: true + - type: textarea + id: other-version + attributes: + label: Platform, Python Version, etc + description: "If applicable, specify what platform you are running on." + placeholder: + value: + validations: + required: false + - type: textarea + id: details + attributes: + label: Details + description: "Please explain the issue in detail here." + placeholder: + value: + validations: + required: true diff --git a/.github/ISSUE_TEMPLATE/request-for-help.md b/.github/ISSUE_TEMPLATE/request-for-help.md deleted file mode 100644 index 397d2b02a..000000000 --- a/.github/ISSUE_TEMPLATE/request-for-help.md +++ /dev/null @@ -1,21 +0,0 @@ ---- -name: Request for Help -about: Don't post help requests here, go to [discussions](https://github.com/deepmodeling/dpdata/discussions) - instead. If this doesn’t look right, choose a different type. -title: '' -labels: '' -assignees: '' - ---- - -Before asking questions, you can - -search the previous issues or discussions -check the [README](https://github.com/deepmodeling/dpdata/#readme). - -Please **do not** post requests for help (e.g. with installing or using dpdata) here. -Instead go to [discussions](https://github.com/deepmodeling/dpdata/discussions). - -This issue tracker is for tracking dpdata development related issues only. - -Thanks for your cooperation. diff --git a/.github/dependabot.yml b/.github/dependabot.yml new file mode 100644 index 000000000..5855aef6c --- /dev/null +++ b/.github/dependabot.yml @@ -0,0 +1,7 @@ +version: 2 +updates: + - package-ecosystem: "github-actions" + directory: "/" + schedule: + interval: "weekly" + target-branch: "devel" diff --git a/.github/workflows/benchmark.yml b/.github/workflows/benchmark.yml new file mode 100644 index 000000000..cdaedc943 --- /dev/null +++ b/.github/workflows/benchmark.yml @@ -0,0 +1,30 @@ +name: Benchmark + +on: + - push + - pull_request + +jobs: + benchmark: + if: ${{ github.repository_owner == 'deepmodeling' }} + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v5 + - name: Set up Python + uses: actions/setup-python@v6 + with: + python-version: 3.12 + - uses: astral-sh/setup-uv@v7 + with: + enable-cache: true + cache-dependency-glob: | + **/requirements*.txt + **/pyproject.toml + - name: Install dependencies + run: uv pip install --system .[test,amber,ase,pymatgen,benchmark] rdkit openbabel-wheel + - name: Run benchmarks + uses: CodSpeedHQ/action@v4 + with: + token: ${{ secrets.CODSPEED_TOKEN }} + mode: walltime + run: pytest benchmark/ --codspeed diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml deleted file mode 100644 index 150f331da..000000000 --- a/.github/workflows/docs.yml +++ /dev/null @@ -1,28 +0,0 @@ -# docs.yaml -name: Auto update docs for master branch -on: - push: - branches: - - master -jobs: - build-and-deploy: - runs-on: ubuntu-latest - steps: - - name: Checkout - uses: actions/checkout@master - - - name: Build and Deploy - uses: JamesIves/github-pages-deploy-action@master - env: - ACCESS_TOKEN: ${{ secrets.BUILD_DOCS_ACCESS_TOKEN }} - BRANCH: gh-pages - FOLDER: html-site - BUILD_SCRIPT: | - apt-get install python3-pip -y && - pip3 install sphinx==1.7.5 && - pip3 install sphinxcontrib-napoleon && - pip3 install numpy && - pip3 install monty && - pip3 install m2r && - python3 setup.py install && - cd docs && make html && mv _build/html/ ../html-site && cd .. diff --git a/.github/workflows/mirror_gitee.yml b/.github/workflows/mirror_gitee.yml new file mode 100644 index 000000000..985674cf5 --- /dev/null +++ b/.github/workflows/mirror_gitee.yml @@ -0,0 +1,20 @@ +name: Mirror to Gitee Repo + +on: [ push, delete, create ] + +# Ensures that only one mirror task will run at a time. +concurrency: + group: git-mirror + +jobs: + git-mirror: + if: github.repository_owner == 'deepmodeling' + runs-on: ubuntu-latest + steps: + - uses: wearerequired/git-mirror-action@v1 + env: + ORGANIZATION: deepmodeling + SSH_PRIVATE_KEY: ${{ secrets.SYNC_GITEE_PRIVATE_KEY }} + with: + source-repo: "https://github.com/deepmodeling/dpdata.git" + destination-repo: "git@gitee.com:deepmodeling/dpdata.git" diff --git a/.github/workflows/pub-pypi.yml b/.github/workflows/pub-pypi.yml new file mode 100644 index 000000000..24f99f7f9 --- /dev/null +++ b/.github/workflows/pub-pypi.yml @@ -0,0 +1,38 @@ +name: Publish Python distributions to PyPI + +on: push + +jobs: + build-n-publish: + if: github.repository_owner == 'deepmodeling' + name: Build and publish Python distributions to PyPI + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@master + + - name: Set up Python 3.9 + uses: actions/setup-python@master + with: + python-version: 3.9 + + - name: Install pypa/build + run: >- + python -m + pip install + build + --user + + - name: Build a binary wheel and a source tarball + run: >- + python -m + build + --sdist + --wheel + --outdir dist/ + . + + - name: Publish distribution to PyPI + if: startsWith(github.ref, 'refs/tags') + uses: pypa/gh-action-pypi-publish@master + with: + password: ${{ secrets.PYPI_API_TOKEN }} diff --git a/.github/workflows/pyright.yml b/.github/workflows/pyright.yml new file mode 100644 index 000000000..8855438d1 --- /dev/null +++ b/.github/workflows/pyright.yml @@ -0,0 +1,19 @@ +on: + - push + - pull_request + +name: Type checker +jobs: + pyright: + name: pyright + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@master + - uses: actions/setup-python@v6 + with: + python-version: '3.12' + - run: pip install uv + - run: uv pip install --system -e .[amber,ase,pymatgen] 'rdkit<2025.3.3' openbabel-wheel + - uses: jakebailey/pyright-action@v2 + with: + version: 1.1.363 diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 3f805dd1a..6398f3d19 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -6,19 +6,39 @@ on: jobs: build: - runs-on: ubuntu-latest + runs-on: ubuntu-22.04 strategy: matrix: - python-version: [3.6, 3.7, 3.8] + python-version: ["3.8", "3.12"] steps: - - uses: actions/checkout@v2 + - uses: actions/checkout@v5 + # set up conda - name: Set up Python ${{ matrix.python-version }} - uses: actions/setup-python@v2 + uses: actions/setup-python@v6 with: python-version: ${{ matrix.python-version }} + - uses: astral-sh/setup-uv@v7 + with: + enable-cache: true + cache-dependency-glob: | + **/requirements*.txt + **/pyproject.toml + cache-suffix: "py${{ matrix.python-version }}" - name: Install dependencies - run: pip install . coverage codecov + run: uv pip install --system .[test,amber,ase,pymatgen] coverage ./tests/plugin 'rdkit<2025.3.3' openbabel-wheel 'numpy<2.3' - name: Test run: cd tests && coverage run --source=../dpdata -m unittest && cd .. && coverage combine tests/.coverage && coverage report - - run: codecov + - name: Run codecov + uses: codecov/codecov-action@v5 + env: + CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} + pass: + needs: [build] + runs-on: ubuntu-latest + if: always() + steps: + - name: Decide whether the needed jobs succeeded or failed + uses: re-actors/alls-green@release/v1 + with: + jobs: ${{ toJSON(needs) }} diff --git a/.github/workflows/test_import.yml b/.github/workflows/test_import.yml new file mode 100644 index 000000000..8fad209f0 --- /dev/null +++ b/.github/workflows/test_import.yml @@ -0,0 +1,18 @@ +name: test Python import + +on: + - push + - pull_request + +jobs: + build: + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v5 + - uses: actions/setup-python@v6 + with: + python-version: '3.9' + architecture: 'x64' + - run: python -m pip install uv + - run: python -m uv pip install --system . + - run: python -c 'import dpdata' diff --git a/.gitignore b/.gitignore index 37c99b117..7fd274719 100644 --- a/.gitignore +++ b/.gitignore @@ -20,4 +20,17 @@ dist dpdata.egg-info _version.py !tests/cp2k/aimd/cp2k.log +!tests/cp2k/restart_aimd/ch4.log __pycache__ +docs/_build +docs/formats.csv +docs/drivers.csv +docs/minimizers.csv +docs/api/ +docs/formats/ +.DS_Store +# Test artifacts +tests/data_*.h5 +tests/data_*/ +tests/tmp.* +tests/.coverage diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml new file mode 100644 index 000000000..0d57d3235 --- /dev/null +++ b/.pre-commit-config.yaml @@ -0,0 +1,43 @@ +# See https://pre-commit.com for more information +# See https://pre-commit.com/hooks.html for more hooks +repos: +- repo: https://github.com/pre-commit/pre-commit-hooks + rev: v6.0.0 + hooks: + # there are many log files in tests + # TODO: seperate py files and log files + - id: trailing-whitespace + exclude: "^tests/.*$" + - id: end-of-file-fixer + exclude: "^tests/.*$" + - id: check-yaml + - id: check-json + - id: check-added-large-files + - id: check-merge-conflict + - id: check-symlinks + - id: check-toml + - id: mixed-line-ending + args: ["--fix=lf"] +# Python +- repo: https://github.com/astral-sh/ruff-pre-commit + # Ruff version. + rev: v0.14.1 + hooks: + - id: ruff + args: ["--fix"] + types_or: [python, pyi, jupyter] + - id: ruff-format + types_or: [python, pyi, jupyter] +# numpydoc +- repo: https://github.com/Carreau/velin + rev: 0.0.12 + hooks: + - id: velin + args: ["--write"] +# Python inside docs +- repo: https://github.com/asottile/blacken-docs + rev: 1.20.0 + hooks: + - id: blacken-docs +ci: + autoupdate_branch: devel diff --git a/.readthedocs.yaml b/.readthedocs.yaml new file mode 100644 index 000000000..79c271f43 --- /dev/null +++ b/.readthedocs.yaml @@ -0,0 +1,11 @@ +version: 2 + +build: + os: ubuntu-22.04 + tools: + python: "mambaforge-23.11" +conda: + environment: docs/rtd_environment.yml +sphinx: + configuration: docs/conf.py +formats: all diff --git a/AGENTS.md b/AGENTS.md new file mode 100644 index 000000000..6477b84ba --- /dev/null +++ b/AGENTS.md @@ -0,0 +1,148 @@ +# dpdata - Atomistic Data Format Manipulation + +dpdata is a Python package for manipulating atomistic data from computational science software. It supports format conversion between various atomistic simulation packages including VASP, DeePMD-kit, LAMMPS, GROMACS, Gaussian, ABACUS, and many others. + +Always reference these instructions first and fallback to search or bash commands only when you encounter unexpected information that does not match the info here. + +## Working Effectively + +- **Bootstrap and install the repository:** + - `cd /home/runner/work/dpdata/dpdata` (or wherever the repo is cloned) + - `uv pip install -e .` -- installs dpdata in development mode with core dependencies (numpy, scipy, h5py, monty, wcmatch) + - Test installation: `dpdata --version` -- should show version like "dpdata v0.1.dev2+..." + +- **Run tests:** + - `cd tests && python -m unittest discover` -- runs all 1826 tests in ~10 seconds. NEVER CANCEL. + - `cd tests && python -m unittest test_.py` -- run specific test modules (individual modules take ~0.5 seconds) + - `cd tests && coverage run --source=../dpdata -m unittest discover && coverage report` -- run tests with coverage + +- **Linting and formatting:** + - Install ruff: `uv pip install ruff` + - `ruff check dpdata/` -- lint the main package (takes ~1 second) + - `ruff format dpdata/` -- format code according to project style + - `ruff check --fix dpdata/` -- auto-fix linting issues where possible + +- **Pre-commit hooks:** + - Install: `uv pip install pre-commit` + - `pre-commit run --all-files` -- run all hooks on all files + - Hooks include: ruff linting/formatting, trailing whitespace, end-of-file-fixer, yaml/json/toml checks + +## Validation + +- **Always test CLI functionality after making changes:** + - `dpdata --help` -- ensure CLI still works + - `dpdata --version` -- verify version is correct + - Test a basic conversion if sample data is available + +- **Always run linting before committing:** + - `ruff check dpdata/` -- ensure no new linting errors + - `ruff format dpdata/` -- ensure code is properly formatted + +- **Run relevant tests for your changes:** + - For format-specific changes: `cd tests && python -m unittest test_*.py` + - For core system changes: `cd tests && python -m unittest test_system*.py test_multisystems.py` + - For CLI changes: `cd tests && python -m unittest test_cli.py` (if exists) + +## Build and Documentation + +- **Documentation:** + - `cd docs && make help` -- see all available build targets + - `cd docs && make html` -- build HTML documentation (requires additional dependencies) + - Documentation source is in `docs/` directory using Sphinx + - **NOTE:** Full docs build requires additional dependencies like `deepmodeling-sphinx` that may not be readily available + +- **Package building:** + - Uses setuptools with pyproject.toml configuration + - `uv pip install build && python -m build` -- create source and wheel distributions + - Version is managed by setuptools_scm from git tags + +## Common Tasks + +The following are outputs from frequently run commands. Reference them instead of re-running to save time. + +### Repository structure +``` +/home/runner/work/dpdata/dpdata/ +├── dpdata/ # Main package code +│ ├── __init__.py +│ ├── cli.py # Command-line interface +│ ├── system.py # Core System classes +│ ├── format.py # Format registry +│ ├── abacus/ # ABACUS format support +│ ├── amber/ # AMBER format support +│ ├── deepmd/ # DeePMD format support +│ ├── vasp/ # VASP format support +│ ├── xyz/ # XYZ format support +│ └── ... # Other format modules +├── tests/ # Test suite (91 test files) +├── docs/ # Sphinx documentation +├── plugin_example/ # Example plugin +├── pyproject.toml # Project configuration +└── README.md +``` + +### Key dependencies +- Core: numpy>=1.14.3, scipy, h5py, monty, wcmatch +- Optional: ase (ASE integration), parmed (AMBER), pymatgen (Materials Project), rdkit (molecular analysis) +- Testing: unittest (built-in), coverage +- Linting: ruff +- Docs: sphinx with various extensions + +### Test timing expectations +- Full test suite: ~10 seconds (1826 tests). NEVER CANCEL. +- Individual test modules: ~0.5 seconds +- Linting with ruff: ~1 second +- Documentation build: ~30 seconds + +### Common workflows +1. **Adding a new format:** + - Create module in `dpdata//` + - Implement format classes inheriting from appropriate base classes + - Add tests in `tests/test_*.py` + - Register format in the plugin system + +2. **Fixing bugs:** + - Write test that reproduces the bug first + - Make minimal fix to pass the test + - Run full test suite to ensure no regressions + - Run linting to ensure code style compliance + +3. **CLI changes:** + - Modify `dpdata/cli.py` + - Test with `dpdata --help` and specific commands + - Add/update tests if needed + +## Troubleshooting + +- **Installation timeouts:** Network timeouts during `uv pip install` are common. If this occurs, try: + - Individual package installation: `uv pip install numpy scipy h5py monty wcmatch` + - Use `--timeout` option: `uv pip install --timeout 300 -e .` + - Verify existing installation works: `dpdata --version` should work even if reinstall fails + +- **Optional dependency errors:** Many tests will skip or fail if optional dependencies (ase, parmed, pymatgen, rdkit) are not installed. This is expected. Core functionality will work with just the basic dependencies. + +- **Documentation build failures:** The docs build requires specific dependencies like `deepmodeling-sphinx` that may not be readily available. Use `make help` to see available targets, but expect build failures without full doc dependencies. + +- **Test artifacts:** The test suite generates temporary files (`tests/data_*`, `tests/tmp.*`, `tests/.coverage`). These are excluded by `.gitignore` and should not be committed. + +- **Import errors:** If you see import errors for specific modules, check if the corresponding optional dependency is installed. For example, ASE functionality requires `uv pip install ase`. + +## Critical Notes + +- **NEVER CANCEL** test runs or builds - they complete quickly (10 seconds for tests, 30 seconds for docs) +- Always run `ruff check` and `ruff format` before committing +- Test artifacts in `tests/` directory are excluded by `.gitignore` - don't commit them +- Optional dependencies are required for some formats but core functionality works without them +- The CLI tool `dpdata` is the main user interface for format conversion + +## Commit and PR Guidelines + +- **Use semantic commit messages** for all commits and PR titles following the format: `type(scope): description` + - **Types:** `feat` (new feature), `fix` (bug fix), `docs` (documentation), `style` (formatting), `refactor` (code restructuring), `test` (testing), `chore` (maintenance) + - **Examples:** + - `feat(vasp): add support for POSCAR format` + - `fix(cli): resolve parsing error for multi-frame files` + - `docs: update installation instructions` + - `test(amber): add tests for trajectory parsing` +- **PR titles** must follow semantic commit format +- **Commit messages** should be concise but descriptive of the actual changes made diff --git a/MANIFEST.in b/MANIFEST.in new file mode 100644 index 000000000..87f9a8cce --- /dev/null +++ b/MANIFEST.in @@ -0,0 +1,3 @@ +prune docs +prune tests +prune plugin_example diff --git a/README.md b/README.md index 2f3dc0d3a..fdf5f455e 100644 --- a/README.md +++ b/README.md @@ -1,209 +1,57 @@ -**dpdata** is a python package for manipulating DeePMD-kit, VASP, LAMMPS data formats. -dpdata only works with python 3.x. +# dpdata +[![DOI:10.1021/acs.jcim.5c01767](https://img.shields.io/badge/DOI-10.1021%2Facs.jcim.5c01767-blue)](https://doi.org/10.1021/acs.jcim.5c01767) +[![conda-forge](https://img.shields.io/conda/dn/conda-forge/dpdata?color=red&label=conda-forge&logo=conda-forge)](https://anaconda.org/conda-forge/dpdata) +[![pip install](https://img.shields.io/pypi/dm/dpdata?label=pip%20install&logo=pypi)](https://pypi.org/project/dpdata) +[![Documentation Status](https://readthedocs.org/projects/dpdata/badge/)](https://dpdata.readthedocs.io/) -# Installation -One can download the source code of dpdata by -```bash -git clone https://github.com/deepmodeling/dpdata.git dpdata -``` -then use `setup.py` to install the module -```bash -cd dpdata -python setup.py install -``` +**dpdata** is a Python package for manipulating atomistic data of software in computational science. -`dpdata` can also by install via pip -```bash -pip3 install dpdata -``` +## Credits +If you use this software, please cite the following paper: -# Quick start +- Jinzhe Zeng, Xingliang Peng, Yong-Bin Zhuang, Haidi Wang, Fengbo Yuan, Duo Zhang, Renxi Liu, Yingze Wang, Ping Tuo, Yuzhi Zhang, Yixiao Chen, Yifan Li, Cao Thang Nguyen, Jiameng Huang, Anyang Peng, Marián Rynik, Wei-Hong Xu, Zezhong Zhang, Xu-Yuan Zhou, Tao Chen, Jiahao Fan, Wanrun Jiang, Bowen Li, Denan Li, Haoxi Li, Wenshuo Liang, Ruihao Liao, Liping Liu, Chenxing Luo, Logan Ward, Kaiwei Wan, Junjie Wang, Pan Xiang, Chengqian Zhang, Jinchao Zhang, Rui Zhou, Jia-Xin Zhu, Linfeng Zhang, Han Wang, dpdata: A Scalable Python Toolkit for Atomistic Machine Learning Data Sets, *J. Chem. Inf. Model.*, 2025, DOI: [10.1021/acs.jcim.5c01767](https://doi.org/10.1021/acs.jcim.5c01767). [![Citations](https://citations.njzjz.win/10.1021/acs.jcim.5c01767)](https://badge.dimensions.ai/details/doi/10.1021/acs.jcim.5c01767) -This section gives some examples on how dpdata works. Firstly one needs to import the module in a python 3.x compatible code. -```python -import dpdata -``` -The typicall workflow of `dpdata` is +## Installation -1. Load data from vasp or lammps or deepmd-kit data files. -2. Manipulate data -3. Dump data to in a desired format +dpdata only supports Python 3.8 and above. You can [setup a conda/pip environment](https://docs.deepmodeling.com/faq/conda.html), and then use one of the following methods to install dpdata: +- Install via pip: `pip install dpdata` +- Install via conda: `conda install -c conda-forge dpdata` +- Install from source code: `git clone https://github.com/deepmodeling/dpdata && pip install ./dpdata` -## Load data -```python -d_poscar = dpdata.System('POSCAR', fmt = 'vasp/poscar') -``` -or let dpdata infer the format (`vasp/poscar`) of the file from the file name extension -```python -d_poscar = dpdata.System('my.POSCAR') -``` -The number of atoms, atom types, coordinates are loaded from the `POSCAR` and stored to a data `System` called `d_poscar`. -A data `System` (a concept used by [deepmd-kit](https://github.com/deepmodeling/deepmd-kit)) contains frames that has the same number of atoms of the same type. The order of the atoms should be consistent among the frames in one `System`. -It is noted that `POSCAR` only contains one frame. -If the multiple frames stored in, for example, a `OUTCAR` is wanted, -```python -d_outcar = dpdata.LabeledSystem('OUTCAR') -``` -The labels provided in the `OUTCAR`, i.e. energies, forces and virials (if any), are loaded by `LabeledSystem`. It is noted that the forces of atoms are always assumed to exist. `LabeledSystem` is a derived class of `System`. - -The `System` or `LabeledSystem` can be constructed from the following file formats with the `format key` in the table passed to argument `fmt`: - -| Software| format | multi frames | labeled | class | format key | -| ------- | :--- | :---: | :---: | :--- | :--- | -| vasp | poscar | False | False | System | 'vasp/poscar' | -| vasp | outcar | True | True | LabeledSystem | 'vasp/outcar' | -| vasp | xml | True | True | LabeledSystem | 'vasp/xml' | -| lammps | lmp | False | False | System | 'lammps/lmp' | -| lammps | dump | True | False | System | 'lammps/dump' | -| deepmd | raw | True | False | System | 'deepmd/raw' | -| deepmd | npy | True | False | System | 'deepmd/npy' | -| deepmd | raw | True | True | LabeledSystem | 'deepmd/raw' | -| deepmd | npy | True | True | LabeledSystem | 'deepmd/npy' | -| gaussian| log | False | True | LabeledSystem | 'gaussian/log'| -| gaussian| log | True | True | LabeledSystem | 'gaussian/md' | -| siesta | output | False | True | LabeledSystem | 'siesta/output'| -| siesta | aimd_output | True | True | LabeledSystem | 'siesta/aimd_output' | -| cp2k | output | False | True | LabeledSystem | 'cp2k/output' | -| cp2k | aimd_output | True | True | LabeledSystem | 'cp2k/aimd_output' | -| QE | log | False | True | LabeledSystem | 'qe/pw/scf' | -| QE | log | True | False | System | 'qe/cp/traj' | -| QE | log | True | True | LabeledSystem | 'qe/cp/traj' | -| Fhi-aims| output | True | True | LabeledSystem | 'fhi_aims/md' | -| Fhi-aims| output | False | True | LabeledSystem | 'fhi_aims/scf' | -|quip/gap|xyz|True|True|MultiSystems|'quip/gap/xyz'| -| PWmat | atom.config | False | False | System | 'pwmat/atom.config' | -| PWmat | movement | True | True | LabeledSystem | 'pwmat/movement' | -| PWmat | OUT.MLMD | True | True | LabeledSystem | 'pwmat/out.mlmd' | -| Amber | multi | True | True | LabeledSystem | 'amber/md' | -| Gromacs | gro | False | False | System | 'gromacs/gro' | - - -The Class `dpdata.MultiSystems` can read data from a dir which may contains many files of different systems, or from single xyz file which contains different systems. - -Use `dpdata.MultiSystems.from_dir` to read from a directory, `dpdata.MultiSystems` will walk in the directory -Recursively and find all file with specific file_name. Supports all the file formats that `dpdata.LabeledSystem` supports. - -Use `dpdata.MultiSystems.from_file` to read from single file. Now only support quip/gap/xyz format file. - -For example, for `quip/gap xyz` files, single .xyz file may contain many different configurations with different atom numbers and atom type. - -The following commands relating to `Class dpdata.MultiSystems` may be useful. -```python -# load data - -xyz_multi_systems = dpdata.MultiSystems.from_file(file_name='tests/xyz/xyz_unittest.xyz',fmt='quip/gap/xyz') -vasp_multi_systems = dpdata.MultiSystems.from_dir(dir_name='./mgal_outcar', file_name='OUTCAR', fmt='vasp/outcar') - -# use wildcard -vasp_multi_systems = dpdata.MultiSystems.from_dir(dir_name='./mgal_outcar', file_name='*OUTCAR', fmt='vasp/outcar') - -# print the multi_system infomation -print(xyz_multi_systems) -print(xyz_multi_systems.systems) # return a dictionaries - -# print the system infomation -print(xyz_multi_systems.systems['B1C9'].data) - -# dump a system's data to ./my_work_dir/B1C9_raw folder -xyz_multi_systems.systems['B1C9'].to_deepmd_raw('./my_work_dir/B1C9_raw') - -# dump all systems -xyz_multi_systems.to_deepmd_raw('./my_deepmd_data/') -``` +To test if the installation is successful, you may execute -You may also use the following code to parse muti-system: -``` -from dpdata import LabeledSystem,MultiSystems -from glob import glob -""" -process multi systems -""" -fs=glob('./*/OUTCAR') # remeber to change here !!! -ms=MultiSystems() -for f in fs: - try: - ls=LabeledSystem(f) - except: - print(f) - if len(ls)>0: - ms.append(ls) - -ms.to_deepmd_raw('deepmd') -ms.to_deepmd_npy('deepmd') +```bash +dpdata --version ``` -## Access data -These properties stored in `System` and `LabeledSystem` can be accessed by operator `[]` with the key of the property supplied, for example -```python -coords = d_outcar['coords'] -``` -Available properties are (nframe: number of frames in the system, natoms: total number of atoms in the system) - -| key | type | dimension | are labels | description -| --- | --- | --- | --- | --- -| 'atom_names' | list of str | ntypes | False | The name of each atom type -| 'atom_numbs' | list of int | ntypes | False | The number of atoms of each atom type -| 'atom_types' | np.ndarray | natoms | False | Array assigning type to each atom -| 'cells' | np.ndarray | nframes x 3 x 3 | False | The cell tensor of each frame -| 'coords' | np.ndarray | nframes x natoms x 3 | False | The atom coordinates -| 'energies' | np.ndarray | nframes | True | The frame energies -| 'forces' | np.ndarray | nframes x natoms x 3 | True | The atom forces -| 'virials' | np.ndarray | nframes x 3 x 3 | True | The virial tensor of each frame - - -## Dump data -The data stored in `System` or `LabeledSystem` can be dumped in 'lammps/lmp' or 'vasp/poscar' format, for example: -```python -d_outcar.to('lammps/lmp', 'conf.lmp', frame_idx=0) -``` -The first frames of `d_outcar` will be dumped to 'conf.lmp' -```python -d_outcar.to('vasp/poscar', 'POSCAR', frame_idx=-1) -``` -The last frames of `d_outcar` will be dumped to 'POSCAR'. +## Supported packages -The data stored in `LabeledSystem` can be dumped to deepmd-kit raw format, for example -```python -d_outcar.to('deepmd/raw', 'dpmd_raw') -``` -Or a simpler command: -```python -dpdata.LabeledSystem('OUTCAR').to('deepmd/raw', 'dpmd_raw') -``` -Frame selection can be implemented by -```python -dpdata.LabeledSystem('OUTCAR').sub_system([0,-1]).to('deepmd/raw', 'dpmd_raw') -``` -by which only the first and last frames are dumped to `dpmd_raw`. +`dpdata` is aimmed to support different kinds of atomistic packages: +- Atomistic machine learning packages, such as [DeePMD-kit](https://github.com/deepmodeling/deepmd-kit); +- Molecular dynamics packages, such as [LAMMPS](https://github.com/lammps/lammps) and [GROMACS](https://gitlab.com/gromacs/gromacs); +- Quantum chemistry packages, such as [VASP](https://www.vasp.at/), [Gaussian](https://gaussian.com), and [ABACUS](https://github.com/deepmodeling/abacus-develop); +- Atomistic visualization packages, such as [3Dmol.js](https://3dmol.csb.pitt.edu/). +- Other atomistic tools, such as [ASE](https://gitlab.com/ase/ase). +- Common formats such as `xyz`. -## replicate -dpdata will create a super cell of the current atom configuration. -```python -dpdata.System('./POSCAR').replicate((1,2,3,) ) -``` -tuple(1,2,3) means don't copy atom configuration in x direction, make 2 copys in y direction, make 3 copys in z direction. +All supported formats are listed [here](https://docs.deepmodeling.com/projects/dpdata/en/master/formats.html). +## Quick start -## perturb -By the following example, each frame of the original system (`dpdata.System('./POSCAR')`) is perturbed to generate three new frames. For each frame, the cell is perturbed by 5% and the atom positions are perturbed by 0.6 Angstrom. `atom_pert_style` indicates that the perturbation to the atom positions is subject to normal distribution. Other available options to `atom_pert_style` are`uniform` (uniform in a ball), and `const` (uniform on a sphere). -```python -perturbed_system = dpdata.System('./POSCAR').perturb(pert_num=3, - cell_pert_fraction=0.05, - atom_pert_distance=0.6, - atom_pert_style='normal') -print(perturbed_system.data) -``` +The quickest way to convert a simple file from one format to another one is to use the [command line](https://docs.deepmodeling.com/projects/dpdata/en/master/cli.html). -## replace -By the following example, Random 8 Hf atoms in the system will be replaced by Zr atoms with the atom postion unchanged. -```python -s=dpdata.System('tests/poscars/POSCAR.P42nmc',fmt='vasp/poscar') -s.replace('Hf', 'Zr', 8) -s.to_vasp_poscar('POSCAR.P42nmc.replace') +```sh +dpdata OUTCAR -i vasp/outcar -o deepmd/npy -O deepmd_data ``` +For advanced usage with Python APIs, [read dpdata documentation](https://docs.deepmodeling.com/projects/dpdata/). + +## Plugins + +- [cp2kdata](https://github.com/robinzyb/cp2kdata) adds the latest CP2K support for dpdata. +For how to create your own plugin packages, [read dpdata documentation](https://docs.deepmodeling.com/projects/dpdata/). diff --git a/benchmark/__init__.py b/benchmark/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/benchmark/test_import.py b/benchmark/test_import.py new file mode 100644 index 000000000..846d72b25 --- /dev/null +++ b/benchmark/test_import.py @@ -0,0 +1,20 @@ +from __future__ import annotations + +import subprocess +import sys + +import pytest + + +@pytest.mark.benchmark +def test_import(): + """Test import dpdata.""" + subprocess.check_output( + [sys.executable, "-c", "'from dpdata import LabeledSystem'"] + ).decode("ascii") + + +@pytest.mark.benchmark +def test_cli(): + """Test dpdata command.""" + subprocess.check_output([sys.executable, "-m", "dpdata", "-h"]).decode("ascii") diff --git a/docs/Makefile b/docs/Makefile index 1c9a12fe3..5970ce25e 100644 --- a/docs/Makefile +++ b/docs/Makefile @@ -17,4 +17,4 @@ help: # Catch-all target: route all unknown targets to Sphinx using the new # "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS). %: Makefile - @$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) \ No newline at end of file + @$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) diff --git a/docs/cli.rst b/docs/cli.rst new file mode 100644 index 000000000..ebcf19e62 --- /dev/null +++ b/docs/cli.rst @@ -0,0 +1,7 @@ +Command line interface +====================== + +.. argparse:: + :module: dpdata.cli + :func: dpdata_parser + :prog: dpdata diff --git a/docs/conf.py b/docs/conf.py index 51e185639..263cb5507 100644 --- a/docs/conf.py +++ b/docs/conf.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- # # Configuration file for the Sphinx documentation builder. # @@ -12,21 +11,26 @@ # add these directories to sys.path here. If the directory is relative to the # documentation root, use os.path.abspath to make it absolute, like shown here. # +from __future__ import annotations + import os +import subprocess as sp import sys -sys.path.insert(0, os.path.abspath('..')) +from datetime import date + +sys.path.insert(0, os.path.abspath("..")) # -- Project information ----------------------------------------------------- -project = 'dpdata' -copyright = '2019, Han Wang' -author = 'Han Wang' +project = "dpdata" +copyright = "2019-%d, DeepModeling " % date.today().year # noqa: UP031 +author = "Han Wang" # The short X.Y version -version = '0.0' +version = "0.0" # The full version, including alpha/beta/rc tags -release = '0.0.0-rc' +release = "0.0.0-rc" # -- General configuration --------------------------------------------------- @@ -39,24 +43,28 @@ # extensions coming with Sphinx (named 'sphinx.ext.*') or your custom # ones. extensions = [ - 'sphinxcontrib.napoleon', - 'sphinx.ext.mathjax', - 'sphinx.ext.viewcode', - 'sphinx.ext.githubpages', - 'm2r', + "deepmodeling_sphinx", + "sphinx_book_theme", + "sphinx.ext.mathjax", + "sphinx.ext.viewcode", + "sphinx.ext.intersphinx", + "numpydoc", + "myst_parser", + "sphinxarg.ext", + "jupyterlite_sphinx", ] # Add any paths that contain templates here, relative to this directory. -templates_path = ['_templates'] +templates_path = ["_templates"] # The suffix(es) of source filenames. # You can specify multiple suffix as a list of string: # # source_suffix = ['.rst', '.md'] -source_suffix = ['.rst', '.md'] +source_suffix = [".rst", ".md"] # The master toctree document. -master_doc = 'index' +master_doc = "index" # The language for content autogenerated by Sphinx. Refer to documentation # for a list of supported languages. @@ -68,10 +76,10 @@ # List of patterns, relative to source directory, that match files and # directories to ignore when looking for source files. # This pattern also affects html_static_path and html_extra_path . -exclude_patterns = ['_build', 'Thumbs.db', '.DS_Store'] +exclude_patterns = ["_build", "Thumbs.db", ".DS_Store"] # The name of the Pygments (syntax highlighting) style to use. -pygments_style = 'sphinx' +pygments_style = "sphinx" # -- Options for HTML output ------------------------------------------------- @@ -79,7 +87,7 @@ # The theme to use for HTML and HTML Help pages. See the documentation for # a list of builtin themes. # -html_theme = 'alabaster' +html_theme = "sphinx_book_theme" # Theme options are theme-specific and customize the look and feel of a theme # further. For a list of options available for each theme, see the @@ -90,7 +98,7 @@ # Add any paths that contain custom static files (such as style sheets) here, # relative to this directory. They are copied after the builtin static files, # so a file named "default.css" will overwrite the builtin "default.css". -html_static_path = ['_static'] +# html_static_path = ['_static'] # Custom sidebar templates, must be a dictionary that maps document names # to template names. @@ -106,7 +114,7 @@ # -- Options for HTMLHelp output --------------------------------------------- # Output file base name for HTML help builder. -htmlhelp_basename = 'dpdatadoc' +htmlhelp_basename = "dpdatadoc" # -- Options for LaTeX output ------------------------------------------------ @@ -115,15 +123,12 @@ # The paper size ('letterpaper' or 'a4paper'). # # 'papersize': 'letterpaper', - # The font size ('10pt', '11pt' or '12pt'). # # 'pointsize': '10pt', - # Additional stuff for the LaTeX preamble. # # 'preamble': '', - # Latex figure (float) alignment # # 'figure_align': 'htbp', @@ -133,8 +138,7 @@ # (source start file, target name, title, # author, documentclass [howto, manual, or own class]). latex_documents = [ - (master_doc, 'dpdata.tex', 'dpdata Documentation', - 'Han Wang', 'manual'), + (master_doc, "dpdata.tex", "dpdata Documentation", "Han Wang", "manual"), ] @@ -142,10 +146,7 @@ # One entry per manual page. List of tuples # (source start file, name, description, authors, manual section). -man_pages = [ - (master_doc, 'dpdata', 'dpdata Documentation', - [author], 1) -] +man_pages = [(master_doc, "dpdata", "dpdata Documentation", [author], 1)] # -- Options for Texinfo output ---------------------------------------------- @@ -154,10 +155,58 @@ # (source start file, target name, title, author, # dir menu entry, description, category) texinfo_documents = [ - (master_doc, 'dpdata', 'dpdata Documentation', - author, 'dpdata', 'One line description of project.', - 'Miscellaneous'), + ( + master_doc, + "dpdata", + "dpdata Documentation", + author, + "dpdata", + "One line description of project.", + "Miscellaneous", + ), ] # -- Extension configuration ------------------------------------------------- +def run_apidoc(_): + from sphinx.ext.apidoc import main + + sys.path.append(os.path.join(os.path.dirname(__file__), "..")) + cur_dir = os.path.abspath(os.path.dirname(__file__)) + module = os.path.join(cur_dir, "..", "dpdata") + main( + [ + "-M", + "--tocfile", + "api", + "-H", + "API documentation", + "-o", + os.path.join(cur_dir, "api"), + module, + "--force", + ] + ) + + +def run_formats(_): + sp.check_output([sys.executable, "make_format.py"]) + + +def setup(app): + app.connect("builder-inited", run_apidoc) + app.connect("builder-inited", run_formats) + + +intersphinx_mapping = { + "numpy": ("https://docs.scipy.org/doc/numpy/", None), + "python": ("https://docs.python.org/", None), + "ase": ("https://wiki.fysik.dtu.dk/ase/", None), + "monty": ("https://guide.materialsvirtuallab.org/monty/", None), + "h5py": ("https://docs.h5py.org/en/stable/", None), +} + +# jupyterlite +jupyterlite_contents = "./nb" +jupyterlite_bind_ipynb_suffix = False +jupyterlite_silence = False diff --git a/docs/credits.rst b/docs/credits.rst new file mode 100644 index 000000000..f8cfc8439 --- /dev/null +++ b/docs/credits.rst @@ -0,0 +1,4 @@ +Authors +======= + +.. git-shortlog-authors:: diff --git a/docs/drivers.rst b/docs/drivers.rst new file mode 100644 index 000000000..19cc06196 --- /dev/null +++ b/docs/drivers.rst @@ -0,0 +1,8 @@ +Supported Drivers +================= + +dpdata supports the following drivers: + +.. csv-table:: Supported Drivers + :file: drivers.csv + :header-rows: 1 diff --git a/docs/environment.yml b/docs/environment.yml new file mode 100644 index 000000000..89d2e5cad --- /dev/null +++ b/docs/environment.yml @@ -0,0 +1,12 @@ +name: dpdata +channels: + - https://repo.mamba.pm/emscripten-forge + - conda-forge +dependencies: + - xeus-python + - numpy + - scipy + - monty + - wcmatch + - pip: + - .. diff --git a/docs/formats.rst b/docs/formats.rst new file mode 100644 index 000000000..41ca90916 --- /dev/null +++ b/docs/formats.rst @@ -0,0 +1,15 @@ +Supported Formats +================= + +dpdata supports the following formats: + +.. csv-table:: Supported Formats + :file: formats.csv + :header-rows: 1 + + +.. toctree:: + :maxdepth: 1 + :glob: + + formats/* diff --git a/docs/index.rst b/docs/index.rst index 5ea8253f2..2be6e7570 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -6,25 +6,35 @@ Welcome to dpdata's documentation! ================================== -.. toctree:: - :maxdepth: 2 - :caption: Contents: - - -.. mdinclude:: ../README.md +dpdata is a Python package for manipulating atomistic data of software in computational science. +If you use this software, please cite the following paper: -API documentation -================= +- Jinzhe Zeng, Xingliang Peng, Yong-Bin Zhuang, Haidi Wang, Fengbo + Yuan, Duo Zhang, Renxi Liu, Yingze Wang, Ping Tuo, Yuzhi Zhang, + Yixiao Chen, Yifan Li, Cao Thang Nguyen, Jiameng Huang, Anyang Peng, + Marián Rynik, Wei-Hong Xu, Zezhong Zhang, Xu-Yuan Zhou, Tao Chen, + Jiahao Fan, Wanrun Jiang, Bowen Li, Denan Li, Haoxi Li, Wenshuo + Liang, Ruihao Liao, Liping Liu, Chenxing Luo, Logan Ward, Kaiwei Wan, + Junjie Wang, Pan Xiang, Chengqian Zhang, Jinchao Zhang, Rui Zhou, + Jia-Xin Zhu, Linfeng Zhang, Han Wang, dpdata: A Scalable Python + Toolkit for Atomistic Machine Learning Data Sets, *J. Chem. Inf. + Model.*, 2025. -.. automodule:: dpdata - -.. autoclass:: System - :members: __init__, __getitem__, get_nframes, get_natoms, sub_system, append, apply_pbc, to_lammps_lmp, to_vasp_poscar - -.. autoclass:: LabeledSystem - :members: __init__, sub_system, to_deepmd_raw, to_deepmd_npy +.. toctree:: + :maxdepth: 2 + :caption: Contents: + installation + systems/index + try_dpdata + cli + formats + drivers + minimizers + plugin + api/api + credits Indices and tables ================== diff --git a/docs/installation.md b/docs/installation.md new file mode 100644 index 000000000..1b24e0051 --- /dev/null +++ b/docs/installation.md @@ -0,0 +1,13 @@ +# Installation + +dpdata only supports Python 3.8 and above. You can [setup a conda/pip environment](https://docs.deepmodeling.com/faq/conda.html), and then use one of the following methods to install dpdata: + +- Install via pip: `pip install dpdata` +- Install via conda: `conda install -c conda-forge dpdata` +- Install from source code: `git clone https://github.com/deepmodeling/dpdata && pip install ./dpdata` + +To test if the installation is successful, you may execute + +```bash +dpdata --version +``` diff --git a/docs/make_format.py b/docs/make_format.py new file mode 100644 index 000000000..e9c1f60d3 --- /dev/null +++ b/docs/make_format.py @@ -0,0 +1,386 @@ +from __future__ import annotations + +import csv +import os +from collections import defaultdict +from inspect import Parameter, Signature, cleandoc, signature +from typing import Literal + +from numpydoc.docscrape import Parameter as numpydoc_Parameter +from numpydoc.docscrape_sphinx import SphinxDocString + +from dpdata.bond_order_system import BondOrderSystem + +# ensure all plugins are loaded! +from dpdata.driver import Driver, Minimizer +from dpdata.format import Format +from dpdata.system import LabeledSystem, MultiSystems, System + + +def get_formats() -> dict: + formats = defaultdict(list) + for kk, ff in Format.get_formats().items(): + formats[ff].append(kk) + return formats + + +def get_driver() -> dict: + drivers = defaultdict(list) + for kk, ff in Driver.get_drivers().items(): + drivers[ff].append(kk) + return drivers + + +def get_minimizer() -> dict: + minimizers = defaultdict(list) + for kk, ff in Minimizer.get_minimizers().items(): + minimizers[ff].append(kk) + return minimizers + + +def detect_overridden(cls: Format, method: str) -> bool: + """Check whether a method is override. + + Parameters + ---------- + cls : Format + a format + method : str + method name + + Returns + ------- + bool + whether a method is overridden + """ + return method in cls.__dict__ + + +def get_cls_link(cls: object) -> str: + """Returns class link. + + Parameters + ---------- + cls : object + the class + + Returns + ------- + str + the link of a class + """ + return ":class:`{} <{}>`".format( + cls.__name__, ".".join([cls.__module__, cls.__name__]) + ) + + +def check_supported(fmt: Format): + methods = {} + for mtd in [ + "from_system", + "to_system", + "from_labeled_system", + "to_labeled_system", + "from_bond_order_system", + "to_bond_order_system", + "from_multi_systems", + "to_multi_systems", + ]: + if detect_overridden(fmt, mtd): + methods[mtd] = None + if mtd == "to_system": + methods["to_labeled_system"] = None + if fmt.MultiMode != fmt.MultiModes.NotImplemented: + methods["from_multi_systems"] = None + methods["to_multi_systems"] = None + return list(methods.keys()) + + +method_links = { + "from_system": ":ref:`System() <{}_{}>`", + "to_system": ":ref:`System.to() <{}_{}>`", + "from_labeled_system": ":ref:`LabeledSystem() <{}_{}>`", + "to_labeled_system": ":ref:`LabeledSystem.to() <{}_{}>`", + "from_bond_order_system": ":ref:`BondOrderSystem() <{}_{}>`", + "to_bond_order_system": ":ref:`BondOrderSystem.to() <{}_{}>`", + "from_multi_systems": ":ref:`MultiSystems.load_systems_from_file() <{}_{}>`", + "to_multi_systems": ":ref:`MultiSystems.to() <{}_{}>`", +} + +method_classes = { + "from_system": "System", + "to_system": "System", + "from_labeled_system": "LabeledSystem", + "to_labeled_system": "LabeledSystem", + "from_bond_order_system": "BondOrderSystem", + "to_bond_order_system": "BondOrderSystem", + "from_multi_systems": "MultiSystems", + "to_multi_systems": "MultiSystems", +} + +method_cls_obj = { + "from_system": System, + "to_system": System, + "from_labeled_system": LabeledSystem, + "to_labeled_system": LabeledSystem, + "from_bond_order_system": BondOrderSystem, + "to_bond_order_system": BondOrderSystem, + "from_multi_systems": MultiSystems, + "to_multi_systems": MultiSystems, +} + + +def generate_sub_format_pages(formats: dict): + """Generate sub format pages.""" + os.makedirs("formats", exist_ok=True) + for format, alias in formats.items(): + # format: Format, alias: list[str] + buff = [] + buff.append(f".. _{format.__name__}:") + buff.append("") + for aa in alias: + buff.append(f"{aa} format") + buff.append("=" * len(buff[-1])) + buff.append("") + buff.append(f"Class: {get_cls_link(format)}") + buff.append("") + + docstring = format.__doc__ + if docstring is not None: + docstring = cleandoc(docstring) + rst = str(SphinxDocString(docstring)) + buff.append(rst) + buff.append("") + + buff.append("Conversions") + buff.append("-----------") + methods = check_supported(format) + for method in methods: + buff.append("") + buff.append(f".. _{format.__name__}_{method}:") + buff.append("") + if method.startswith("from_"): + buff.append(f"Convert from this format to {method_classes[method]}") + buff.append("`" * len(buff[-1])) + elif method.startswith("to_"): + buff.append(f"Convert from {method_classes[method]} to this format") + buff.append("`" * len(buff[-1])) + buff.append("") + method_obj = getattr(format, method) + if ( + method == "to_labeled_system" + and method not in format.__dict__ + and "to_system" in format.__dict__ + ): + method_obj = getattr(format, "to_system") + docstring = method_obj.__doc__ + if docstring is not None: + docstring = cleandoc(docstring) + sig = signature(method_obj) + parameters = dict(sig.parameters) + return_annotation = sig.return_annotation + # del self + del parameters[list(parameters)[0]] + # del data + if method.startswith("to_"): + del parameters[list(parameters)[0]] + if "args" in parameters: + del parameters["args"] + if "kwargs" in parameters: + del parameters["kwargs"] + if method == "to_multi_systems" or method.startswith("from_"): + sig = Signature( + list(parameters.values()), return_annotation=method_cls_obj[method] + ) + else: + sig = Signature( + list(parameters.values()), return_annotation=return_annotation + ) + sig = str(sig) + if method.startswith("from_"): + if method != "from_multi_systems": + for aa in alias: + parameters["fmt"] = Parameter( + "fmt", + Parameter.POSITIONAL_OR_KEYWORD, + default=None, + annotation=Literal[aa], + ) + sig_fmt = Signature( + list(parameters.values()), + return_annotation=method_cls_obj[method], + ) + sig_fmt = str(sig_fmt) + buff.append( + f""".. py:function:: dpdata.{method_classes[method]}{sig_fmt}""" + ) + buff.append(""" :noindex:""") + for aa in alias: + buff.append( + """.. py:function:: dpdata.{}.from_{}{}""".format( + method_classes[method], + aa.replace("/", "_").replace(".", ""), + sig, + ) + ) + buff.append(""" :noindex:""") + buff.append("") + if docstring is None or method not in format.__dict__: + docstring = f""" Convert this format to :class:`{method_classes[method]}`.""" + doc_obj = SphinxDocString(docstring) + if len(doc_obj["Parameters"]) > 0: + doc_obj["Parameters"] = [ + xx + for xx in doc_obj["Parameters"] + if xx.name not in ("*args", "**kwargs") + ] + else: + if method == "from_multi_systems": + doc_obj["Parameters"] = [ + numpydoc_Parameter( + "directory", + "str", + ["directory of systems"], + ) + ] + doc_obj["Yields"] = [] + doc_obj["Returns"] = [ + numpydoc_Parameter("", method_classes[method], ["converted system"]) + ] + rst = " " + str(doc_obj) + buff.append(rst) + buff.append("") + elif method.startswith("to_"): + for aa in alias: + parameters = { + "fmt": Parameter( + "fmt", + Parameter.POSITIONAL_OR_KEYWORD, + annotation=Literal[aa], + ), + **parameters, + } + if method == "to_multi_systems": + sig_fmt = Signature( + list(parameters.values()), + return_annotation=method_cls_obj[method], + ) + else: + sig_fmt = Signature( + list(parameters.values()), + return_annotation=return_annotation, + ) + sig_fmt = str(sig_fmt) + buff.append( + f""".. py:function:: dpdata.{method_classes[method]}.to{sig_fmt}""" + ) + buff.append(""" :noindex:""") + for aa in alias: + buff.append( + """.. py:function:: dpdata.{}.to_{}{}""".format( + method_classes[method], + aa.replace("/", "_").replace(".", ""), + sig, + ) + ) + buff.append(""" :noindex:""") + buff.append("") + if docstring is None or ( + method not in format.__dict__ + and not ( + method == "to_labeled_system" + and method not in format.__dict__ + and "to_system" in format.__dict__ + ) + ): + docstring = ( + f"Convert :class:`{method_classes[method]}` to this format." + ) + doc_obj = SphinxDocString(docstring) + if len(doc_obj["Parameters"]) > 0: + doc_obj["Parameters"] = [ + xx + for xx in doc_obj["Parameters"][1:] + if xx.name not in ("*args", "**kwargs") + ] + else: + if method == "to_multi_systems": + doc_obj["Parameters"] = [ + numpydoc_Parameter( + "directory", + "str", + ["directory to save systems"], + ) + ] + if method == "to_multi_systems": + doc_obj["Yields"] = [] + doc_obj["Returns"] = [ + numpydoc_Parameter("", method_classes[method], ["this system"]) + ] + rst = " " + str(doc_obj) + buff.append(rst) + buff.append("") + buff.append("") + buff.append("") + + with open(f"formats/{format.__name__}.rst", "w") as rstfile: + rstfile.write("\n".join(buff)) + + +if __name__ == "__main__": + formats = get_formats() + with open("formats.csv", "w", newline="") as csvfile: + fieldnames = [ + "Format", + "Alias", + "Supported Conversions", + ] + writer = csv.DictWriter(csvfile, fieldnames=fieldnames) + + writer.writeheader() + for kk, vv in formats.items(): + writer.writerow( + { + "Format": f":ref:`{kk.__name__}`", + "Alias": "\n".join(f"``{vvv}``" for vvv in vv), + "Supported Conversions": "\n".join( + method_links[mtd].format(kk.__name__, mtd) + for mtd in check_supported(kk) + ), + } + ) + + drivers = get_driver() + with open("drivers.csv", "w", newline="") as csvfile: + fieldnames = [ + "Class", + "Alias", + ] + writer = csv.DictWriter(csvfile, fieldnames=fieldnames) + + writer.writeheader() + for kk, vv in drivers.items(): + writer.writerow( + { + "Class": get_cls_link(kk), + "Alias": "\n".join(f"``{vvv}``" for vvv in vv), + } + ) + + minimizers = get_minimizer() + with open("minimizers.csv", "w", newline="") as csvfile: + fieldnames = [ + "Class", + "Alias", + ] + writer = csv.DictWriter(csvfile, fieldnames=fieldnames) + + writer.writeheader() + for kk, vv in minimizers.items(): + writer.writerow( + { + "Class": get_cls_link(kk), + "Alias": "\n".join(f"``{vvv}``" for vvv in vv), + } + ) + generate_sub_format_pages(formats) diff --git a/docs/minimizers.rst b/docs/minimizers.rst new file mode 100644 index 000000000..88551081d --- /dev/null +++ b/docs/minimizers.rst @@ -0,0 +1,8 @@ +Supported Minimizers +==================== + +dpdata supports the following minimizers: + +.. csv-table:: Supported Minimizers + :file: minimizers.csv + :header-rows: 1 diff --git a/docs/nb/OUTCAR b/docs/nb/OUTCAR new file mode 100644 index 000000000..15041df5f --- /dev/null +++ b/docs/nb/OUTCAR @@ -0,0 +1,2491 @@ + vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jan 29 2020 12:26:58) complex + + executed on LinuxIFC date 2020.05.07 01:33:18 + running on 16 total cores + distrk: each k-point on 16 cores, 1 groups + distr: one band on NCORES_PER_BAND= 1 cores, 16 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + POTCAR: PAW_PBE O_h 06Feb2004 + POTCAR: PAW_PBE H_h 06Feb2004 + + ----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| For optimal performance we recommend to set | +| NCORE= 4 - approx SQRT( number of cores) | +| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | +| This setting can greatly improve the performance of VASP for DFT. | +| The default, NCORE=1 might be grossly inefficient | +| on modern multi-core architectures or massively parallel machines. | +| Do your own testing !!!! | +| Unfortunately you need to use the default for GW and RPA calculations. | +| (for HF NCORE is supported but not extensively tested yet) | +| | + ----------------------------------------------------------------------------- + + POTCAR: PAW_PBE O_h 06Feb2004 + VRHFIN =O: s2p4 + LEXCH = PE + EATOM = 432.3788 eV, 31.7789 Ry + + TITEL = PAW_PBE O_h 06Feb2004 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 0.800 partial core radius + POMASS = 16.000; ZVAL = 6.000 mass and valenz + RCORE = 1.100 outmost cutoff radius + RWIGS = 1.400; RWIGS = 0.741 wigner-seitz radius (au A) + ENMAX = 700.000; ENMIN = 500.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 888.804 + DEXC = 0.000 + RMAX = 1.128 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.125 radius for radial grids + RDEPT = 1.088 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -514.6923 2.0000 + 2 0 0.50 -23.9615 2.0000 + 2 1 0.50 -9.0305 4.0000 + 3 2 1.50 -9.5241 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -23.9615319 23 1.100 + 0 -25.3221145 23 1.100 + 1 -9.0304911 23 1.100 + 1 -5.4802209 23 1.100 + 2 -9.5240782 7 1.100 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE H_h 06Feb2004 + VRHFIN =H: ultrasoft test + LEXCH = PE + EATOM = 12.4884 eV, 0.9179 Ry + + TITEL = PAW_PBE H_h 06Feb2004 + LULTRA = F use ultrasoft PP ? + IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 0.000 partial core radius + POMASS = 1.000; ZVAL = 1.000 mass and valenz + RCORE = 0.800 outmost cutoff radius + RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) + ENMAX = 700.000; ENMIN = 350.000 eV + RCLOC = 0.701 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 1000.000 + RMAX = 0.819 core radius for proj-oper + RAUG = 1.000 factor for augmentation sphere + RDEP = 0.817 radius for radial grids + RDEPT = 0.817 core radius for aug-charge + + Atomic configuration + 2 entries + n l j E occ. + 1 0 0.50 -6.4927 1.0000 + 2 1 0.50 -3.4015 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -6.4927493 23 0.800 + 0 6.8029130 23 0.800 + 1 -6.8029130 23 0.800 + local pseudopotential read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 3 + number of lm-projection operators is LMMAX = 5 + + PAW_PBE O_h 06Feb2004 : + energy of atom 1 EATOM= -432.3788 + kinetic energy error for atom= 0.0035 (will be added to EATOM!!) + PAW_PBE H_h 06Feb2004 : + energy of atom 2 EATOM= -12.4884 + kinetic energy error for atom= 0.0001 (will be added to EATOM!!) + + + POSCAR: O2 H4 + positions in cartesian coordinates + No initial velocities read in + exchange correlation table for LEXCH = 8 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.121 0.105 0.117- 4 1.01 3 1.03 + 2 0.879 0.105 0.117- 6 1.02 5 1.02 + 3 0.132 0.170 0.116- 1 1.03 + 4 0.088 0.111 0.118- 1 1.01 + 5 0.870 0.066 0.171- 2 1.02 + 6 0.870 0.066 0.064- 2 1.02 + + +IMPORTANT INFORMATION: All symmetrisations will be switched off! +NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. + + + + +Automatic generation of k-mesh. + generate k-points for: 1 1 1 +Space group operators: + irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z + 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + Subroutine IBZKPT returns following result: + =========================================== + + Found 1 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + + + Subroutine IBZKPT_HF returns following result: + ============================================== + + Found 1 k-points in 1st BZ + the following 1 k-points will be used (e.g. in the exchange kernel) + Following reciprocal coordinates: # in IRBZ + 0.000000 0.000000 0.000000 1.00000000 1 t-inv F + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 16 + number of dos NEDOS = 301 number of ions NIONS = 6 + non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 + total plane-waves NPLWV = ****** + max r-space proj IRMAX = 1 max aug-charges IRDMAX= 15493 + dimension x,y,z NGX = 384 NGY = 192 NGZ = 192 + dimension x,y,z NGXF= 768 NGYF= 384 NGZF= 384 + support grid NGXF= 768 NGYF= 384 NGZF= 384 + ions per type = 2 4 + NGX,Y,Z is equivalent to a cutoff of 21.28, 21.28, 21.28 a.u. + NGXF,Y,Z is equivalent to a cutoff of 42.56, 42.56, 42.56 a.u. + + SYSTEM = unknown system + POSCAR = O2 H4 + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = a normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + METAGGA= F non-selfconsistent MetaGGA calc. + + Electronic Relaxation 1 + ENCUT = 1500.0 eV 110.25 Ry 10.50 a.u. 94.74 47.37 47.37*2*pi/ulx,y,z + ENINI = 1500.0 initial cutoff + ENAUG = 1000.0 eV augmentation charge cutoff + NELM = 60; NELMIN= 4; NELMDL= -5 # of ELM steps + EDIFF = 0.1E-07 stopping-criterion for ELM + LREAL = F real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = 0.00000 0.00000 + Ionic relaxation + EDIFFG = 0.1E-06 stopping-criterion for IOM + NSW = 0 number of steps for IOM + NBLOCK = 1; KBLOCK = 1 inner block; outer block + IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 0 steps in history (QN), initial steepest desc. (CG) + ISIF = 2 stress and relaxation + IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 0 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.5000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.206E-25a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 16.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 16.00 1.00 + Ionic Valenz + ZVAL = 6.00 1.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 + NELECT = 16.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 68 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0000 energy-eigenvalue tresh-hold + EBREAK = 0.16E-09 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 1125.00 7591.87 + Fermi-wavevector in a.u.,A,eV,Ry = 0.218280 0.412489 0.648264 0.047646 + Thomas-Fermi vector in A = 0.996232 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 8 internal setting for exchange type + VOSKOWN= 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + LINTERFAST= F fast interpolation + KINTER = 0 interpolate to denser k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + + + +-------------------------------------------------------------------------------------------------------- + + + Static calculation + charge density and potential will be updated during run + non-spin polarized calculation + RMM-DIIS sequential band-by-band and + variant of blocked Davidson during initial phase + perform sub-space diagonalisation + before iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 8 + reciprocal scheme for non local part + use partial core corrections + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Gauss-broadening in eV SIGMA = 0.05 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 1500.00 + volume of cell : 6750.00 + direct lattice vectors reciprocal lattice vectors + 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 + 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 + 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 + + length of vectors + 30.000000000 15.000000000 15.000000000 0.033333333 0.066666667 0.066666667 + + + + k-points in units of 2pi/SCALE and weight: read from INCAR + 0.00000000 0.00000000 0.00000000 1.000 + + k-points in reciprocal lattice and weights: read from INCAR + 0.00000000 0.00000000 0.00000000 1.000 + + position of ions in fractional coordinates (direct lattice) + 0.12126746 0.10473971 0.11733333 + 0.87873254 0.10473971 0.11733333 + 0.13194264 0.17027479 0.11626154 + 0.08787106 0.11115189 0.11766219 + 0.86972453 0.06627868 0.17073627 + 0.86985000 0.06605326 0.06404818 + + position of ions in cartesian coordinates (Angst): + 3.63802389 1.57109570 1.76000001 + 26.36197611 1.57109570 1.76000001 + 3.95827906 2.55412181 1.74392306 + 2.63613168 1.66727831 1.76493284 + 26.09173582 0.99418024 2.56104402 + 26.09549990 0.99079897 0.96072265 + + + +-------------------------------------------------------------------------------------------------------- + + + k-point 1 : 0.0000 0.0000 0.0000 plane waves: 889965 + + maximum and minimum number of plane-waves per node : 889965 889965 + + maximum number of plane-waves: 889965 + maximum index in each direction: + IXMAX= 94 IYMAX= 47 IZMAX= 47 + IXMIN= -94 IYMIN= -47 IZMIN= -47 + + + serial 3D FFT for wavefunctions + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP MPI-rank0 1504469. kBytes +======================================================================= + + base : 30000. kBytes + nonl-proj : 199352. kBytes + fftplans : 295613. kBytes + grid : 965246. kBytes + one-center: 18. kBytes + wavefun : 14240. kBytes + + INWAV: cpu time 0.0000: real time 0.0000 + Broyden mixing: mesh for mixing (old mesh) + NGX =189 NGY = 95 NGZ = 95 + (NGX =768 NGY =384 NGZ =384) + gives a total of ****** points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 16.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for augmentation-charges 886 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.094 + Maximum number of real-space cells 2x 3x 3 + Maximum number of reciprocal cells 4x 2x 2 + + FEWALD: cpu time 0.0022: real time 0.0022 + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 7.8125: real time 7.8318 + SETDIJ: cpu time 0.0016: real time 0.0017 + EDDAV: cpu time 7.6793: real time 7.6982 + DOS: cpu time 0.0012: real time 0.0013 + -------------------------------------------- + LOOP: cpu time 15.4947: real time 15.5330 + + eigenvalue-minimisations : 48 + total energy-change (2. order) : 0.1514268E+03 (-0.4031052E+03) + number of electron 16.0000000 magnetization + augmentation part 16.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -972.38151982 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 60.59470546 + PAW double counting = 697.41634940 -699.85762974 + entropy T*S EENTRO = -0.00002531 + eigenvalues EBANDS = -96.53607144 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 151.42675751 eV + + energy without entropy = 151.42678283 energy(sigma->0) = 151.42677017 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 9.5427: real time 9.5657 + DOS: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 9.5438: real time 9.5667 + + eigenvalue-minimisations : 64 + total energy-change (2. order) :-0.1039947E+03 (-0.1039945E+03) + number of electron 16.0000000 magnetization + augmentation part 16.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -972.38151982 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 60.59470546 + PAW double counting = 697.41634940 -699.85762974 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -200.53075803 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 47.43209623 eV + + energy without entropy = 47.43209623 energy(sigma->0) = 47.43209623 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 7.6121: real time 7.6304 + DOS: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 7.6130: real time 7.6314 + + eigenvalue-minimisations : 48 + total energy-change (2. order) :-0.7308666E+02 (-0.7308666E+02) + number of electron 16.0000000 magnetization + augmentation part 16.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -972.38151982 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 60.59470546 + PAW double counting = 697.41634940 -699.85762974 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -273.61741821 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -25.65456395 eV + + energy without entropy = -25.65456395 energy(sigma->0) = -25.65456395 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 5.6924: real time 5.7061 + DOS: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 5.6934: real time 5.7071 + + eigenvalue-minimisations : 32 + total energy-change (2. order) :-0.6216357E+01 (-0.6216357E+01) + number of electron 16.0000000 magnetization + augmentation part 16.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -972.38151982 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 60.59470546 + PAW double counting = 697.41634940 -699.85762974 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -279.83377498 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -31.87092072 eV + + energy without entropy = -31.87092072 energy(sigma->0) = -31.87092072 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 9.5565: real time 9.5798 + DOS: cpu time 0.0009: real time 0.0009 + CHARGE: cpu time 1.7681: real time 1.7724 + MIXING: cpu time 0.1715: real time 0.1721 + -------------------------------------------- + LOOP: cpu time 11.4970: real time 11.5251 + + eigenvalue-minimisations : 64 + total energy-change (2. order) :-0.1289698E+00 (-0.1289698E+00) + number of electron 16.0000000 magnetization + augmentation part 0.2051310 magnetization + + Broyden mixing: + rms(total) = 0.18249E+01 rms(broyden)= 0.18249E+01 + rms(prec ) = 0.18540E+01 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -972.38151982 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 60.59470546 + PAW double counting = 697.41634940 -699.85762974 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -279.96274475 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -31.99989048 eV + + energy without entropy = -31.99989048 energy(sigma->0) = -31.99989048 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 7.6238: real time 7.6421 + SETDIJ: cpu time 0.0014: real time 0.0014 + EDDIAG: cpu time 1.4681: real time 1.4721 + RMM-DIIS: cpu time 10.8174: real time 10.8434 + ORTHCH: cpu time 0.0504: real time 0.0506 + DOS: cpu time 0.0003: real time 0.0003 + CHARGE: cpu time 1.7771: real time 1.7815 + MIXING: cpu time 0.1561: real time 0.1565 + -------------------------------------------- + LOOP: cpu time 21.8947: real time 21.9479 + + eigenvalue-minimisations : 48 + total energy-change (2. order) : 0.3401693E+01 (-0.1284952E+01) + number of electron 16.0000000 magnetization + augmentation part 0.1254852 magnetization + + Broyden mixing: + rms(total) = 0.18033E+01 rms(broyden)= 0.18033E+01 + rms(prec ) = 0.18063E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4926 + 0.4926 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1018.21992079 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.07085790 + PAW double counting = 1513.45144763 -1516.49098254 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -232.60054874 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.59819759 eV + + energy without entropy = -28.59819759 energy(sigma->0) = -28.59819759 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 7.6784: real time 7.6969 + SETDIJ: cpu time 0.0013: real time 0.0013 + EDDIAG: cpu time 1.4491: real time 1.4526 + RMM-DIIS: cpu time 11.7565: real time 11.7847 + ORTHCH: cpu time 0.0517: real time 0.0518 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 1.7699: real time 1.7742 + MIXING: cpu time 0.1616: real time 0.1620 + -------------------------------------------- + LOOP: cpu time 22.8690: real time 22.9239 + + eigenvalue-minimisations : 54 + total energy-change (2. order) : 0.4794357E-01 (-0.1172557E+00) + number of electron 16.0000000 magnetization + augmentation part 0.1054543 magnetization + + Broyden mixing: + rms(total) = 0.15927E+01 rms(broyden)= 0.15927E+01 + rms(prec ) = 0.15947E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8963 + 1.7150 2.0777 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1023.40193777 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.35110808 + PAW double counting = 2211.92332504 -2214.95865315 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -227.65504518 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.55025402 eV + + energy without entropy = -28.55025402 energy(sigma->0) = -28.55025402 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 7.6686: real time 7.6873 + SETDIJ: cpu time 0.0013: real time 0.0013 + EDDIAG: cpu time 1.4660: real time 1.4696 + RMM-DIIS: cpu time 10.5114: real time 10.5366 + ORTHCH: cpu time 0.0525: real time 0.0526 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 1.7796: real time 1.7838 + MIXING: cpu time 0.1670: real time 0.1674 + -------------------------------------------- + LOOP: cpu time 21.6468: real time 21.6989 + + eigenvalue-minimisations : 46 + total energy-change (2. order) :-0.8265731E+00 (-0.6778624E+00) + number of electron 16.0000000 magnetization + augmentation part 0.1566603 magnetization + + Broyden mixing: + rms(total) = 0.11958E+01 rms(broyden)= 0.11958E+01 + rms(prec ) = 0.12069E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3893 + 2.2500 0.9590 0.9590 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1009.44372392 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 62.60721834 + PAW double counting = 6839.84251395 -6842.35630999 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -242.21747444 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -29.37682711 eV + + energy without entropy = -29.37682711 energy(sigma->0) = -29.37682711 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 7.6537: real time 7.6720 + SETDIJ: cpu time 0.0015: real time 0.0015 + EDDIAG: cpu time 1.4659: real time 1.4695 + RMM-DIIS: cpu time 10.7640: real time 10.7901 + ORTHCH: cpu time 0.0521: real time 0.0522 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 1.7702: real time 1.7744 + MIXING: cpu time 0.1729: real time 0.1733 + -------------------------------------------- + LOOP: cpu time 21.8807: real time 21.9334 + + eigenvalue-minimisations : 48 + total energy-change (2. order) : 0.1056462E+01 (-0.2351360E+00) + number of electron 16.0000000 magnetization + augmentation part 0.1272037 magnetization + + Broyden mixing: + rms(total) = 0.41679E+00 rms(broyden)= 0.41679E+00 + rms(prec ) = 0.41912E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0796 + 2.1632 0.8623 0.8623 0.4304 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1029.98144592 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.71854898 + PAW double counting = 5755.03792464 -5757.88626392 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -221.40007737 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.32036463 eV + + energy without entropy = -28.32036463 energy(sigma->0) = -28.32036463 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 7.6539: real time 7.6722 + SETDIJ: cpu time 0.0014: real time 0.0014 + EDDIAG: cpu time 1.4730: real time 1.4765 + RMM-DIIS: cpu time 11.7614: real time 11.7896 + ORTHCH: cpu time 0.0515: real time 0.0517 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 1.7441: real time 1.7485 + MIXING: cpu time 0.1927: real time 0.1932 + -------------------------------------------- + LOOP: cpu time 22.8786: real time 22.9336 + + eigenvalue-minimisations : 54 + total energy-change (2. order) :-0.4627474E-02 (-0.1961741E-01) + number of electron 16.0000000 magnetization + augmentation part 0.1175680 magnetization + + Broyden mixing: + rms(total) = 0.20948E+00 rms(broyden)= 0.20948E+00 + rms(prec ) = 0.21117E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5721 + 2.5467 2.5467 0.9597 0.9037 0.9037 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1030.92096977 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.76203534 + PAW double counting = 5508.64806262 -5511.51065269 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -220.49441655 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.32499210 eV + + energy without entropy = -28.32499210 energy(sigma->0) = -28.32499210 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 7.6712: real time 7.6896 + SETDIJ: cpu time 0.0015: real time 0.0015 + EDDIAG: cpu time 1.4703: real time 1.4739 + RMM-DIIS: cpu time 9.8039: real time 9.8275 + ORTHCH: cpu time 0.0520: real time 0.0521 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 1.7654: real time 1.7697 + MIXING: cpu time 0.1879: real time 0.1884 + -------------------------------------------- + LOOP: cpu time 20.9526: real time 21.0029 + + eigenvalue-minimisations : 41 + total energy-change (2. order) :-0.3396011E-02 (-0.9357442E-03) + number of electron 16.0000000 magnetization + augmentation part 0.1175273 magnetization + + Broyden mixing: + rms(total) = 0.11910E+00 rms(broyden)= 0.11910E+00 + rms(prec ) = 0.12111E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5111 + 3.0289 2.4604 0.9665 0.9665 0.8220 0.8220 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1032.86725081 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.82823010 + PAW double counting = 5147.75592617 -5150.60791184 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -218.62833069 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.32838812 eV + + energy without entropy = -28.32838812 energy(sigma->0) = -28.32838812 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 12) --------------------------------------- + + + POTLOK: cpu time 7.6888: real time 7.7072 + SETDIJ: cpu time 0.0013: real time 0.0013 + EDDIAG: cpu time 1.4671: real time 1.4708 + RMM-DIIS: cpu time 10.3582: real time 10.3831 + ORTHCH: cpu time 0.0524: real time 0.0526 + DOS: cpu time 0.0003: real time 0.0003 + CHARGE: cpu time 1.7742: real time 1.7785 + MIXING: cpu time 0.2026: real time 0.2031 + -------------------------------------------- + LOOP: cpu time 21.5450: real time 21.5969 + + eigenvalue-minimisations : 45 + total energy-change (2. order) : 0.7972297E-02 (-0.1200521E-01) + number of electron 16.0000000 magnetization + augmentation part 0.1108344 magnetization + + Broyden mixing: + rms(total) = 0.58878E-01 rms(broyden)= 0.58878E-01 + rms(prec ) = 0.59345E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3822 + 2.6900 2.6900 0.7998 0.7998 0.9841 0.9841 0.7273 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.90921949 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 64.02860913 + PAW double counting = 4915.61293416 -4918.51259087 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.73109770 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.32041582 eV + + energy without entropy = -28.32041582 energy(sigma->0) = -28.32041582 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 13) --------------------------------------- + + + POTLOK: cpu time 7.6648: real time 7.6832 + SETDIJ: cpu time 0.0019: real time 0.0019 + EDDIAG: cpu time 1.4664: real time 1.4699 + RMM-DIIS: cpu time 11.5862: real time 11.6143 + ORTHCH: cpu time 0.0527: real time 0.0529 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 1.7671: real time 1.7714 + MIXING: cpu time 0.2045: real time 0.2050 + -------------------------------------------- + LOOP: cpu time 22.7438: real time 22.7987 + + eigenvalue-minimisations : 53 + total energy-change (2. order) :-0.2817125E-02 (-0.1004256E-02) + number of electron 16.0000000 magnetization + augmentation part 0.1090245 magnetization + + Broyden mixing: + rms(total) = 0.73025E-01 rms(broyden)= 0.73025E-01 + rms(prec ) = 0.73534E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3706 + 2.7187 2.7187 1.0074 1.0074 0.9318 0.9318 0.8245 0.8245 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.87309953 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 64.02200107 + PAW double counting = 4944.92878187 -4947.82742169 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.76444362 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.32323294 eV + + energy without entropy = -28.32323294 energy(sigma->0) = -28.32323294 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 14) --------------------------------------- + + + POTLOK: cpu time 7.6617: real time 7.6801 + SETDIJ: cpu time 0.0014: real time 0.0014 + EDDIAG: cpu time 1.4692: real time 1.4728 + RMM-DIIS: cpu time 9.6490: real time 9.6722 + ORTHCH: cpu time 0.0540: real time 0.0542 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 1.7674: real time 1.7716 + MIXING: cpu time 0.2142: real time 0.2147 + -------------------------------------------- + LOOP: cpu time 20.8171: real time 20.8671 + + eigenvalue-minimisations : 39 + total energy-change (2. order) :-0.7901685E-02 (-0.3680976E-03) + number of electron 16.0000000 magnetization + augmentation part 0.1080283 magnetization + + Broyden mixing: + rms(total) = 0.78044E-01 rms(broyden)= 0.78044E-01 + rms(prec ) = 0.78650E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6193 + 4.0671 2.8747 2.3411 0.8187 0.8187 0.9415 0.9415 0.8853 0.8853 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1037.67973570 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 64.04496757 + PAW double counting = 4970.24891255 -4973.15304060 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -213.98318741 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.33113463 eV + + energy without entropy = -28.33113463 energy(sigma->0) = -28.33113463 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 15) --------------------------------------- + + + POTLOK: cpu time 7.6808: real time 7.6994 + SETDIJ: cpu time 0.0013: real time 0.0013 + EDDIAG: cpu time 1.4674: real time 1.4709 + RMM-DIIS: cpu time 9.1159: real time 9.1378 + ORTHCH: cpu time 0.0514: real time 0.0515 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 1.7721: real time 1.7764 + MIXING: cpu time 0.2379: real time 0.2384 + -------------------------------------------- + LOOP: cpu time 20.3271: real time 20.3761 + + eigenvalue-minimisations : 34 + total energy-change (2. order) :-0.2715443E-02 (-0.3426902E-03) + number of electron 16.0000000 magnetization + augmentation part 0.1089825 magnetization + + Broyden mixing: + rms(total) = 0.30925E-01 rms(broyden)= 0.30925E-01 + rms(prec ) = 0.31421E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5644 + 4.2821 2.5925 2.5925 0.8362 0.8362 0.9712 0.9712 0.8473 0.8571 0.8571 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1037.33486562 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 64.01093561 + PAW double counting = 5060.21957511 -5063.11318511 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.30725901 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.33385007 eV + + energy without entropy = -28.33385007 energy(sigma->0) = -28.33385007 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 16) --------------------------------------- + + + POTLOK: cpu time 7.6492: real time 7.6675 + SETDIJ: cpu time 0.0015: real time 0.0015 + EDDIAG: cpu time 1.4678: real time 1.4713 + RMM-DIIS: cpu time 11.0973: real time 11.1242 + ORTHCH: cpu time 0.0528: real time 0.0529 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 1.7628: real time 1.7670 + MIXING: cpu time 0.2388: real time 0.2393 + -------------------------------------------- + LOOP: cpu time 22.2703: real time 22.3240 + + eigenvalue-minimisations : 50 + total energy-change (2. order) :-0.7488643E-03 (-0.1972646E-03) + number of electron 16.0000000 magnetization + augmentation part 0.1098972 magnetization + + Broyden mixing: + rms(total) = 0.12681E-01 rms(broyden)= 0.12681E-01 + rms(prec ) = 0.13084E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5914 + 4.3342 2.7215 2.7215 1.4116 1.4116 0.8397 0.8397 0.8249 0.8249 0.7876 + 0.7876 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1037.10399816 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.99572517 + PAW double counting = 5069.76820872 -5072.65677801 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.52870560 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.33459894 eV + + energy without entropy = -28.33459894 energy(sigma->0) = -28.33459894 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 17) --------------------------------------- + + + POTLOK: cpu time 7.6641: real time 7.6825 + SETDIJ: cpu time 0.0014: real time 0.0014 + EDDIAG: cpu time 1.4715: real time 1.4751 + RMM-DIIS: cpu time 7.9624: real time 7.9815 + ORTHCH: cpu time 0.0537: real time 0.0538 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 1.7672: real time 1.7714 + MIXING: cpu time 0.2523: real time 0.2529 + -------------------------------------------- + LOOP: cpu time 19.1729: real time 19.2189 + + eigenvalue-minimisations : 33 + total energy-change (2. order) :-0.3167343E-02 (-0.4434230E-03) + number of electron 16.0000000 magnetization + augmentation part 0.1110904 magnetization + + Broyden mixing: + rms(total) = 0.24794E-01 rms(broyden)= 0.24794E-01 + rms(prec ) = 0.24910E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6945 + 4.9876 3.0147 3.0147 1.8999 1.4618 0.8327 0.8327 0.8981 0.8981 0.7709 + 0.8611 0.8611 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.58120773 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.95954289 + PAW double counting = 5113.03990271 -5115.91860269 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -215.02835040 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.33776628 eV + + energy without entropy = -28.33776628 energy(sigma->0) = -28.33776628 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 18) --------------------------------------- + + + POTLOK: cpu time 7.6628: real time 7.6815 + SETDIJ: cpu time 0.0013: real time 0.0013 + EDDIAG: cpu time 1.4745: real time 1.4780 + RMM-DIIS: cpu time 9.8757: real time 9.8993 + ORTHCH: cpu time 0.0530: real time 0.0531 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 1.7758: real time 1.7801 + MIXING: cpu time 0.2661: real time 0.2667 + -------------------------------------------- + LOOP: cpu time 21.1093: real time 21.1603 + + eigenvalue-minimisations : 41 + total energy-change (2. order) :-0.1578669E-02 (-0.9871864E-04) + number of electron 16.0000000 magnetization + augmentation part 0.1117241 magnetization + + Broyden mixing: + rms(total) = 0.28035E-01 rms(broyden)= 0.28035E-01 + rms(prec ) = 0.28269E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8059 + 6.1918 3.3052 2.8921 2.1130 1.3960 1.3960 0.8338 0.8338 1.0096 0.9241 + 0.9241 0.8285 0.8285 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.46619351 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.94830038 + PAW double counting = 5096.98295366 -5099.85999531 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -215.13535913 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.33934495 eV + + energy without entropy = -28.33934495 energy(sigma->0) = -28.33934495 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 19) --------------------------------------- + + + POTLOK: cpu time 7.6500: real time 7.6684 + SETDIJ: cpu time 0.0017: real time 0.0017 + EDDIAG: cpu time 1.4812: real time 1.4848 + RMM-DIIS: cpu time 9.8993: real time 9.9234 + ORTHCH: cpu time 0.0517: real time 0.0519 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 1.7687: real time 1.7729 + MIXING: cpu time 0.2779: real time 0.2786 + -------------------------------------------- + LOOP: cpu time 21.1310: real time 21.1820 + + eigenvalue-minimisations : 41 + total energy-change (2. order) :-0.5446741E-03 (-0.1128610E-03) + number of electron 16.0000000 magnetization + augmentation part 0.1110888 magnetization + + Broyden mixing: + rms(total) = 0.10695E-01 rms(broyden)= 0.10695E-01 + rms(prec ) = 0.10782E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8664 + 7.3530 3.4623 2.6970 2.5457 1.5606 1.5606 0.8316 0.8316 0.9289 0.9289 + 0.9315 0.9315 0.7834 0.7834 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.83546504 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.96566088 + PAW double counting = 5074.45231031 -5077.33465365 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.77869108 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.33988962 eV + + energy without entropy = -28.33988962 energy(sigma->0) = -28.33988962 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 20) --------------------------------------- + + + POTLOK: cpu time 7.6816: real time 7.7000 + SETDIJ: cpu time 0.0013: real time 0.0013 + EDDIAG: cpu time 1.4711: real time 1.4747 + RMM-DIIS: cpu time 10.7993: real time 10.8255 + ORTHCH: cpu time 0.0525: real time 0.0526 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 1.7435: real time 1.7477 + MIXING: cpu time 0.2951: real time 0.2958 + -------------------------------------------- + LOOP: cpu time 22.0448: real time 22.0980 + + eigenvalue-minimisations : 48 + total energy-change (2. order) :-0.3896540E-03 (-0.4392959E-04) + number of electron 16.0000000 magnetization + augmentation part 0.1106257 magnetization + + Broyden mixing: + rms(total) = 0.91288E-03 rms(broyden)= 0.91284E-03 + rms(prec ) = 0.97027E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8433 + 7.5249 3.5720 2.6232 2.6232 1.7286 1.7286 0.8324 0.8324 0.9641 0.9641 + 0.9609 0.9609 0.8030 0.8030 0.7279 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.94886690 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97098990 + PAW double counting = 5061.91304487 -5064.79697399 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.66942211 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34027928 eV + + energy without entropy = -28.34027928 energy(sigma->0) = -28.34027928 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 21) --------------------------------------- + + + POTLOK: cpu time 7.6440: real time 7.6623 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDIAG: cpu time 1.4817: real time 1.4853 + RMM-DIIS: cpu time 9.6796: real time 9.7029 + ORTHCH: cpu time 0.0510: real time 0.0511 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 1.7590: real time 1.7632 + MIXING: cpu time 0.3120: real time 0.3127 + -------------------------------------------- + LOOP: cpu time 20.9290: real time 20.9793 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.2304305E-03 (-0.1690825E-05) + number of electron 16.0000000 magnetization + augmentation part 0.1106527 magnetization + + Broyden mixing: + rms(total) = 0.11007E-02 rms(broyden)= 0.11007E-02 + rms(prec ) = 0.11423E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.9766 + 8.1563 3.5608 3.5608 3.0999 2.2672 1.5556 1.5556 0.8324 0.8324 0.9398 + 0.9398 1.0940 0.7925 0.7925 0.8567 0.7884 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.92222360 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.96938540 + PAW double counting = 5062.03953197 -5064.92302841 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.69512401 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34050971 eV + + energy without entropy = -28.34050971 energy(sigma->0) = -28.34050971 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 22) --------------------------------------- + + + POTLOK: cpu time 7.6715: real time 7.6903 + SETDIJ: cpu time 0.0013: real time 0.0013 + EDDIAG: cpu time 1.4612: real time 1.4647 + RMM-DIIS: cpu time 9.5592: real time 9.5821 + ORTHCH: cpu time 0.0527: real time 0.0528 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 1.7689: real time 1.7731 + MIXING: cpu time 0.3289: real time 0.3296 + -------------------------------------------- + LOOP: cpu time 20.8442: real time 20.8945 + + eigenvalue-minimisations : 39 + total energy-change (2. order) :-0.1835709E-03 (-0.4515843E-05) + number of electron 16.0000000 magnetization + augmentation part 0.1105401 magnetization + + Broyden mixing: + rms(total) = 0.23291E-02 rms(broyden)= 0.23291E-02 + rms(prec ) = 0.23404E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.9358 + 8.5288 4.1348 2.8889 2.8889 2.2825 1.6181 1.6181 0.8326 0.8326 1.2001 + 0.9319 0.9319 0.9169 0.8578 0.8578 0.7936 0.7936 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.99415945 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97309131 + PAW double counting = 5061.88628724 -5064.77078764 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.62607370 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34069328 eV + + energy without entropy = -28.34069328 energy(sigma->0) = -28.34069328 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 23) --------------------------------------- + + + POTLOK: cpu time 7.6847: real time 7.7031 + SETDIJ: cpu time 0.0015: real time 0.0015 + EDDIAG: cpu time 1.4751: real time 1.4786 + RMM-DIIS: cpu time 10.9934: real time 11.0202 + ORTHCH: cpu time 0.0524: real time 0.0525 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 1.7744: real time 1.7787 + MIXING: cpu time 0.3422: real time 0.3431 + -------------------------------------------- + LOOP: cpu time 22.3243: real time 22.3783 + + eigenvalue-minimisations : 49 + total energy-change (2. order) :-0.6534761E-04 (-0.2114694E-05) + number of electron 16.0000000 magnetization + augmentation part 0.1104497 magnetization + + Broyden mixing: + rms(total) = 0.30474E-02 rms(broyden)= 0.30474E-02 + rms(prec ) = 0.30786E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.9913 + 8.8375 4.8274 2.6647 2.6647 2.4899 2.4899 1.5568 1.5568 0.8326 0.8326 + 0.9301 0.9301 1.0541 0.9548 0.8349 0.8349 0.7758 0.7758 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1037.01437174 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97414565 + PAW double counting = 5063.01440221 -5065.89921135 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.60667235 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34075863 eV + + energy without entropy = -28.34075863 energy(sigma->0) = -28.34075863 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 24) --------------------------------------- + + + POTLOK: cpu time 7.6941: real time 7.7125 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDIAG: cpu time 1.4770: real time 1.4805 + RMM-DIIS: cpu time 9.3615: real time 9.3840 + ORTHCH: cpu time 0.0525: real time 0.0527 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 1.7790: real time 1.7833 + MIXING: cpu time 0.3601: real time 0.3609 + -------------------------------------------- + LOOP: cpu time 20.7263: real time 20.7760 + + eigenvalue-minimisations : 37 + total energy-change (2. order) :-0.3766322E-04 (-0.1162993E-05) + number of electron 16.0000000 magnetization + augmentation part 0.1105096 magnetization + + Broyden mixing: + rms(total) = 0.14979E-02 rms(broyden)= 0.14979E-02 + rms(prec ) = 0.15134E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0035 + 9.1899 5.1470 3.1409 2.5758 2.5758 2.0364 2.0364 1.3098 1.3098 0.8325 + 0.8325 0.9235 0.9235 0.9698 0.9698 0.8381 0.8381 0.8086 0.8086 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.97627491 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97205780 + PAW double counting = 5064.76746833 -5067.65178680 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.64320966 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34079629 eV + + energy without entropy = -28.34079629 energy(sigma->0) = -28.34079629 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 25) --------------------------------------- + + + POTLOK: cpu time 7.6689: real time 7.6876 + SETDIJ: cpu time 0.0014: real time 0.0014 + EDDIAG: cpu time 1.4631: real time 1.4667 + RMM-DIIS: cpu time 10.8421: real time 10.8681 + ORTHCH: cpu time 0.0524: real time 0.0525 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 1.7725: real time 1.7767 + MIXING: cpu time 0.3848: real time 0.3857 + -------------------------------------------- + LOOP: cpu time 22.1857: real time 22.2391 + + eigenvalue-minimisations : 48 + total energy-change (2. order) :-0.1596734E-04 (-0.6312087E-06) + number of electron 16.0000000 magnetization + augmentation part 0.1105646 magnetization + + Broyden mixing: + rms(total) = 0.44451E-03 rms(broyden)= 0.44451E-03 + rms(prec ) = 0.45027E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0446 + 9.2331 5.5481 3.0483 3.0483 2.5706 2.3725 2.3725 1.4898 1.4898 0.8326 + 0.8326 0.9257 0.9257 1.0221 1.0221 0.8965 0.7977 0.7977 0.8331 0.8331 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.96043559 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97118114 + PAW double counting = 5065.35881755 -5068.24291531 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.65840899 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34081226 eV + + energy without entropy = -28.34081226 energy(sigma->0) = -28.34081226 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 26) --------------------------------------- + + + POTLOK: cpu time 7.6901: real time 7.7085 + SETDIJ: cpu time 0.0013: real time 0.0013 + EDDIAG: cpu time 1.4703: real time 1.4742 + RMM-DIIS: cpu time 10.1219: real time 10.1462 + ORTHCH: cpu time 0.0525: real time 0.0527 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 1.7717: real time 1.7760 + MIXING: cpu time 0.3987: real time 0.3997 + -------------------------------------------- + LOOP: cpu time 21.5069: real time 21.5588 + + eigenvalue-minimisations : 43 + total energy-change (2. order) :-0.1249405E-04 (-0.1004617E-06) + number of electron 16.0000000 magnetization + augmentation part 0.1105830 magnetization + + Broyden mixing: + rms(total) = 0.17005E-03 rms(broyden)= 0.17005E-03 + rms(prec ) = 0.17141E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0330 + 9.3115 5.9022 3.2871 2.8646 2.8646 2.2565 2.2565 1.6593 1.6593 0.8326 + 0.8326 0.9109 0.9109 1.0371 1.0371 0.8212 0.8212 0.8490 0.8490 0.8850 + 0.8459 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.95277230 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97074023 + PAW double counting = 5066.04516731 -5068.92918969 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.66571925 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34082475 eV + + energy without entropy = -28.34082475 energy(sigma->0) = -28.34082475 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 27) --------------------------------------- + + + POTLOK: cpu time 7.7511: real time 7.7698 + SETDIJ: cpu time 0.0014: real time 0.0014 + EDDIAG: cpu time 1.4775: real time 1.4810 + RMM-DIIS: cpu time 9.9866: real time 10.0108 + ORTHCH: cpu time 0.0521: real time 0.0523 + DOS: cpu time 0.0003: real time 0.0003 + CHARGE: cpu time 2.0870: real time 2.0920 + MIXING: cpu time 0.4892: real time 0.4904 + -------------------------------------------- + LOOP: cpu time 21.8452: real time 21.8980 + + eigenvalue-minimisations : 42 + total energy-change (2. order) :-0.4542188E-05 (-0.6904532E-07) + number of electron 16.0000000 magnetization + augmentation part 0.1105978 magnetization + + Broyden mixing: + rms(total) = 0.39214E-03 rms(broyden)= 0.39214E-03 + rms(prec ) = 0.39467E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0403 + 9.3674 6.0689 3.7670 2.8401 2.8401 2.5393 2.5393 1.6557 1.6557 0.8326 + 0.8326 0.9238 0.9238 1.0668 0.9729 0.9729 0.9112 0.9112 0.8440 0.8440 + 0.7892 0.7892 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.94457693 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97027781 + PAW double counting = 5066.03676746 -5068.92068946 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.67355713 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34082929 eV + + energy without entropy = -28.34082929 energy(sigma->0) = -28.34082929 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 28) --------------------------------------- + + + POTLOK: cpu time 8.9558: real time 8.9829 + SETDIJ: cpu time 0.0017: real time 0.0018 + EDDIAG: cpu time 1.7457: real time 1.7499 + RMM-DIIS: cpu time 12.4906: real time 12.5207 + ORTHCH: cpu time 0.0531: real time 0.0532 + DOS: cpu time 0.0003: real time 0.0003 + CHARGE: cpu time 2.2062: real time 2.2119 + MIXING: cpu time 0.5461: real time 0.5474 + -------------------------------------------- + LOOP: cpu time 25.9997: real time 26.0681 + + eigenvalue-minimisations : 42 + total energy-change (2. order) :-0.2690320E-05 (-0.5570044E-08) + number of electron 16.0000000 magnetization + augmentation part 0.1105992 magnetization + + Broyden mixing: + rms(total) = 0.26696E-03 rms(broyden)= 0.26696E-03 + rms(prec ) = 0.27060E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0422 + 9.4431 6.4254 4.3745 2.9914 2.9914 2.5250 1.8991 1.8991 1.5419 1.5419 + 0.8326 0.8326 0.9185 0.9185 1.0226 1.0226 0.9525 0.9525 0.8024 0.8024 + 0.8202 0.8202 0.6410 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.94511102 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97030255 + PAW double counting = 5065.65718800 -5068.54111932 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.67304114 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34083198 eV + + energy without entropy = -28.34083198 energy(sigma->0) = -28.34083198 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 29) --------------------------------------- + + + POTLOK: cpu time 9.3987: real time 9.4269 + SETDIJ: cpu time 0.0015: real time 0.0015 + EDDIAG: cpu time 1.7531: real time 1.7573 + RMM-DIIS: cpu time 10.9870: real time 11.0143 + ORTHCH: cpu time 0.0532: real time 0.0533 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 2.1558: real time 2.1611 + MIXING: cpu time 0.5771: real time 0.5785 + -------------------------------------------- + LOOP: cpu time 24.9266: real time 24.9931 + + eigenvalue-minimisations : 34 + total energy-change (2. order) :-0.9984269E-06 (-0.1780315E-08) + number of electron 16.0000000 magnetization + augmentation part 0.1105978 magnetization + + Broyden mixing: + rms(total) = 0.19719E-03 rms(broyden)= 0.19719E-03 + rms(prec ) = 0.20075E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0237 + 9.4686 6.5653 4.5536 2.9419 2.9419 2.6868 2.2582 1.6878 1.6878 1.3519 + 0.8326 0.8326 0.9069 0.9069 0.9566 0.9566 1.0217 1.0217 0.9058 0.9058 + 0.8140 0.8140 0.7751 0.7751 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.94637307 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97036793 + PAW double counting = 5065.52770425 -5068.41165017 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.67183088 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34083298 eV + + energy without entropy = -28.34083298 energy(sigma->0) = -28.34083298 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 30) --------------------------------------- + + + POTLOK: cpu time 8.9642: real time 8.9860 + SETDIJ: cpu time 0.0015: real time 0.0015 + EDDIAG: cpu time 1.6174: real time 1.6224 + RMM-DIIS: cpu time 11.7490: real time 11.7779 + ORTHCH: cpu time 0.0619: real time 0.0621 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 2.1670: real time 2.1736 + MIXING: cpu time 0.6128: real time 0.6143 + -------------------------------------------- + LOOP: cpu time 25.1744: real time 25.2383 + + eigenvalue-minimisations : 42 + total energy-change (2. order) :-0.4557878E-06 (-0.6069651E-08) + number of electron 16.0000000 magnetization + augmentation part 0.1105934 magnetization + + Broyden mixing: + rms(total) = 0.14046E-03 rms(broyden)= 0.14046E-03 + rms(prec ) = 0.14236E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0432 + 9.4786 6.8086 4.8374 2.9755 2.9755 2.5612 2.2733 2.2733 1.6314 1.6314 + 1.2040 1.2040 0.8326 0.8326 0.9236 0.9236 0.9498 0.9498 0.9065 0.8808 + 0.8808 0.8134 0.8134 0.7591 0.7591 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.94860821 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97048719 + PAW double counting = 5065.57246986 -5068.45644144 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.66968978 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34083344 eV + + energy without entropy = -28.34083344 energy(sigma->0) = -28.34083344 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 31) --------------------------------------- + + + POTLOK: cpu time 9.0231: real time 9.0447 + SETDIJ: cpu time 0.0023: real time 0.0023 + EDDIAG: cpu time 1.8458: real time 1.8510 + RMM-DIIS: cpu time 11.3205: real time 11.3497 + ORTHCH: cpu time 0.0655: real time 0.0656 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 2.1578: real time 2.1631 + MIXING: cpu time 0.6525: real time 0.6540 + -------------------------------------------- + LOOP: cpu time 25.0678: real time 25.1309 + + eigenvalue-minimisations : 39 + total energy-change (2. order) :-0.5099819E-06 (-0.5763795E-08) + number of electron 16.0000000 magnetization + augmentation part 0.1105892 magnetization + + Broyden mixing: + rms(total) = 0.49855E-04 rms(broyden)= 0.49855E-04 + rms(prec ) = 0.50730E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0610 + 9.5062 7.0952 4.9171 2.8109 2.8109 3.0317 2.5806 2.5806 1.6558 1.6558 + 1.2909 1.2909 0.8326 0.8326 0.9175 0.9175 1.0173 1.0173 0.9439 0.9439 + 0.8921 0.8921 0.8001 0.8001 0.7761 0.7761 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.95083535 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97060732 + PAW double counting = 5065.51832384 -5068.40231851 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.66756020 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34083395 eV + + energy without entropy = -28.34083395 energy(sigma->0) = -28.34083395 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 32) --------------------------------------- + + + POTLOK: cpu time 9.4370: real time 9.4610 + SETDIJ: cpu time 0.0014: real time 0.0014 + EDDIAG: cpu time 1.7846: real time 1.7890 + RMM-DIIS: cpu time 10.2647: real time 10.2908 + ORTHCH: cpu time 0.0572: real time 0.0574 + DOS: cpu time 0.0003: real time 0.0003 + CHARGE: cpu time 2.2263: real time 2.2382 + MIXING: cpu time 0.6502: real time 0.6518 + -------------------------------------------- + LOOP: cpu time 24.4217: real time 24.4897 + + eigenvalue-minimisations : 34 + total energy-change (2. order) :-0.3252635E-06 (-0.1585956E-08) + number of electron 16.0000000 magnetization + augmentation part 0.1105879 magnetization + + Broyden mixing: + rms(total) = 0.20063E-04 rms(broyden)= 0.20063E-04 + rms(prec ) = 0.20440E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.9955 + 9.5104 7.0833 4.9415 2.8746 2.8746 2.9148 2.5976 2.5976 1.6371 1.6371 + 1.1962 1.1962 0.8326 0.8326 0.9142 0.9142 0.9920 0.9920 0.9590 0.9590 + 0.9058 0.8575 0.7923 0.7923 0.7626 0.7626 0.5478 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.95185260 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97066329 + PAW double counting = 5065.53060872 -5068.41461353 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.66658910 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34083427 eV + + energy without entropy = -28.34083427 energy(sigma->0) = -28.34083427 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 33) --------------------------------------- + + + POTLOK: cpu time 9.2407: real time 9.2630 + SETDIJ: cpu time 0.0017: real time 0.0017 + EDDIAG: cpu time 1.4769: real time 1.4817 + RMM-DIIS: cpu time 11.3022: real time 11.3307 + ORTHCH: cpu time 0.0631: real time 0.0632 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 2.3118: real time 2.3174 + MIXING: cpu time 0.6911: real time 0.6929 + -------------------------------------------- + LOOP: cpu time 25.0881: real time 25.1512 + + eigenvalue-minimisations : 38 + total energy-change (2. order) :-0.6773371E-07 (-0.1062542E-08) + number of electron 16.0000000 magnetization + augmentation part 0.1105866 magnetization + + Broyden mixing: + rms(total) = 0.91623E-05 rms(broyden)= 0.91622E-05 + rms(prec ) = 0.93300E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0350 + 9.5609 7.3253 5.2812 3.4093 3.0686 3.0686 2.5176 2.5176 1.6549 1.6549 + 1.3593 1.3593 0.8326 0.8326 1.1378 1.1378 0.9187 0.9187 0.9231 0.9231 + 0.9599 0.9599 0.8044 0.8044 0.8670 0.7837 0.7837 0.6135 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.95231133 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97068818 + PAW double counting = 5065.53250092 -5068.41651070 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.66615036 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34083434 eV + + energy without entropy = -28.34083434 energy(sigma->0) = -28.34083434 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 34) --------------------------------------- + + + POTLOK: cpu time 8.9953: real time 9.0236 + SETDIJ: cpu time 0.0013: real time 0.0013 + EDDIAG: cpu time 1.7498: real time 1.7541 + RMM-DIIS: cpu time 10.2017: real time 10.2275 + ORTHCH: cpu time 0.0697: real time 0.0699 + DOS: cpu time 0.0010: real time 0.0010 + CHARGE: cpu time 2.3582: real time 2.3639 + MIXING: cpu time 0.7483: real time 0.7500 + -------------------------------------------- + LOOP: cpu time 24.1252: real time 24.1912 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.1850694E-06 (-0.1083993E-08) + number of electron 16.0000000 magnetization + augmentation part 0.1105855 magnetization + + Broyden mixing: + rms(total) = 0.24782E-04 rms(broyden)= 0.24782E-04 + rms(prec ) = 0.25063E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0617 + 9.6214 7.6279 5.7723 3.9386 3.0939 3.0939 2.4466 2.3085 2.3085 1.6327 + 1.6327 1.2031 1.2031 0.8326 0.8326 0.9145 0.9145 0.9829 0.9829 1.0725 + 1.0725 0.8797 0.8439 0.8439 0.7937 0.7937 0.7513 0.7513 0.6430 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.95290231 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97072072 + PAW double counting = 5065.51687695 -5068.40089356 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.66558527 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34083452 eV + + energy without entropy = -28.34083452 energy(sigma->0) = -28.34083452 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 35) --------------------------------------- + + + POTLOK: cpu time 8.6297: real time 8.6582 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDIAG: cpu time 1.6518: real time 1.6558 + RMM-DIIS: cpu time 10.4320: real time 10.4580 + ORTHCH: cpu time 0.0607: real time 0.0608 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 1.9045: real time 1.9091 + MIXING: cpu time 0.6194: real time 0.6209 + -------------------------------------------- + LOOP: cpu time 23.3002: real time 23.3650 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.1145991E-06 (-0.9243699E-09) + number of electron 16.0000000 magnetization + augmentation part 0.1105845 magnetization + + Broyden mixing: + rms(total) = 0.45365E-04 rms(broyden)= 0.45365E-04 + rms(prec ) = 0.45860E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0554 + 9.6712 7.9403 5.8112 4.2777 3.1164 3.1164 2.4899 2.2563 2.2563 1.7099 + 1.7099 1.1221 1.1221 0.8326 0.8326 1.0892 1.0892 0.9200 0.9200 1.0619 + 0.9253 0.9253 0.8041 0.8041 0.8891 0.8891 0.8492 0.8492 0.6905 0.6905 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.95334531 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97074540 + PAW double counting = 5065.50118967 -5068.38521272 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.66516064 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34083464 eV + + energy without entropy = -28.34083464 energy(sigma->0) = -28.34083464 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 36) --------------------------------------- + + + POTLOK: cpu time 8.5828: real time 8.6041 + SETDIJ: cpu time 0.0014: real time 0.0014 + EDDIAG: cpu time 1.6693: real time 1.6733 + RMM-DIIS: cpu time 10.6530: real time 10.6839 + ORTHCH: cpu time 0.0590: real time 0.0592 + DOS: cpu time 0.0007: real time 0.0007 + CHARGE: cpu time 1.8482: real time 1.8527 + MIXING: cpu time 0.6495: real time 0.6511 + -------------------------------------------- + LOOP: cpu time 23.4638: real time 23.5263 + + eigenvalue-minimisations : 32 + total energy-change (2. order) :-0.3223522E-07 (-0.2489422E-09) + number of electron 16.0000000 magnetization + augmentation part 0.1105843 magnetization + + Broyden mixing: + rms(total) = 0.32658E-04 rms(broyden)= 0.32658E-04 + rms(prec ) = 0.33131E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.9959 + 9.6676 7.9536 5.7782 4.2761 3.1497 3.1497 2.4817 2.3720 1.8707 1.8707 + 1.6817 1.1331 1.1331 0.8326 0.8326 1.0821 1.0821 0.9215 0.9215 1.1164 + 0.9019 0.9019 0.8046 0.8046 0.9055 0.9055 0.8548 0.8548 0.2562 0.6878 + 0.6878 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.95291144 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97072221 + PAW double counting = 5065.51919258 -5068.40321087 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.66557610 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34083467 eV + + energy without entropy = -28.34083467 energy(sigma->0) = -28.34083467 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 37) --------------------------------------- + + + POTLOK: cpu time 8.5484: real time 8.5704 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDIAG: cpu time 1.6819: real time 1.6859 + RMM-DIIS: cpu time 11.5559: real time 11.5900 + ORTHCH: cpu time 0.0610: real time 0.0611 + DOS: cpu time 0.0006: real time 0.0006 + -------------------------------------------- + LOOP: cpu time 21.8493: real time 21.9095 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.5719812E-08 (-0.5881873E-10) + number of electron 16.0000000 magnetization + augmentation part 0.1105843 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 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memory used by VASP MPI-rank0 1504469. kBytes +======================================================================= + + base : 30000. kBytes + nonl-proj : 199352. kBytes + fftplans : 295613. kBytes + grid : 965246. kBytes + one-center: 18. kBytes + wavefun : 14240. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 877.816 + User time (sec): 847.517 + System time (sec): 30.300 + Elapsed time (sec): 880.605 + + Maximum memory used (kb): 3453896. + Average memory used (kb): 0. + + Minor page faults: 702128 + Major page faults: 7 + Voluntary context switches: 10645 diff --git a/docs/nb/try_dpdata.ipynb b/docs/nb/try_dpdata.ipynb new file mode 100644 index 000000000..1a0a73280 --- /dev/null +++ b/docs/nb/try_dpdata.ipynb @@ -0,0 +1,75 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Try dpdata online" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from __future__ import annotations\n", + "\n", + "import dpdata" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "system = dpdata.LabeledSystem(\"OUTCAR\", fmt=\"vasp/outcar\", type_map=[\"O\", \"H\"])" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "system[\"energies\"]" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "system[\"forces\"]" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "system.to(\"lammps/lmp\", \"conf.lmp\", frame_idx=0)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "with open(\"conf.lmp\") as f:\n", + " print(f.read())" + ] + } + ], + "metadata": { + "language_info": { + "name": "python" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/docs/plugin.md b/docs/plugin.md new file mode 100644 index 000000000..bf3266d54 --- /dev/null +++ b/docs/plugin.md @@ -0,0 +1,9 @@ +# Plugins + +One can follow a simple example under `plugin_example/` directory to add their own format by creating and installing plugins. +It's critical to add the {class}`Format ` class to `entry_points['dpdata.plugins']` in `pyproject.toml`: + +```toml +[project.entry-points.'dpdata.plugins'] +random = "dpdata_random:RandomFormat" +``` diff --git a/docs/requirements.txt b/docs/requirements.txt new file mode 100644 index 000000000..e9704b8eb --- /dev/null +++ b/docs/requirements.txt @@ -0,0 +1 @@ +.[docs] diff --git a/docs/rtd_environment.yml b/docs/rtd_environment.yml new file mode 100644 index 000000000..5dc57e5a1 --- /dev/null +++ b/docs/rtd_environment.yml @@ -0,0 +1,8 @@ +name: dpdata +channels: + - conda-forge +dependencies: + - python <3.13 + - jupyterlite-xeus + - pip: + - ..[docs] diff --git a/docs/systems/bond_order_system.md b/docs/systems/bond_order_system.md new file mode 100644 index 000000000..8d92d7249 --- /dev/null +++ b/docs/systems/bond_order_system.md @@ -0,0 +1,51 @@ + +## BondOrderSystem +A new class {class}`BondOrderSystem ` which inherits from class {class}`System ` is introduced in dpdata. This new class contains information of chemical bonds and formal charges (stored in `BondOrderSystem.data['bonds']`, `BondOrderSystem.data['formal_charges']`). Now BondOrderSystem can only read from .mol/.sdf formats, because of its dependency on rdkit (which means rdkit must be installed if you want to use this function). Other formats, such as pdb, must be converted to .mol/.sdf format (maybe with software like open babel). +```python +import dpdata + +system_1 = dpdata.BondOrderSystem( + "tests/bond_order/CH3OH.mol", fmt="mol" +) # read from .mol file +system_2 = dpdata.BondOrderSystem( + "tests/bond_order/methane.sdf", fmt="sdf" +) # read from .sdf file +``` +In sdf file, all molecules must be of the same topology (i.e. conformers of the same molecular configuration). +`BondOrderSystem ` also supports initialize from a {class}`rdkit.Chem.rdchem.Mol` object directly. +```python +from rdkit import Chem +from rdkit.Chem import AllChem +import dpdata + +mol = Chem.MolFromSmiles("CC") +mol = Chem.AddHs(mol) +AllChem.EmbedMultipleConfs(mol, 10) +system = dpdata.BondOrderSystem(rdkit_mol=mol) +``` + +### Bond Order Assignment +The {class}`BondOrderSystem ` implements a more robust sanitize procedure for rdkit Mol, as defined in {class}`dpdata.rdkit.santizie.Sanitizer`. This class defines 3 level of sanitization process by: low, medium and high. (default is medium). ++ low: use `rdkit.Chem.SanitizeMol()` function to sanitize molecule. ++ medium: before using rdkit, the programm will first assign formal charge of each atom to avoid inappropriate valence exceptions. However, this mode requires the rightness of the bond order information in the given molecule. ++ high: the program will try to fix inappropriate bond orders in aromatic hetreocycles, phosphate, sulfate, carboxyl, nitro, nitrine, guanidine groups. If this procedure fails to sanitize the given molecule, the program will then try to call `obabel` to pre-process the mol and repeat the sanitization procedure. **That is to say, if you wan't to use this level of sanitization, please ensure `obabel` is installed in the environment.** +According to our test, our sanitization procedure can successfully read 4852 small molecules in the PDBBind-refined-set. It is necessary to point out that the in the molecule file (mol/sdf), the number of explicit hydrogens has to be correct. Thus, we recommend to use + `obabel xxx -O xxx -h` to pre-process the file. The reason why we do not implement this hydrogen-adding procedure in dpdata is that we can not ensure its correctness. + +```python +import dpdata + +for sdf_file in glob.glob("bond_order/refined-set-ligands/obabel/*sdf"): + syst = dpdata.BondOrderSystem(sdf_file, sanitize_level="high", verbose=False) +``` +### Formal Charge Assignment +BondOrderSystem implement a method to assign formal charge for each atom based on the 8-electron rule (see below). Note that it only supports common elements in bio-system: B,C,N,O,P,S,As +```python +import dpdata + +syst = dpdata.BondOrderSystem("tests/bond_order/CH3NH3+.mol", fmt="mol") +print(syst.get_formal_charges()) # return the formal charge on each atom +print(syst.get_charge()) # return the total charge of the system +``` + +If a valence of 3 is detected on carbon, the formal charge will be assigned to -1. Because for most cases (in alkynyl anion, isonitrile, cyclopentadienyl anion), the formal charge on 3-valence carbon is -1, and this is also consisent with the 8-electron rule. diff --git a/docs/systems/index.rst b/docs/systems/index.rst new file mode 100644 index 000000000..dfcbe698e --- /dev/null +++ b/docs/systems/index.rst @@ -0,0 +1,11 @@ +Systems +======= + +.. toctree:: + :maxdepth: 2 + :caption: Contents: + + system + multi + bond_order_system + mixed diff --git a/docs/systems/mixed.md b/docs/systems/mixed.md new file mode 100644 index 000000000..25837ea6e --- /dev/null +++ b/docs/systems/mixed.md @@ -0,0 +1,24 @@ +# Mixed Type Format + +The format `deepmd/npy/mixed` is the mixed type numpy format for DeePMD-kit, and can be loaded or dumped through class {class}`dpdata.MultiSystems`. + +Under this format, systems with the same number of atoms but different formula can be put together +for a larger system, especially when the frame numbers in systems are sparse. + +This also helps to mixture the type information together for model training with type embedding network. + +Here are examples using `deepmd/npy/mixed` format: + +- Dump a MultiSystems into a mixed type numpy directory: +```python +import dpdata + +dpdata.MultiSystems(*systems).to_deepmd_npy_mixed("mixed_dir") +``` + +- Load a mixed type data into a MultiSystems: +```python +import dpdata + +dpdata.MultiSystems().load_systems_from_file("mixed_dir", fmt="deepmd/npy/mixed") +``` diff --git a/docs/systems/multi.md b/docs/systems/multi.md new file mode 100644 index 000000000..20551c7e8 --- /dev/null +++ b/docs/systems/multi.md @@ -0,0 +1,62 @@ +# `MultiSystems` + +The Class {class}`dpdata.MultiSystems` can read data from a dir which may contains many files of different systems, or from single xyz file which contains different systems. + +Use {meth}`dpdata.MultiSystems.from_dir` to read from a directory, {class}`dpdata.MultiSystems` will walk in the directory +Recursively and find all file with specific file_name. Supports all the file formats that {class}`dpdata.LabeledSystem` supports. + +Use {meth}`dpdata.MultiSystems.from_file` to read from single file. Single-file support is available for the `quip/gap/xyz` and `ase/structure` formats. + +For example, for `quip/gap xyz` files, single .xyz file may contain many different configurations with different atom numbers and atom type. + +The following commands relating to {class}`dpdata.MultiSystems` may be useful. +```python +# load data + +xyz_multi_systems = dpdata.MultiSystems.from_file( + file_name="tests/xyz/xyz_unittest.xyz", fmt="quip/gap/xyz" +) +vasp_multi_systems = dpdata.MultiSystems.from_dir( + dir_name="./mgal_outcar", file_name="OUTCAR", fmt="vasp/outcar" +) + +# use wildcard +vasp_multi_systems = dpdata.MultiSystems.from_dir( + dir_name="./mgal_outcar", file_name="*OUTCAR", fmt="vasp/outcar" +) + +# print the multi_system infomation +print(xyz_multi_systems) +print(xyz_multi_systems.systems) # return a dictionaries + +# print the system infomation +print(xyz_multi_systems.systems["B1C9"].data) + +# dump a system's data to ./my_work_dir/B1C9_raw folder +xyz_multi_systems.systems["B1C9"].to_deepmd_raw("./my_work_dir/B1C9_raw") + +# dump all systems +xyz_multi_systems.to_deepmd_raw("./my_deepmd_data/") +``` + +You may also use the following code to parse muti-system: +```python +from dpdata import LabeledSystem, MultiSystems +from glob import glob + +""" +process multi systems +""" +fs = glob("./*/OUTCAR") # remeber to change here !!! +ms = MultiSystems() +for f in fs: + try: + ls = LabeledSystem(f) + except: + print(f) + if len(ls) > 0: + ms.append(ls) + +ms.to_deepmd_raw("deepmd") +ms.to_deepmd_npy("deepmd") +``` diff --git a/docs/systems/system.md b/docs/systems/system.md new file mode 100644 index 000000000..9f01fc40f --- /dev/null +++ b/docs/systems/system.md @@ -0,0 +1,112 @@ +# `System` and `LabeledSystem` + +This section gives some examples on how dpdata works. Firstly one needs to import the module in a python 3.x compatible code. +```python +import dpdata +``` +The typicall workflow of `dpdata` is + +1. Load data from vasp or lammps or deepmd-kit data files. +2. Manipulate data +3. Dump data to in a desired format + + +### Load data +```python +d_poscar = dpdata.System("POSCAR", fmt="vasp/poscar") +``` +or let dpdata infer the format (`vasp/poscar`) of the file from the file name extension +```python +d_poscar = dpdata.System("my.POSCAR") +``` +The number of atoms, atom types, coordinates are loaded from the `POSCAR` and stored to a data {class}`System ` called `d_poscar`. +A data {class}`System ` (a concept used by [deepmd-kit](https://github.com/deepmodeling/deepmd-kit)) contains frames that has the same number of atoms of the same type. The order of the atoms should be consistent among the frames in one {class}`System `. +It is noted that `POSCAR` only contains one frame. +If the multiple frames stored in, for example, a `OUTCAR` is wanted, +```python +d_outcar = dpdata.LabeledSystem("OUTCAR") +``` +The labels provided in the `OUTCAR`, i.e. energies, forces and virials (if any), are loaded by {class}`LabeledSystem `. It is noted that the forces of atoms are always assumed to exist. {class}`LabeledSystem ` is a derived class of {class}`System `. + +The {class}`System ` or {class}`LabeledSystem ` can be constructed from the [supported file formats](../formats.rst) with the `format key` in the table passed to argument `fmt`. + + + +### Access data +These properties stored in {class}`System ` and {class}`LabeledSystem ` can be accessed by operator `[]` with the key of the property supplied, for example +```python +coords = d_outcar["coords"] +``` +Available properties are (nframe: number of frames in the system, natoms: total number of atoms in the system) + +| key | type | dimension | are labels | description +| --- | --- | --- | --- | --- +| 'atom_names' | list of str | ntypes | False | The name of each atom type +| 'atom_numbs' | list of int | ntypes | False | The number of atoms of each atom type +| 'atom_types' | np.ndarray | natoms | False | Array assigning type to each atom +| 'cells' | np.ndarray | nframes x 3 x 3 | False | The cell tensor of each frame +| 'coords' | np.ndarray | nframes x natoms x 3 | False | The atom coordinates +| 'energies' | np.ndarray | nframes | True | The frame energies +| 'forces' | np.ndarray | nframes x natoms x 3 | True | The atom forces +| 'virials' | np.ndarray | nframes x 3 x 3 | True | The virial tensor of each frame + + +### Dump data +The data stored in {class}`System ` or {class}`LabeledSystem ` can be dumped in 'lammps/lmp' or 'vasp/poscar' format, for example: +```python +d_outcar.to("lammps/lmp", "conf.lmp", frame_idx=0) +``` +The first frames of `d_outcar` will be dumped to 'conf.lmp' +```python +d_outcar.to("vasp/poscar", "POSCAR", frame_idx=-1) +``` +The last frames of `d_outcar` will be dumped to 'POSCAR'. + +The data stored in `LabeledSystem` can be dumped to deepmd-kit raw format, for example +```python +d_outcar.to("deepmd/raw", "dpmd_raw") +``` +Or a simpler command: +```python +dpdata.LabeledSystem("OUTCAR").to("deepmd/raw", "dpmd_raw") +``` +Frame selection can be implemented by +```python +dpdata.LabeledSystem("OUTCAR").sub_system([0, -1]).to("deepmd/raw", "dpmd_raw") +``` +by which only the first and last frames are dumped to `dpmd_raw`. + + +### replicate +dpdata will create a super cell of the current atom configuration. +```python +dpdata.System("./POSCAR").replicate( + ( + 1, + 2, + 3, + ) +) +``` +tuple(1,2,3) means don't copy atom configuration in x direction, make 2 copys in y direction, make 3 copys in z direction. + + +### perturb +By the following example, each frame of the original system (`dpdata.System('./POSCAR')`) is perturbed to generate three new frames. For each frame, the cell is perturbed by 5% and the atom positions are perturbed by 0.6 Angstrom. `atom_pert_style` indicates that the perturbation to the atom positions is subject to normal distribution. Other available options to `atom_pert_style` are`uniform` (uniform in a ball), and `const` (uniform on a sphere). +```python +perturbed_system = dpdata.System("./POSCAR").perturb( + pert_num=3, + cell_pert_fraction=0.05, + atom_pert_distance=0.6, + atom_pert_style="normal", +) +print(perturbed_system.data) +``` + +### replace +By the following example, Random 8 Hf atoms in the system will be replaced by Zr atoms with the atom postion unchanged. +```python +s = dpdata.System("tests/poscars/POSCAR.P42nmc", fmt="vasp/poscar") +s.replace("Hf", "Zr", 8) +s.to_vasp_poscar("POSCAR.P42nmc.replace") +``` diff --git a/docs/try_dpdata.rst b/docs/try_dpdata.rst new file mode 100644 index 000000000..fba69153c --- /dev/null +++ b/docs/try_dpdata.rst @@ -0,0 +1,4 @@ +Try dpdata online +================= + +.. retrolite:: nb/try_dpdata.ipynb diff --git a/dpdata/__about__.py b/dpdata/__about__.py index 2c6b9a137..3ee47d3c2 100644 --- a/dpdata/__about__.py +++ b/dpdata/__about__.py @@ -1 +1,3 @@ -__version__ = 'unknown' +from __future__ import annotations + +__version__ = "unknown" diff --git a/dpdata/__init__.py b/dpdata/__init__.py index 3923f70e5..f2cd233ff 100644 --- a/dpdata/__init__.py +++ b/dpdata/__init__.py @@ -1,11 +1,21 @@ -from . import vasp -from . import lammps -from . import md -from .system import System -from .system import LabeledSystem -from .system import MultiSystems +from __future__ import annotations + +from . import lammps, md, vasp +from .bond_order_system import BondOrderSystem +from .system import LabeledSystem, MultiSystems, System try: from ._version import version as __version__ except ImportError: from .__about__ import __version__ + +__all__ = [ + "__version__", + "lammps", + "md", + "vasp", + "System", + "LabeledSystem", + "MultiSystems", + "BondOrderSystem", +] diff --git a/dpdata/__main__.py b/dpdata/__main__.py new file mode 100644 index 000000000..4c60f3f26 --- /dev/null +++ b/dpdata/__main__.py @@ -0,0 +1,6 @@ +from __future__ import annotations + +from dpdata.cli import dpdata_cli + +if __name__ == "__main__": + dpdata_cli() diff --git a/dpdata/abacus/__init__.py b/dpdata/abacus/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/dpdata/abacus/md.py b/dpdata/abacus/md.py new file mode 100644 index 000000000..ffdd361a4 --- /dev/null +++ b/dpdata/abacus/md.py @@ -0,0 +1,224 @@ +from __future__ import annotations + +import os +import warnings + +import numpy as np + +from dpdata.utils import open_file + +from .scf import ( + bohr2ang, + get_geometry_in, + get_mag_force, + kbar2evperang3, +) +from .stru import get_frame_from_stru + +# Read in geometries from an ABACUS MD trajectory. +# The atomic coordinates are read in from generated files in OUT.XXXX. +# Energies, forces +# IMPORTANT: the program defaultly takes STRU input file as standard cell information, +# therefore the direct and cartesan coordinates read could be different from the ones in +# the output cif files!!! +# It is highly recommanded to use ORTHOGANAL coordinates in STRU file if you wish to get +# same coordinates in both dpdata and output cif files. + + +def get_path_out(fname, inlines): + # This function is different from the same-name function in scf.py. + # This function returns OUT.XXXX's base directory. + path_out = os.path.join(fname, "OUT.ABACUS/") + for line in inlines: + if len(line) > 0 and "suffix" in line and "suffix" == line.split()[0]: + suffix = line.split()[1] + path_out = os.path.join(fname, f"OUT.{suffix}/") + break + return path_out + + +def get_coord_dump_freq(inlines): + for line in inlines: + if len(line) > 0 and "md_dumpfreq" in line and "md_dumpfreq" == line.split()[0]: + return int(line.split()[1]) + return 1 + + +def get_coords_from_dump(dumplines, natoms): + nlines = len(dumplines) + total_natoms = sum(natoms) + # The output of VIRIAL, FORCE, and VELOCITY are controlled by INPUT parameters dump_virial, dump_force, and dump_vel, respectively. + # So the search of keywords can determine whether these datas are printed into MD_dump. + calc_stress = False + calc_force = False + check_line = 6 + if "VIRIAL" in dumplines[6]: + calc_stress = True + check_line = 10 + assert "POSITION" in dumplines[check_line], ( + "keywords 'POSITION' cannot be found in the 6th line. Please check." + ) + if "FORCE" in dumplines[check_line]: + calc_force = True + + nframes_dump = -1 + if calc_stress: + nframes_dump = int(nlines / (total_natoms + 13)) + else: + nframes_dump = int(nlines / (total_natoms + 9)) + assert nframes_dump > 0, ( + "Number of lines in MD_dump file = %d. Number of atoms = %d. The MD_dump file is incomplete." # noqa: UP031 + % (nlines, total_natoms) + ) + cells = np.zeros([nframes_dump, 3, 3]) + stresses = np.zeros([nframes_dump, 3, 3]) + forces = np.zeros([nframes_dump, total_natoms, 3]) + coords = np.zeros([nframes_dump, total_natoms, 3]) + iframe = 0 + for iline in range(nlines): + if "MDSTEP" in dumplines[iline]: + # read in LATTICE_CONSTANT + # for abacus version >= v3.1.4, the unit is angstrom, and "ANGSTROM" is added at the end + # for abacus version < v3.1.4, the unit is bohr + celldm = float(dumplines[iline + 1].split()[1]) + newversion = True + if "Angstrom" not in dumplines[iline + 1]: + celldm *= bohr2ang # transfer unit to ANGSTROM + newversion = False + + # read in LATTICE_VECTORS + for ix in range(3): + cells[iframe, ix] = ( + np.array([float(i) for i in dumplines[iline + 3 + ix].split()[0:3]]) + * celldm + ) + if calc_stress: + stresses[iframe, ix] = np.array( + [float(i) for i in dumplines[iline + 7 + ix].split()[0:3]] + ) + + if calc_stress: + skipline = 11 + else: + skipline = 7 + + for iat in range(total_natoms): + # INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + # 0 Sn 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000001 -0.000000000001 0.001244557166 -0.000346684288 0.000768457739 + # 1 Sn 0.000000000000 3.102800034079 3.102800034079 -0.000186795145 -0.000453823768 -0.000453823768 0.000550996187 -0.000886442775 0.001579501983 + # for abacus version >= v3.1.4, the value of POSITION is the real cartessian position, and unit is angstrom, and if cal_force the VELOCITY is added at the end. + # for abacus version < v3.1.4, the real position = POSITION * celldm + coords[iframe, iat] = np.array( + [float(i) for i in dumplines[iline + skipline + iat].split()[2:5]] + ) + + if not newversion: + coords[iframe, iat] *= celldm + + if calc_force: + forces[iframe, iat] = np.array( + [ + float(i) + for i in dumplines[iline + skipline + iat].split()[5:8] + ] + ) + iframe += 1 + assert iframe == nframes_dump, ( + "iframe=%d, nframe_dump=%d. Number of frames does not match number of lines in MD_dump." # noqa: UP031 + % (iframe, nframes_dump) + ) + stresses *= kbar2evperang3 + return coords, cells, forces, stresses + + +def get_energy(outlines, ndump, dump_freq): + energy = [] + nenergy = 0 + for line_idx, line in enumerate(outlines): + if "final etot is" in line: + if nenergy % dump_freq == 0: + energy.append(float(line.split()[-2])) + nenergy += 1 + elif "!! convergence has not been achieved" in line: + if nenergy % dump_freq == 0: + energy.append(np.nan) + nenergy += 1 + assert ndump == len(energy), ( + "Number of total energies in running_md.log = %d. Number of frames in MD_dump = %d. Please check." # noqa: UP031 + % (len(energy), ndump) + ) + energy = np.array(energy) + return energy + + +def get_frame(fname): + if isinstance(fname, str): + # if the input parameter is only one string, it is assumed that it is the + # base directory containing INPUT file; + path_in = os.path.join(fname, "INPUT") + else: + raise RuntimeError("invalid input") + with open_file(path_in) as fp: + inlines = fp.read().split("\n") + geometry_path_in = get_geometry_in(fname, inlines) # base dir of STRU + path_out = get_path_out(fname, inlines) + + data = get_frame_from_stru(geometry_path_in) + natoms = data["atom_numbs"] + # should remove spins from STRU file + if "spins" in data: + data.pop("spins") + + # This coords is not to be used. + dump_freq = get_coord_dump_freq(inlines=inlines) + # ndump = int(os.popen("ls -l %s | grep 'md_pos_' | wc -l" %path_out).readlines()[0]) + # number of dumped geometry files + # coords = get_coords_from_cif(ndump, dump_freq, atom_names, natoms, types, path_out, cell) + with open_file(os.path.join(path_out, "MD_dump")) as fp: + dumplines = fp.read().split("\n") + coords, cells, force, stress = get_coords_from_dump(dumplines, natoms) + ndump = np.shape(coords)[0] + with open_file(os.path.join(path_out, "running_md.log")) as fp: + outlines = fp.read().split("\n") + energy = get_energy(outlines, ndump, dump_freq) + + unconv_stru = "" + for i, iene in enumerate(energy): + if np.isnan(iene): + coords = np.delete(coords, i - ndump, axis=0) + cells = np.delete(cells, i - ndump, axis=0) + force = np.delete(force, i - ndump, axis=0) + stress = np.delete(stress, i - ndump, axis=0) + energy = np.delete(energy, i - ndump, axis=0) + unconv_stru += "%d " % i # noqa: UP031 + ndump = len(energy) + if unconv_stru != "": + warnings.warn(f"Structure {unconv_stru} are unconverged and not collected!") + + for iframe in range(ndump): + stress[iframe] *= np.linalg.det(cells[iframe, :, :].reshape([3, 3])) + if np.sum(np.abs(stress[0])) < 1e-10: + stress = None + + magmom, magforce = get_mag_force(outlines) + + data["cells"] = cells + # for idx in range(ndump): + # data['cells'][:, :, :] = cell + data["coords"] = coords + data["energies"] = energy + data["forces"] = force + data["virials"] = stress + if not isinstance(data["virials"], np.ndarray): + del data["virials"] + data["orig"] = np.zeros(3) + if len(magmom) > 0: + data["spins"] = magmom + if len(magforce) > 0: + data["force_mags"] = magforce + + # need to expand the move. + if "move" in data: + data["move"] = [data["move"][0] for i in range(ndump)] + + return data diff --git a/dpdata/abacus/relax.py b/dpdata/abacus/relax.py new file mode 100644 index 000000000..31048a78d --- /dev/null +++ b/dpdata/abacus/relax.py @@ -0,0 +1,214 @@ +from __future__ import annotations + +import os + +import numpy as np + +from dpdata.utils import open_file + +from .scf import ( + bohr2ang, + collect_force, + collect_stress, + get_geometry_in, + get_mag_force, + kbar2evperang3, +) +from .stru import get_frame_from_stru + +# Read in geometries from an ABACUS RELAX(CELL-RELAX) trajectory in OUT.XXXX/runnning_relax/cell-relax.log. + + +def get_log_file(fname, inlines): + suffix = "ABACUS" + calculation = "scf" + for line in inlines: + if "suffix" in line and "suffix" == line.split()[0]: + suffix = line.split()[1] + elif "calculation" in line and "calculation" == line.split()[0]: + calculation = line.split()[1] + logf = os.path.join(fname, f"OUT.{suffix}/running_{calculation}.log") + return logf + + +def get_coords_from_log(loglines, natoms): + """NOTICE: unit of coords and cells is Angstrom + order: + coordinate + cell (no output if cell is not changed) + energy (no output, if SCF is not converged) + force (no output, if cal_force is not setted or abnormal ending) + stress (no output, if set cal_stress is not setted or abnormal ending). + """ + natoms_log = 0 + for line in loglines: + if line[13:41] == "number of atom for this type": + natoms_log += int(line.split()[-1]) + + assert natoms_log > 0 and natoms_log == natoms, ( + f"ERROR: detected atom number in log file is {natoms_log}, while the atom number in STRU file is {natoms}" + ) + + energy = [] + cells = [] + coords = [] + coord_direct = [] # if the coordinate is direct type or not + + for i in range(len(loglines)): + line = loglines[i] + if line[18:41] == "lattice constant (Bohr)": + a0 = float(line.split()[-1]) + elif len(loglines[i].split()) >= 2 and loglines[i].split()[1] == "COORDINATES": + # read coordinate information + coords.append([]) + direct_coord = False + if loglines[i].split()[0] == "DIRECT": + coord_direct.append(True) + for k in range(2, 2 + natoms): + coords[-1].append( + list(map(lambda x: float(x), loglines[i + k].split()[1:4])) + ) + elif loglines[i].split()[0] == "CARTESIAN": + coord_direct.append(False) + for k in range(2, 2 + natoms): + coords[-1].append( + list(map(lambda x: float(x) * a0, loglines[i + k].split()[1:4])) + ) + else: + assert False, "Unrecongnized coordinate type, %s, line:%d" % ( # noqa: UP031 + loglines[i].split()[0], + i, + ) + + elif ( + loglines[i][1:56] + == "Lattice vectors: (Cartesian coordinate: in unit of a_0)" + ): + # add the cell information for previous structures + while len(cells) < len(coords) - 1: + cells.append(cells[-1]) + # get current cell information + cells.append([]) + for k in range(1, 4): + cells[-1].append( + list(map(lambda x: float(x) * a0, loglines[i + k].split()[0:3])) + ) + + elif line[1:14] == "final etot is": + # add the energy for previous structures whose SCF is not converged + while len(energy) < len(coords) - 1: + energy.append(np.nan) + # get the energy of current structure + energy.append(float(line.split()[-2])) + + force = collect_force(loglines) + stress = collect_stress(loglines) + + # delete last structures which has no energy + while len(energy) < len(coords): + del coords[-1] + del coord_direct[-1] + + # add cells for last structures whose cell is not changed + while len(cells) < len(coords): + cells.append(cells[-1]) + + # only keep structures that have all of coord, force and stress + if len(stress) == 0 and len(force) == 0: + minl = len(coords) + elif len(stress) == 0: + minl = min(len(coords), len(force)) + force = force[:minl] + elif len(force) == 0: + minl = min(len(coords), len(stress)) + stress = stress[:minl] + else: + minl = min(len(coords), len(force), len(stress)) + force = force[:minl] + stress = stress[:minl] + + coords = coords[:minl] + energy = energy[:minl] + cells = cells[:minl] + + # delete structures whose energy is np.nan + for i in range(minl): + if np.isnan(energy[i - minl]): + del energy[i - minl] + del coords[i - minl] + del cells[i - minl] + del coord_direct[i - minl] + if len(force) > 0: + del force[i - minl] + if len(stress) > 0: + del stress[i - minl] + + energy = np.array(energy) + cells = np.array(cells) + coords = np.array(coords) + stress = np.array(stress) + force = np.array(force) + + # transfer direct coordinate to cartessian type + for i in range(len(coords)): + if coord_direct[i]: + coords[i] = coords[i].dot(cells[i]) + + # transfer bohrium to angstrom + cells *= bohr2ang + coords *= bohr2ang + + if len(stress) > 0: + virial = np.zeros([len(cells), 3, 3]) + for i in range(len(cells)): + volume = np.linalg.det(cells[i, :, :].reshape([3, 3])) + virial[i] = stress[i] * kbar2evperang3 * volume + else: + virial = None + + return energy, cells, coords, force, stress, virial + + +def get_frame(fname): + if isinstance(fname, str): + # if the input parameter is only one string, it is assumed that it is the + # base directory containing INPUT file; + path_in = os.path.join(fname, "INPUT") + else: + raise RuntimeError("invalid input") + with open_file(path_in) as fp: + inlines = fp.read().split("\n") + geometry_path_in = get_geometry_in(fname, inlines) # base dir of STRU + + data = get_frame_from_stru(geometry_path_in) + natoms = sum(data["atom_numbs"]) + # should remove spins from STRU file + if "spins" in data: + data.pop("spins") + + logf = get_log_file(fname, inlines) + assert os.path.isfile(logf), f"Error: can not find {logf}" + with open_file(logf) as f1: + lines = f1.readlines() + + energy, cells, coords, force, stress, virial = get_coords_from_log(lines, natoms) + + magmom, magforce = get_mag_force(lines) + + data["cells"] = cells + data["coords"] = coords + data["energies"] = energy + data["forces"] = force + if isinstance(virial, np.ndarray): + data["virials"] = virial + data["stress"] = stress + data["orig"] = np.zeros(3) + + if len(magmom) > 0: + data["spins"] = magmom + if len(magforce) > 0: + data["force_mags"] = magforce + if "move" in data: + data["move"] = [data["move"][0] for i in range(len(data["energies"]))] + + return data diff --git a/dpdata/abacus/scf.py b/dpdata/abacus/scf.py new file mode 100644 index 000000000..167d3067f --- /dev/null +++ b/dpdata/abacus/scf.py @@ -0,0 +1,255 @@ +from __future__ import annotations + +import os +import re +import warnings + +import numpy as np + +from dpdata.utils import open_file + +from ..unit import LengthConversion, PressureConversion +from .stru import get_frame_from_stru + +bohr2ang = LengthConversion("bohr", "angstrom").value() +kbar2evperang3 = PressureConversion("kbar", "eV/angstrom^3").value() + + +def CheckFile(ifile): + if not os.path.isfile(ifile): + print(f"Can not find file {ifile}") + return False + return True + + +def get_geometry_in(fname, inlines): + geometry_path_in = os.path.join(fname, "STRU") + for line in inlines: + if "stru_file" in line and "stru_file" == line.split()[0]: + atom_file = line.split()[1] + geometry_path_in = os.path.join(fname, atom_file) + break + return geometry_path_in + + +def get_path_out(fname, inlines): + path_out = os.path.join(fname, "OUT.ABACUS/running_scf.log") + for line in inlines: + if "suffix" in line and "suffix" == line.split()[0]: + suffix = line.split()[1] + path_out = os.path.join(fname, f"OUT.{suffix}/running_scf.log") + break + return path_out + + +def get_energy(outlines): + Etot = None + for line in reversed(outlines): + if "final etot is" in line: # for LTS + Etot = float(line.split()[-2]) # in eV + return Etot, True + elif "TOTAL ENERGY" in line: # for develop + Etot = float(line.split()[-2]) # in eV + return Etot, True + elif "convergence has NOT been achieved!" in line: + return Etot, False + elif "convergence has not been achieved" in line: + return Etot, False + + return Etot, False + + +def collect_force(outlines): + force = [] + for i, line in enumerate(outlines): + # if "TOTAL-FORCE (eV/Angstrom)" in line: + if "TOTAL-FORCE" in line: + value_pattern = re.compile( + r"^\s*[A-Z][a-z]?[1-9][0-9]*\s+[-+]?[0-9]*\.?[0-9]+([eE][-+]?[0-9]+)?\s+[-+]?[0-9]*\.?[0-9]+([eE][-+]?[0-9]+)?\s+[-+]?[0-9]*\.?[0-9]+([eE][-+]?[0-9]+)?\s*$" + ) + j = i + # find the first line of force + noforce = False + while not value_pattern.match(outlines[j]): + j += 1 + if ( + j >= i + 10 + ): # if can not find the first line of force in 10 lines, then stop + warnings.warn("Warning: can not find the first line of force") + noforce = True + break + if noforce: + break + + force.append([]) + while value_pattern.match(outlines[j]): + force[-1].append([float(ii) for ii in outlines[j].split()[1:4]]) + j += 1 + return force # only return the last force + + +def get_force(outlines, natoms): + force = collect_force(outlines) + if len(force) == 0: + return None + else: + return np.array(force[-1]) # only return the last force + + +def collect_stress(outlines): + stress = [] + for i, line in enumerate(outlines): + # if "TOTAL-STRESS (KBAR)" in line: + if "TOTAL-STRESS" in line: + value_pattern = re.compile( + r"^\s*[-+]?[0-9]*\.?[0-9]+([eE][-+]?[0-9]+)?\s+[-+]?[0-9]*\.?[0-9]+([eE][-+]?[0-9]+)?\s+[-+]?[0-9]*\.?[0-9]+([eE][-+]?[0-9]+)?\s*$" + ) + j = i + nostress = False + while not value_pattern.match(outlines[j]): + j += 1 + if ( + j >= i + 10 + ): # if can not find the first line of stress in 10 lines, then stop + warnings.warn("Warning: can not find the first line of stress") + nostress = True + break + if nostress: + break + + stress.append([]) + while value_pattern.match(outlines[j]): + stress[-1].append( + list(map(lambda x: float(x), outlines[j].split()[0:3])) + ) + j += 1 + return stress + + +def get_stress(outlines): + stress = collect_stress(outlines) + if len(stress) == 0: + return None + else: + return np.array(stress[-1]) * kbar2evperang3 # only return the last stress + + +def get_mag_force(outlines): + """Read atomic magmom and magnetic force from OUT.ABACUS/running_scf.log. + + Returns + ------- + magmom: list of list of atomic magnetic moments (three dimensions: ION_STEP * NATOMS * 1/3) + magforce: list of list of atomic magnetic forces (three dimensions: ION_STEP * NATOMS * 1/3) + e.g.: + ------------------------------------------------------------------------------------------- + Total Magnetism (uB) + ------------------------------------------------------------------------------------------- + Fe 0.0000000001 0.0000000000 3.0000000307 + Fe -0.0000000000 -0.0000000000 3.0000001151 + ------------------------------------------------------------------------------------------- + ------------------------------------------------------------------------------------------- + Magnetic force (eV/uB) + ------------------------------------------------------------------------------------------- + Fe 0.0000000000 0.0000000000 -1.2117698671 + Fe 0.0000000000 0.0000000000 -1.2117928796 + ------------------------------------------------------------------------------------------- + + """ + mags = [] + magforces = [] + for i, line in enumerate(outlines): + if "Total Magnetism (uB)" in line: + j = i + 2 + mag = [] + while "-------------------------" not in outlines[j]: + imag = [float(ii) for ii in outlines[j].split()[1:]] + if len(imag) == 1: + imag = [0, 0, imag[0]] + mag.append(imag) + j += 1 + mags.append(mag) + if "Magnetic force (eV/uB)" in line: + j = i + 2 + magforce = [] + while "-------------------------" not in outlines[j]: + imagforce = [float(ii) for ii in outlines[j].split()[1:]] + if len(imagforce) == 1: + imagforce = [0, 0, imagforce[0]] + magforce.append(imagforce) + j += 1 + magforces.append(magforce) + return np.array(mags), np.array(magforces) + + +def get_frame(fname): + data = { + "atom_names": [], + "atom_numbs": [], + "atom_types": [], + "cells": np.array([]), + "coords": np.array([]), + "energies": np.array([]), + "forces": np.array([]), + } + + if isinstance(fname, str): + # if the input parameter is only one string, it is assumed that it is the + # base directory containing INPUT file; + path_in = os.path.join(fname, "INPUT") + else: + raise RuntimeError("invalid input") + + if not CheckFile(path_in): + return data + + with open_file(path_in) as fp: + inlines = fp.read().split("\n") + + geometry_path_in = get_geometry_in(fname, inlines) + + # get OUT.ABACUS/running_scf.log + path_out = get_path_out(fname, inlines) + if not (CheckFile(geometry_path_in) and CheckFile(path_out)): + return data + with open_file(path_out) as fp: + outlines = fp.read().split("\n") + + # get energy + energy, converge = get_energy(outlines) + if not converge: + return data + + # read STRU file + data = get_frame_from_stru(geometry_path_in) + natoms = sum(data["atom_numbs"]) + # should remove spins from STRU file + if "spins" in data: + data.pop("spins") + move = data.pop("move", None) + + # get magmom and magforce, force and stress + magmom, magforce = get_mag_force(outlines) + if len(magmom) > 0: + magmom = magmom[-1:] + if len(magforce) > 0: + magforce = magforce[-1:] + + force = get_force(outlines, natoms) + stress = get_stress(outlines) + + data["energies"] = np.array(energy)[np.newaxis] + data["forces"] = np.empty((0,)) if force is None else force[np.newaxis, :, :] + data["orig"] = np.zeros(3) + if stress is not None: + cell = data["cells"][0] + stress *= np.abs(np.linalg.det(cell)) + data["virials"] = stress[np.newaxis, :, :] + + if len(magmom) > 0: + data["spins"] = magmom + if len(magforce) > 0: + data["force_mags"] = magforce + if move is not None: + data["move"] = move + return data diff --git a/dpdata/abacus/stru.py b/dpdata/abacus/stru.py new file mode 100644 index 000000000..50ec2cb72 --- /dev/null +++ b/dpdata/abacus/stru.py @@ -0,0 +1,820 @@ +from __future__ import annotations + +import os +import re +import warnings + +import numpy as np + +from ..unit import LengthConversion + +bohr2ang = LengthConversion("bohr", "angstrom").value() + + +def split_stru_block(lines): + """Split the ABACUS STRU file into blocks by keyword. + + Args: + lines (list): list of lines in the ABACUS STRU file. + + Returns + ------- + dict: dictionary of blocks. + """ + + def clean_comment(line): + return re.split("[#]", line)[0] + + ABACUS_STRU_KEYS = [ + "ATOMIC_SPECIES", + "NUMERICAL_ORBITAL", + "LATTICE_CONSTANT", + "LATTICE_VECTORS", + "ATOMIC_POSITIONS", + "NUMERICAL_DESCRIPTOR", + "PAW_FILES", + ] + blocks = {i: [] for i in ABACUS_STRU_KEYS} + i = 0 + while i < len(lines): + line = clean_comment(lines[i]).strip() + if line in ABACUS_STRU_KEYS: + key = line + for j in range(i + 1, len(lines)): + if clean_comment(lines[j]).strip() == "": + continue + elif clean_comment(lines[j]).strip() in ABACUS_STRU_KEYS: + break + else: + blocks[key].append(clean_comment(lines[j])) + i = j + else: + i += 1 + + return blocks + + +def parse_atomic_species_block(lines): + """Parse the ATOMIC_SPECIES block. + + Args: + lines (list): list of lines in the ATOMIC_SPECIES block. + + Returns + ------- + tuple: tuple of atom_names, masses, and pp_files. + + """ + atom_names, masses, pp_files = [], [], [] + for line in lines: + line = line.split() + atom_names.append(line[0]) + masses.append(float(line[1])) + + # for standard STRU, the pseudo potential file is required, + # but it is not required for dpdata. + if len(line) > 2: + pp_files.append(line[2]) + else: + pp_files.append(None) + + return atom_names, masses, pp_files + + +def parse_numerical_orbital_block(lines): + """Parse the NUMERICAL_ORBITAL block. + + Args: + lines (list): list of lines in the NUMERICAL_ORBITAL block. + + Returns + ------- + list: list of orbital files. + """ + return [line.strip() for line in lines] + + +def parse_lattice_constant_block(lines): + """Parse the LATTICE_CONSTANT block. + + Args: + lines (list): list of lines in the LATTICE_CONSTANT block. + + Returns + ------- + float: the lattice constant. + """ + return float(lines[0]) + + +def parse_lattice_vectors_block(lines): + """Parse the LATTICE_VECTORS block. + + Args: + lines (list): list of lines in the LATTICE_VECTORS block. + + Returns + ------- + np.ndarray: the cell vectors. + """ + cell = np.zeros((3, 3)) + for i, line in enumerate(lines): + cell[i] = [float(x) for x in line.split()] + return cell + + +def parse_pos_oneline(pos_line): + """Parses a line from the atom position block in a structure file. + + The content in atom position block can include: + - `m` or NO key word: Three numbers (0 or 1) controlling atom movement in geometry relaxation calculations. + - `v`, `vel`, or `velocity`: Three components of initial velocity of atoms in geometry relaxation calculations. + - `mag` or `magmom`: Start magnetization for each atom. Can be one number (colinear) or three numbers (non-colinear). + - `angle1`: In non-colinear case, angle between c-axis and real spin (in degrees). + - `angle2`: In non-colinear case, angle between a-axis and real spin projection in ab-plane (in degrees). + - `cs` or `constrain`: Three numbers (0 or 1) controlling the spin constraint of the atom. + - `lambda`: Three numbers controlling the lambda of the atom. + + Parameters + ---------- + pos_line : A line from the atom position block. + + Returns + ------- + tuple: A tuple containing: + - pos (list of float): The position coordinates. + - move (list of int or None): Movement control values. + - velocity (list of float or None): Initial velocity components. + - magmom (float, list of float, or None): Magnetization values. + - angle1 (float or None): Angle1 value. + - angle2 (float or None): Angle2 value. + - constrain (list of bool or None): Spin constraint values. + - lambda1 (float, list of float, or None): Lambda values. + + e.g.: + ``` + Fe + 1.0 + 2 + 0.0 0.0 0.0 m 0 0 0 mag 1.0 angle1 90 angle2 0 cs 0 0 0 + 0.5 0.5 0.5 m 1 1 1 mag 1.0 angle1 90 angle2 180 + ``` + """ + pos_line = pos_line.split("#")[0] # remove comments + sline = pos_line.split() + pos = [float(i) for i in sline[:3]] + move = None + velocity = None + magmom = None + angle1 = None + angle2 = None + constrain = None + lambda1 = None + if len(sline) > 3: + mag_list = None + velocity_list = None + move_list = [] + angle1_list = None + angle2_list = None + constrain_list = None + lambda_list = None + label = "move" + for i in range(3, len(sline)): + # firstly read the label + if sline[i] == "m": + label = "move" + elif sline[i] in ["v", "vel", "velocity"]: + label = "velocity" + velocity_list = [] + elif sline[i] in ["mag", "magmom"]: + label = "magmom" + mag_list = [] + elif sline[i] == "angle1": + label = "angle1" + angle1_list = [] + elif sline[i] == "angle2": + label = "angle2" + angle2_list = [] + elif sline[i] in ["constrain", "sc"]: + label = "constrain" + constrain_list = [] + elif sline[i] in ["lambda"]: + label = "lambda" + lambda_list = [] + + # the read the value to the list + elif label == "move": + move_list.append(int(sline[i])) + elif label == "velocity": + velocity_list.append(float(sline[i])) + elif label == "magmom": + mag_list.append(float(sline[i])) + elif label == "angle1": + angle1_list.append(float(sline[i])) + elif label == "angle2": + angle2_list.append(float(sline[i])) + elif label == "constrain": + constrain_list.append(bool(int(sline[i]))) + elif label == "lambda": + lambda_list.append(float(sline[i])) + + if move_list is not None and len(move_list) > 0: + if len(move_list) == 3: + move = move_list + else: + raise RuntimeError(f"Invalid setting of move: {pos_line}") + + if velocity_list is not None: + if len(velocity_list) == 3: + velocity = velocity_list + else: + raise RuntimeError(f"Invalid setting of velocity: {pos_line}") + + if mag_list is not None: + if len(mag_list) == 3: + magmom = mag_list + elif len(mag_list) == 1: + magmom = mag_list[0] + else: + raise RuntimeError(f"Invalid magnetic moment {pos_line}") + + if angle1_list is not None: + if len(angle1_list) == 1: + angle1 = angle1_list[0] + else: + raise RuntimeError(f"Invalid angle1 {pos_line}") + + if angle2_list is not None: + if len(angle2_list) == 1: + angle2 = angle2_list[0] + else: + raise RuntimeError(f"Invalid angle2 {pos_line}") + + if constrain_list is not None: + if len(constrain_list) == 3: + constrain = constrain_list + elif len(constrain_list) == 1: + constrain = constrain_list[0] + else: + raise RuntimeError(f"Invalid constrain {pos_line}") + + if lambda_list is not None: + if len(lambda_list) == 3: + lambda1 = lambda_list + elif len(lambda_list) == 1: + lambda1 = lambda_list[0] + else: + raise RuntimeError(f"Invalid lambda {pos_line}") + + return pos, move, velocity, magmom, angle1, angle2, constrain, lambda1 + + +def get_atom_mag_cartesian(atommag, angle1, angle2): + """Transform atommag, angle1, angle2 to magmom in cartesian coordinates. + + Parameters + ---------- + atommag : float/list of float/None + Atom magnetic moment. + angle1 : float/None + value of angle1. + angle2 : float/None + value of angle2. + ABACUS support defining mag, angle1, angle2 at the same time. + angle1 is the angle between z-axis and real spin (in degrees). + angle2 is the angle between x-axis and real spin projection in xy-plane (in degrees). + If only mag is defined, then transfer it to magmom directly. + And if mag, angle1, angle2 are defined, then mag is only the norm of magmom, and the direction is defined by angle1 and angle2. + """ + if atommag is None: + return None + if not (isinstance(atommag, list) or isinstance(atommag, float)): + raise RuntimeError(f"Invalid atommag: {atommag}") + + if angle1 is None and angle2 is None: + if isinstance(atommag, list): + return atommag + else: + return [0, 0, atommag] + else: + a1 = 0 + a2 = 0 + if angle1 is not None: + a1 = angle1 + if angle2 is not None: + a2 = angle2 + if isinstance(atommag, list): + mag_norm = np.linalg.norm(atommag) + else: + mag_norm = atommag + return [ + mag_norm * np.sin(np.radians(a1)) * np.cos(np.radians(a2)), + mag_norm * np.sin(np.radians(a1)) * np.sin(np.radians(a2)), + mag_norm * np.cos(np.radians(a1)), + ] + + +def get_cartesian_coords(coords, coord_type, celldm, cell): + """Transform the atomic coordinates to cartesian coordinates. + + Args: + coords (np.ndarray): atomic coordinates read from the STRU file. + coord_type (str): the coordination type, either "cartesian" or "direct". + celldm (float): the lattice constant. + cell (np.ndarray): the cell vectors in angstrom. + + Returns + ------- + np.ndarray: the cartesian coordinates in angstrom. + """ + if coord_type == "cartesian": + return coords * celldm * bohr2ang + elif coord_type == "direct": + return np.matmul(coords, cell) + else: + raise RuntimeError(f"Invalid coordination type: {coord_type}") + + +def parse_pos(coords_lines, atom_names, celldm, cell): + """Read the atomic positions block in the ABACUS STRU file. + + Args: + coords_lines (list): list of lines in the atomic positions block. + atom_names (list): list of atom names. + celldm (float): the lattice constant. + cell (np.ndarray): the cell vectors in angstrom, and has multipy celldm. + + Returns + ------- + tuple: tuple of atom_numbs, coords, move, mags, velocity, sc, lambda_ + Note: for atomic magnetic moment, we finnaly transform it to non-collinear magnetic moment in cartesian coordinates, + and do not return the angle1 and angle2, and the magnetic moment of each atom type. + + """ + coord_type = coords_lines[0].split()[0].lower() # cartisan or direct + atom_numbs = [] # the number of each atom type + coords = [] # coordinations of atoms + move = [] # move flag of each atom + velocity = [] # velocity of each atom + mags = [] # magnetic moment of each atom + sc = [] # spin constraint flag of each atom + lambda_ = [] # lambda of each atom + + ntype = len(atom_names) + line_idx = 1 # starting line of first element + define_atom_mag = False + for it in range(ntype): + atom_name = coords_lines[line_idx].split()[0] + if atom_name != atom_names[it]: + raise RuntimeError( + f"Read atom name '{atom_name}' is not equal to the expected atom name '{atom_names[it]}'" + ) + atom_type_mag = float(coords_lines[line_idx + 1].split()[0]) + line_idx += 2 + atom_numbs.append(int(coords_lines[line_idx].split()[0])) + line_idx += 1 + for iline in range(atom_numbs[it]): + pos, imove, ivelocity, imagmom, iangle1, iangle2, iconstrain, ilambda1 = ( + parse_pos_oneline(coords_lines[line_idx]) + ) + + coords.append(get_cartesian_coords(np.array(pos), coord_type, celldm, cell)) + + move.append(imove) + velocity.append(ivelocity) + sc.append(iconstrain) + lambda_.append(ilambda1) + + # calculate the magnetic moment in cartesian coordinates + mag = get_atom_mag_cartesian(imagmom, iangle1, iangle2) + if mag is None: + mag = [0, 0, atom_type_mag] + mags.append(mag) + + if imagmom is not None: + define_atom_mag = True + + line_idx += 1 + coords = np.array(coords) # need transformation!!! + + if all([i is None for i in move]): + move = [] + else: + move = np.array(move, dtype=bool) + + if all([i is None for i in velocity]): + velocity = [] + else: + velocity = np.array(velocity) + + if all([i is None for i in sc]): + sc = [] + + if all([i is None for i in lambda_]): + lambda_ = [] + + # here return the magnetic moment only when the atom magnetic moment is specified. + if not define_atom_mag: + mags = [] + else: + mags = np.array(mags) + + return atom_numbs, coords, move, mags, velocity, sc, lambda_ + + +def right_hand_rule( + cell: np.ndarray, coord: np.ndarray +) -> tuple[np.ndarray, np.ndarray]: + """Rotate the cell and coord to make the cell fit the right-hand rule. + + Args: + cell (np.ndarray): the cell vectors. + coord (np.ndarray): the atomic coordinates in cartesian. + + Returns + ------- + tuple: the rotated cell and coord. + """ + if np.linalg.det(cell) < 0: + cell = -cell + coord = -coord + return cell, coord + + +def get_frame_from_stru(stru): + """Read the ABACUS STRU file and return the dpdata frame. + + The description of ABACUS STRU can be found in https://abacus.deepmodeling.com/en/latest/advanced/input_files/stru.html + + Args: + stru (str): path to the ABACUS STRU file. + + Returns + ------- + data: the parsed stru information in dictionary. + { + "atom_names": list of atom names, + "atom_numbs": list of atom numbers, + "atom_types": list of atom types, + "masses": list of atomic masses, + "pp_files", list of pseudo potential files, + "orb_files", list of orbital files, + "dpks_descriptor": the deepks descriptor file, + + # below are the information in each frame + + "cells": list of cell vectors, + "coords": list of atomic coordinates, + "spins": list of magnetic moments, # return only when set "mag xxx" for each atom in STRU file + "moves": list of move flags, + } + For some keys, if the information is not provided in the STRU file, then it will not be included in the dictionary. + "spins" is designed for delta spin calculation, and when dpdata.System is write to lmp format, the spin will be written as magmom. + But we should note that this file format is valid only for a spin lammps job, not for a normal job. + If you want to use dpgen to run the non-spin job, then you should not define "mag x x x" in the STRU file. + """ + if not os.path.isfile(stru): + raise FileNotFoundError(f"ABACUS STRU file {stru} not found!!!") + + # 1. read the file and split the lines to blocks + with open(stru) as f: + lines = f.readlines() + blocks = split_stru_block(lines) + + # 2. parse the blocks + atom_names, masses, pp_files = parse_atomic_species_block(blocks["ATOMIC_SPECIES"]) + orb_files = parse_numerical_orbital_block(blocks.get("NUMERICAL_ORBITAL", [])) + dpks_descriptor = blocks.get("NUMERICAL_DESCRIPTOR", []) + celldm = parse_lattice_constant_block(blocks["LATTICE_CONSTANT"]) + cell = parse_lattice_vectors_block(blocks["LATTICE_VECTORS"]) + cell = np.array(cell) * celldm * bohr2ang + atom_numbs, coords, move, mags, velocity, sc, lambda_ = parse_pos( + blocks["ATOMIC_POSITIONS"], atom_names, celldm, cell + ) + + cell, coords = right_hand_rule(cell, coords) + data = { + "atom_names": atom_names, + "atom_numbs": atom_numbs, + "atom_types": np.array( + [i for i in range(len(atom_numbs)) for j in range(atom_numbs[i])] + ), + "masses": np.array(masses), + "pp_files": pp_files, + "cells": np.array([cell]), + "coords": np.array([coords]), + } + if len(mags) > 0: + data["spins"] = np.array([mags]) + if len(orb_files) > 0: + data["orb_files"] = orb_files + if len(dpks_descriptor) > 0: + data["dpks_descriptor"] = dpks_descriptor[0].strip() + if len(move) > 0: + data["move"] = np.array([move]) + + return data + + +def make_unlabeled_stru( + data, + frame_idx, + pp_file=None, + numerical_orbital=None, + numerical_descriptor=None, + mass=None, + move=None, + velocity=None, + mag=None, + angle1=None, + angle2=None, + sc=None, + lambda_=None, + link_file=False, + dest_dir=None, + **kwargs, +): + """Make an unlabeled STRU file from a dictionary. + + Parameters + ---------- + data : dict + System data + frame_idx : int + The index of the frame to dump + pp_file : list of string or dict + List of pseudo potential files, or a dictionary of pseudo potential files for each atomnames + numerical_orbital : list of string or dict, optional + List of orbital files, or a dictionary of orbital files for each atomnames + numerical_descriptor : str, optional + numerical descriptor file + mass : list of float, optional + List of atomic masses + move : list of (list of list of bool), optional + List of the move flag of each xyz direction of each atom for each frame + velocity : list of list of float, optional + List of the velocity of each xyz direction of each atom + mag : list of (list of float or float), optional + List of the magnetic moment of each atom, can be a list of three floats or one float + For noncollinear, three floats are the xyz component of the magnetic moment. + For collinear, one float is the norm of the magnetic moment. + angle1 : list of float, optional + List of the angle1 of each atom. For noncollinear calculation, it is the angle between the magnetic moment and the z-axis. + angle2 : list of float, optional + List of the angle2 of each atom. For noncollinear calculation, it is the angle between the projection of magnetic moment on xy plane and the x-axis. + sc : list of (bool or list of 3 bool), optional + List of the spin constraint flag of each atom. Each element can be a bool or a list of three bools or None. + lambda_ : list of (float or list of 3 float), optional + List of the lambda of each atom. Each element can be a float or a list of three floats. + link_file : bool, optional + Whether to link the pseudo potential files and orbital files in the STRU file. + If True, then only filename will be written in the STRU file, and make a soft link to the real file. + dest_dir : str, optional + The destination directory to make the soft link of the pseudo potential files and orbital files. + For velocity, mag, angle1, angle2, sc, and lambda_, if the value is None, then the corresponding information will not be written. + ABACUS support defining "mag" and "angle1"/"angle2" at the same time, and in this case, the "mag" only define the norm of the magnetic moment, and "angle1" and "angle2" define the direction of the magnetic moment. + If data has spins, then it will be written as mag to STRU file; while if mag is passed at the same time, then mag will be used. + """ + + def _link_file(dest_dir, src_file): + if not os.path.isfile(src_file): + print(f"ERROR: link_file: {src_file} is not a file.") + return False + src_file = os.path.abspath(src_file) + if not os.path.isdir(dest_dir): + os.makedirs(dest_dir) + dest_file = os.path.join(dest_dir, os.path.basename(src_file)) + if os.path.isfile(dest_file): + if os.path.samefile(src_file, dest_file): + return True + else: + os.remove(dest_file) + os.symlink(src_file, dest_file) + return True + + def ndarray2list(i): + if isinstance(i, np.ndarray): + return i.tolist() + else: + return i + + def process_file_input(file_input, atom_names, input_name): + # For pp_file and numerical_orbital, process the file input, and return a list of file names + # file_input can be a list of file names, or a dictionary of file names for each atom names + if isinstance(file_input, (list, tuple)): + if len(file_input) != len(atom_names): + raise ValueError( + f"{input_name} length is not equal to the number of atom types" + ) + return file_input + elif isinstance(file_input, dict): + for element in atom_names: + if element not in file_input: + raise KeyError(f"{input_name} does not contain {element}") + return [file_input[element] for element in atom_names] + else: + raise ValueError(f"Invalid {input_name}: {file_input}") + + if link_file and dest_dir is None: + print( + "WARNING: make_unlabeled_stru: link_file is True, but dest_dir is None. Will write the filename to STRU but not making soft link." + ) + if dest_dir is not None and dest_dir.strip() == "": + dest_dir = "." + + # check the input data + if mass is None and data.get("masses") is not None and len(data["masses"]) > 0: + mass = data["masses"] + + if ( + pp_file is None + and data.get("pp_files") is not None + and len(data["pp_files"]) > 0 + ): + pp_file = data["pp_files"] + + if ( + numerical_orbital is None + and data.get("orb_files") is not None + and len(data["orb_files"]) > 0 + ): + numerical_orbital = data["orb_files"] + + if numerical_descriptor is None and data.get("dpks_descriptor") is not None: + numerical_descriptor = data["dpks_descriptor"] + + if mag is None and data.get("spins") is not None and len(data["spins"]) > 0: + mag = data["spins"][frame_idx] + + if move is None and data.get("move", None) is not None and len(data["move"]) > 0: + move = data["move"][frame_idx] + + # check the length of the input data + atom_numbs = sum(data["atom_numbs"]) + for key in [move, velocity, mag, angle1, angle2, sc, lambda_]: + if key is not None: + if ( + not isinstance(ndarray2list(key), (list, tuple)) + and len(key) != atom_numbs + ): + key_name = [name for name, value in locals().items() if value is key][0] + print( + f"ERROR: make_unlabeled_stru: the length of '{key_name}' ({len(key)}) should be equal to the number of atom number ({atom_numbs})." + ) + return "" + + # ATOMIC_SPECIES block + out = "ATOMIC_SPECIES\n" + if pp_file is not None: + ppfiles = process_file_input( + ndarray2list(pp_file), data["atom_names"], "pp_file" + ) + else: + warnings.warn( + "pp_file is not provided, will use empty string for pseudo potential file." + ) + ppfiles = [""] * len(data["atom_names"]) + + for iele in range(len(data["atom_names"])): + if data["atom_numbs"][iele] == 0: + continue + out += data["atom_names"][iele] + " " + if mass is not None: + out += f"{mass[iele]:.3f} " + else: + out += "1 " + + ipp_file = ppfiles[iele] + if ipp_file != "": + if not link_file: + out += ipp_file + else: + out += os.path.basename(ipp_file.rstrip("/")) + if dest_dir is not None: + _link_file(dest_dir, ipp_file) + out += "\n" + out += "\n" + + # NUMERICAL_ORBITAL block + if numerical_orbital is not None: + numerical_orbital = ndarray2list(numerical_orbital) + orbfiles = process_file_input( + numerical_orbital, data["atom_names"], "numerical_orbital" + ) + orbfiles = [ + orbfiles[i] + for i in range(len(data["atom_names"])) + if data["atom_numbs"][i] != 0 + ] + out += "NUMERICAL_ORBITAL\n" + for iorb in orbfiles: + if not link_file: + out += iorb + else: + out += os.path.basename(iorb.rstrip("/")) + if dest_dir is not None: + _link_file(dest_dir, iorb) + out += "\n" + out += "\n" + + # deepks block + if numerical_descriptor is not None: + assert isinstance(numerical_descriptor, str) + if not link_file: + out += f"NUMERICAL_DESCRIPTOR\n{numerical_descriptor}\n" + else: + out += f"NUMERICAL_DESCRIPTOR\n{os.path.basename(numerical_descriptor)}\n" + if dest_dir is not None: + _link_file(dest_dir, numerical_descriptor) + out += "\n" + + # LATTICE_CONSTANT and LATTICE_VECTORS block + out += "LATTICE_CONSTANT\n" + out += str(1 / bohr2ang) + "\n\n" + + out += "LATTICE_VECTORS\n" + for ix in range(3): + for iy in range(3): + out += str(data["cells"][frame_idx][ix][iy]) + " " + out += "\n" + out += "\n" + + # ATOMIC_POSITIONS block + out += "ATOMIC_POSITIONS\n" + out += "Cartesian # Cartesian(Unit is LATTICE_CONSTANT)\n" + # ret += "\n" + natom_tot = 0 # in for loop, it is also the atom index + for iele in range(len(data["atom_names"])): + if data["atom_numbs"][iele] == 0: + continue + out += data["atom_names"][iele] + "\n" + out += "0.0\n" + out += str(data["atom_numbs"][iele]) + "\n" + for iatom in range(data["atom_numbs"][iele]): + iatomtype = np.nonzero(data["atom_types"] == iele)[0][ + iatom + ] # it is the atom index + iout = f"{data['coords'][frame_idx][iatomtype, 0]:.12f} {data['coords'][frame_idx][iatomtype, 1]:.12f} {data['coords'][frame_idx][iatomtype, 2]:.12f}" + # add flags for move, velocity, mag, angle1, angle2, and sc + if move is not None: + if ( + isinstance(ndarray2list(move[iatomtype]), (list, tuple)) + and len(move[iatomtype]) == 3 + ): + iout += " " + " ".join( + ["1" if ii else "0" for ii in move[iatomtype]] + ) + elif isinstance(ndarray2list(move[iatomtype]), (int, float, bool)): + iout += " 1 1 1" if move[iatomtype] else " 0 0 0" + else: + iout += " 1 1 1" + + if ( + velocity is not None + and isinstance(ndarray2list(velocity[iatomtype]), (list, tuple)) + and len(velocity[iatomtype]) == 3 + ): + iout += " v " + " ".join([f"{ii:.12f}" for ii in velocity[iatomtype]]) + + if mag is not None: + if isinstance(ndarray2list(mag[iatomtype]), (list, tuple)) and len( + mag[iatomtype] + ) in [1, 3]: + iout += " mag " + " ".join([f"{ii:.12f}" for ii in mag[iatomtype]]) + elif isinstance(ndarray2list(mag[iatomtype]), (int, float)): + iout += " mag " + f"{mag[iatomtype]:.12f}" + + if angle1 is not None and isinstance( + ndarray2list(angle1[iatomtype]), (int, float) + ): + iout += " angle1 " + f"{angle1[iatomtype]:.12f}" + + if angle2 is not None and isinstance( + ndarray2list(angle2[iatomtype]), (int, float) + ): + iout += " angle2 " + f"{angle2[iatomtype]:.12f}" + + if sc is not None: + if isinstance(ndarray2list(sc[iatomtype]), (list, tuple)) and len( + sc[iatomtype] + ) in [1, 3]: + iout += " sc " + " ".join( + ["1" if ii else "0" for ii in sc[iatomtype]] + ) + elif isinstance(ndarray2list(sc[iatomtype]), (int, float, bool)): + iout += " sc " + "1" if sc[iatomtype] else "0" + + if lambda_ is not None: + if isinstance(ndarray2list(lambda_[iatomtype]), (list, tuple)) and len( + lambda_[iatomtype] + ) in [1, 3]: + iout += " lambda " + " ".join( + [f"{ii:.12f}" for ii in lambda_[iatomtype]] + ) + elif isinstance(ndarray2list(lambda_[iatomtype]), (int, float)): + iout += " lambda " + f"{lambda_[iatomtype]:.12f}" + + out += iout + "\n" + natom_tot += 1 + assert natom_tot == sum(data["atom_numbs"]) + return out diff --git a/dpdata/amber/__init__.py b/dpdata/amber/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/dpdata/amber/mask.py b/dpdata/amber/mask.py new file mode 100644 index 000000000..155e2a7be --- /dev/null +++ b/dpdata/amber/mask.py @@ -0,0 +1,42 @@ +"""Amber mask.""" + +from __future__ import annotations + +try: + import parmed +except ImportError: + pass + + +def pick_by_amber_mask(param, maskstr, coords=None): + """Pick atoms by amber masks. + + Parameters + ---------- + param : str or parmed.Structure + filename of Amber param file or parmed.Structure + maskstr : str + Amber masks + coords : np.ndarray (optional) + frame coordinates, shape: N*3 + """ + parm = load_param_file(param) + if coords is not None: + parm.initialize_topology(xyz=coords) + sele = [] + if len(maskstr) > 0: + newmaskstr = maskstr.replace("@0", "!@*") + sele = [ + parm.atoms[i].idx + for i in parmed.amber.mask.AmberMask(parm, newmaskstr).Selected() + ] + return sele + + +def load_param_file(param_file): + if isinstance(param_file, str): + return parmed.load_file(param_file) + elif isinstance(param_file, parmed.Structure): + return param_file + else: + raise RuntimeError("Unsupported structure") diff --git a/dpdata/amber/md.py b/dpdata/amber/md.py index a87e83621..cb4f2d25e 100644 --- a/dpdata/amber/md.py +++ b/dpdata/amber/md.py @@ -1,30 +1,67 @@ +from __future__ import annotations + +import os import re -from scipy.io import netcdf + import numpy as np -kcalmol2eV= 0.04336410390059322 +from dpdata.amber.mask import pick_by_amber_mask +from dpdata.unit import EnergyConversion +from dpdata.utils import open_file + +from ..periodic_table import ELEMENTS + +kcalmol2eV = EnergyConversion("kcal_mol", "eV").value() +symbols = ["X"] + ELEMENTS energy_convert = kcalmol2eV force_convert = energy_convert -def read_amber_traj(parm7_file, nc_file, mdfrc_file, mden_file): +def read_amber_traj( + parm7_file, + nc_file, + mdfrc_file=None, + mden_file=None, + mdout_file=None, + use_element_symbols=None, + labeled=True, +): """The amber trajectory includes: * nc, NetCDF format, stores coordinates * mdfrc, NetCDF format, stores forces - * mden, text format, stores energies - * parm7, text format, stores types + * mden (optional), text format, stores energies + * mdout (optional), text format, may store energies if there is no mden_file + * parm7, text format, stores types. + + Parameters + ---------- + parm7_file, nc_file, mdfrc_file, mden_file, mdout_file: + filenames + use_element_symbols : None or list or str + If use_element_symbols is a list of atom indexes, these atoms will use element symbols + instead of amber types. For example, a ligand will use C, H, O, N, and so on + instead of h1, hc, o, os, and so on. + IF use_element_symbols is str, it will be considered as Amber mask. + labeled : bool + Whether to return labeled data """ + from scipy.io import netcdf_file - flag=False + flag_atom_type = False + flag_atom_numb = False amber_types = [] - with open(parm7_file) as f: + atomic_number = [] + with open_file(parm7_file) as f: for line in f: if line.startswith("%FLAG"): - flag = line.startswith("%FLAG AMBER_ATOM_TYPE") - elif flag: + flag_atom_type = line.startswith("%FLAG AMBER_ATOM_TYPE") + flag_atom_numb = (use_element_symbols is not None) and line.startswith( + "%FLAG ATOMIC_NUMBER" + ) + elif flag_atom_type or flag_atom_numb: if line.startswith("%FORMAT"): - fmt = re.findall(r'\d+', line) + fmt = re.findall(r"\d+", line) fmt0 = int(fmt[0]) fmt1 = int(fmt[1]) else: @@ -33,13 +70,22 @@ def read_amber_traj(parm7_file, nc_file, mdfrc_file, mden_file): end_index = (ii + 1) * fmt1 if end_index >= len(line): continue - amber_types.append(line[start_index:end_index].strip()) + content = line[start_index:end_index].strip() + if flag_atom_type: + amber_types.append(content) + elif flag_atom_numb: + atomic_number.append(int(content)) + if use_element_symbols is not None: + if isinstance(use_element_symbols, str): + use_element_symbols = pick_by_amber_mask(parm7_file, use_element_symbols) + for ii in use_element_symbols: + amber_types[ii] = symbols[atomic_number[ii]] - with netcdf.netcdf_file(nc_file, 'r') as f: + with netcdf_file(nc_file, "r") as f: coords = np.array(f.variables["coordinates"][:]) cell_lengths = np.array(f.variables["cell_lengths"][:]) cell_angles = np.array(f.variables["cell_angles"][:]) - if np.all(cell_angles > 89.99 ) and np.all(cell_angles < 90.01): + if np.all(cell_angles > 89.99) and np.all(cell_angles < 90.01): # only support 90 # TODO: support other angles shape = cell_lengths.shape @@ -49,28 +95,40 @@ def read_amber_traj(parm7_file, nc_file, mdfrc_file, mden_file): else: raise RuntimeError("Unsupported cells") - with netcdf.netcdf_file(mdfrc_file, 'r') as f: - forces = np.array(f.variables["forces"][:]) + if labeled: + with netcdf_file(mdfrc_file, "r") as f: + forces = np.array(f.variables["forces"][:]) - # energy - energies = [] - with open(mden_file) as f: - for line in f: - if line.startswith("L6"): - s = line.split() - if s[2] != "E_pot": - energies.append(float(s[2])) + # load energy from mden_file or mdout_file + energies = [] + if mden_file is not None and os.path.isfile(mden_file): + with open_file(mden_file) as f: + for line in f: + if line.startswith("L6"): + s = line.split() + if s[2] != "E_pot": + energies.append(float(s[2])) + elif mdout_file is not None and os.path.isfile(mdout_file): + with open_file(mdout_file) as f: + for line in f: + if "EPtot" in line: + s = line.split() + energies.append(float(s[-1])) + else: + raise RuntimeError("Please provide one of mden_file and mdout_file") - atom_names, atom_types, atom_numbs = np.unique(amber_types, return_inverse=True, return_counts=True) + atom_names, atom_types, atom_numbs = np.unique( + amber_types, return_inverse=True, return_counts=True + ) data = {} - data['atom_names'] = list(atom_names) - data['atom_numbs'] = list(atom_numbs) - data['atom_types'] = atom_types - data['forces'] = forces * force_convert - data['energies'] = np.array(energies) * energy_convert - data['coords'] = coords - data['cells'] = cells - data['orig'] = np.array([0, 0, 0]) + data["atom_names"] = list(atom_names) + data["atom_numbs"] = list(atom_numbs) + data["atom_types"] = atom_types + if labeled: + data["forces"] = forces * force_convert + data["energies"] = np.array(energies) * energy_convert + data["coords"] = coords + data["cells"] = cells + data["orig"] = np.array([0, 0, 0]) return data - diff --git a/dpdata/amber/sqm.py b/dpdata/amber/sqm.py new file mode 100644 index 000000000..93e41f9aa --- /dev/null +++ b/dpdata/amber/sqm.py @@ -0,0 +1,120 @@ +from __future__ import annotations + +from typing import TYPE_CHECKING + +import numpy as np + +from dpdata.periodic_table import ELEMENTS +from dpdata.unit import EnergyConversion +from dpdata.utils import open_file + +if TYPE_CHECKING: + from dpdata.utils import FileType + +kcal2ev = EnergyConversion("kcal_mol", "eV").value() + +START = 0 +READ_CHARGE = 2 +READ_COORDS_START = 3 +READ_COORDS = 6 +READ_FORCES = 7 + + +def parse_sqm_out(fname: FileType): + """Read atom symbols, charges and coordinates from ambertools sqm.out file.""" + atom_symbols = [] + coords = [] + charges = [] + forces = [] + energies = [] + + with open_file(fname) as f: + flag = START + for line in f: + if line.startswith(" Total SCF energy"): + energy = float(line.strip().split()[-2]) + energies = [energy] + elif line.startswith(" Atom Element Mulliken Charge"): + flag = READ_CHARGE + charges = [] + elif line.startswith(" Total Mulliken Charge"): + flag = START + elif line.startswith(" Final Structure"): + flag = READ_COORDS_START + coords = [] + elif line.startswith("QMMM: Forces on QM atoms"): + flag = READ_FORCES + forces = [] + elif flag == READ_CHARGE: + ls = line.strip().split() + atom_symbols.append(ls[-2]) + charges.append(float(ls[-1])) + elif READ_COORDS_START <= flag < READ_COORDS: + flag += 1 + elif flag == READ_COORDS: + coords.append([float(x) for x in line.strip().split()[-3:]]) + if len(coords) == len(charges): + flag = START + elif flag == READ_FORCES: + ll = line.strip() + if not ll.startswith("QMMM: Atm "): + flag = START + continue + forces.append([float(ll[-60:-40]), float(ll[-40:-20]), float(ll[-20:])]) + if len(forces) == len(charges): + flag = START + + data = {} + atom_names, data["atom_types"], atom_numbs = np.unique( + atom_symbols, return_inverse=True, return_counts=True + ) + data["charges"] = np.array(charges) + data["atom_names"] = list(atom_names) + data["atom_numbs"] = list(atom_numbs) + data["orig"] = np.array([0, 0, 0]) + data["cells"] = np.array( + [[[100.0, 0.0, 0.0], [0.0, 100.0, 0.0], [0.0, 0.0, 100.0]]] + ) + data["nopbc"] = True + data["coords"] = np.array([coords]) + + energies = np.array(energies) + forces = -np.array([forces], dtype=np.float64) * kcal2ev + if len(forces) > 0: + data["energies"] = energies + data["forces"] = forces + + return data + + +def make_sqm_in(data, fname: FileType | None = None, frame_idx=0, **kwargs): + symbols = [data["atom_names"][ii] for ii in data["atom_types"]] + atomic_numbers = [ELEMENTS.index(ss) + 1 for ss in symbols] + charge = kwargs.get("charge", 0) + + # multiplicity + mult = kwargs.get("mult", 1) + if mult != 1: + raise RuntimeError("Multiplicity is not 1, which is not supported by sqm") + + maxcyc = kwargs.get("maxcyc", 0) # 0 represents a single-point calculation + theory = kwargs.get("qm_theory", "DFTB3") + ret = "Run semi-emperical minimization\n" + ret += " &qmmm\n" + ret += f" qm_theory='{theory}'\n" + ret += f" qmcharge={charge}\n" + ret += f" maxcyc={maxcyc}\n" + ret += " verbosity=4\n" + ret += " /\n" + for ii in range(len(data["atom_types"])): + ret += "{:>4s}{:>6s}{:>16s}{:>16s}{:>16s}\n".format( + str(atomic_numbers[ii]), + str(symbols[ii]), + f"{data['coords'][frame_idx][ii, 0]:.6f}", + f"{data['coords'][frame_idx][ii, 1]:.6f}", + f"{data['coords'][frame_idx][ii, 2]:.6f}", + ) + if fname is not None: + with open_file(fname, "w") as fp: + fp.write(ret) + return ret diff --git a/dpdata/ase_calculator.py b/dpdata/ase_calculator.py new file mode 100644 index 000000000..94f5073cb --- /dev/null +++ b/dpdata/ase_calculator.py @@ -0,0 +1,83 @@ +from __future__ import annotations + +from typing import TYPE_CHECKING + +from ase.calculators.calculator import ( # noqa: TID253 + Calculator, + PropertyNotImplementedError, + all_changes, +) + +import dpdata + +from .driver import Driver + +if TYPE_CHECKING: + from ase import Atoms + + +class DPDataCalculator(Calculator): + """Implementation of ASE deepmd calculator based on a driver. + + Parameters + ---------- + driver : Driver + dpdata driver + """ + + @property + def name(self) -> str: + return "dpdata" + + implemented_properties = ["energy", "free_energy", "forces", "virial", "stress"] + + def __init__(self, driver: Driver, **kwargs) -> None: + Calculator.__init__(self, label=Driver.__name__, **kwargs) + self.driver = driver + + def calculate( + self, + atoms: Atoms | None = None, + properties: list[str] = ["energy", "forces"], + system_changes: list[str] = all_changes, + ): + """Run calculation with a driver. + + Parameters + ---------- + atoms : Optional[Atoms], optional + atoms object to run the calculation on, by default None + properties : List[str], optional + unused, only for function signature compatibility, + by default ["energy", "forces"] + system_changes : List[str], optional + unused, only for function signature compatibility, by default all_changes + """ + assert atoms is not None + atoms = atoms.copy() + + system = dpdata.System(atoms, fmt="ase/structure") + data = system.predict(driver=self.driver).data + + self.results["energy"] = data["energies"][0] + # see https://gitlab.com/ase/ase/-/merge_requests/2485 + self.results["free_energy"] = data["energies"][0] + if "forces" in data: + self.results["forces"] = data["forces"][0] + if "virials" in data: + self.results["virial"] = data["virials"][0].reshape(3, 3) + + # convert virial into stress for lattice relaxation + if "stress" in properties: + if sum(atoms.get_pbc()) > 0: + # the usual convention (tensile stress is positive) + # stress = -virial / volume + stress = ( + -0.5 + * (data["virials"][0].copy() + data["virials"][0].copy().T) + / atoms.get_volume() + ) + # Voigt notation + self.results["stress"] = stress.flat[[0, 4, 8, 5, 2, 1]] + else: + raise PropertyNotImplementedError diff --git a/dpdata/bond_order_system.py b/dpdata/bond_order_system.py new file mode 100644 index 000000000..7a23acca5 --- /dev/null +++ b/dpdata/bond_order_system.py @@ -0,0 +1,178 @@ +# %% +# Bond Order System +from __future__ import annotations + +from copy import deepcopy + +import numpy as np + +import dpdata.rdkit.utils +from dpdata.rdkit.sanitize import Sanitizer +from dpdata.system import Axis, DataType, System + +# import dpdata.rdkit.mol2 + + +class BondOrderSystem(System): + """The system with chemical bond and formal charges information. + + For example, a labeled methane system named `d_example` has one molecule (5 atoms, 4 bonds) and `n_frames` frames. The bond order and formal charge information can be accessed by + - `d_example['bonds']` : a numpy array of size 4 x 3, and + the first column represents the index of begin atom, + the second column represents the index of end atom, + the third columen represents the bond order: + 1 - single bond, 2 - double bond, 3 - triple bond, 1.5 - aromatic bond + - `d_example['formal_charges']` : a numpy array of size 5 x 1 + """ + + DTYPES = System.DTYPES + ( + DataType("bonds", np.ndarray, (Axis.NBONDS, 3)), + DataType("formal_charges", np.ndarray, (Axis.NATOMS,)), + ) + + def __init__( + self, + file_name=None, + fmt="auto", + type_map=None, + begin=0, + step=1, + data=None, + rdkit_mol=None, + sanitize_level="medium", + raise_errors=True, + verbose=False, + **kwargs, + ): + """Constructor. + + Parameters + ---------- + file_name : str + The file to load the system + fmt : str + Format of the file, supported formats are + - ``auto`` : inferred from `file_name`'s extention + - ``mol`` : .mol file + - ``sdf`` : .sdf file + type_map : list of str + Needed by formats deepmd/raw and deepmd/npy. Maps atom type to name. The atom with type `ii` is mapped to `type_map[ii]`. + If not provided the atom names are assigned to `'Type_1'`, `'Type_2'`, `'Type_3'`... + begin : int + The beginning frame when loading MD trajectory. + step : int + The number of skipped frames when loading MD trajectory. + data : dict + System data dict. + rdkit_mol : rdkit.Chem.rdchem.Mol + If `file_name` is None, you must init with a rdkit Mol type. + sanitize_level : str + The level of sanitizer, 'low', 'medium' or 'high'. + raise_errors : bool + whether to raise an Exception if sanitization procedure fails. + verbose : bool + whether to print information in the sanitization procedure. + **kwargs : dict + Additional arguments for the format. + """ + System.__init__(self) + self.sanitizer = Sanitizer(sanitize_level, raise_errors, verbose) + + if data: + mol = dpdata.rdkit.utils.system_data_to_mol(data) + self.from_rdkit_mol(mol) + if file_name: + self.from_fmt( + file_name, fmt, type_map=type_map, begin=begin, step=step, **kwargs + ) + elif rdkit_mol: + self.from_rdkit_mol(rdkit_mol) + else: + raise ValueError("Please specify a mol/sdf file or a rdkit Mol object") + + if type_map: + self.apply_type_map(type_map) + self.check_data() + + def from_fmt_obj(self, fmtobj, file_name, **kwargs): + mol = fmtobj.from_bond_order_system(file_name, **kwargs) + self.from_rdkit_mol(mol) + if hasattr(fmtobj.from_bond_order_system, "post_func"): + for post_f in fmtobj.from_bond_order_system.post_func: # type: ignore + self.post_funcs.get_plugin(post_f)(self) + return self + + def to_fmt_obj(self, fmtobj, *args, **kwargs): + from rdkit.Chem import Conformer + + assert self.rdkit_mol is not None + self.rdkit_mol.RemoveAllConformers() + for ii in range(self.get_nframes()): + conf = Conformer() + for idx in range(self.get_natoms()): + conf.SetAtomPosition(idx, self.data["coords"][ii][idx]) + self.rdkit_mol.AddConformer(conf, assignId=True) + return fmtobj.to_bond_order_system(self.data, self.rdkit_mol, *args, **kwargs) + + def __str__(self): + """A brief summary of the system.""" + ret = "Data Summary" + ret += "\nBondOrder System" + ret += "\n-------------------" + ret += f"\nFrame Numbers : {self.get_nframes()}" + ret += f"\nAtom Numbers : {self.get_natoms()}" + ret += f"\nBond Numbers : {self.get_nbonds()}" + ret += "\nElement List :" + ret += "\n-------------------" + ret += "\n" + " ".join(map(str, self.get_atom_names())) + ret += "\n" + " ".join(map(str, self.get_atom_numbs())) + return ret + + def get_nbonds(self): + """Return the number of bonds.""" + return len(self.data["bonds"]) + + def get_charge(self): + """Return the total formal charge of the moleclue.""" + return sum(self.data["formal_charges"]) + + def get_mol(self): + """Return the rdkit.Mol object.""" + return self.rdkit_mol + + def get_bond_order(self, begin_atom_idx, end_atom_idx): + """Return the bond order between given atoms.""" + return self.data["bond_dict"][f"{int(begin_atom_idx)}-{int(end_atom_idx)}"] + + def get_formal_charges(self): + """Return the formal charges on each atom.""" + return self.data["formal_charges"] + + def copy(self): # type: ignore + new_mol = deepcopy(self.rdkit_mol) + return self.__class__(data=deepcopy(self.data), rdkit_mol=new_mol) + + def __add__(self, other): + raise NotImplementedError( + "magic method '+' has not been implemented on BondOrderSystem" + ) + + # ''' + # magic method "+" operation + # ''' + # if isinstance(other, BondOrderSystem): + # if dpdata.rdkit.utils.check_same_molecule(self.rdkit_mol, other.rdkit_mol): + # self.__class__(self, data=other.data) + # else: + # raise RuntimeError("The two systems are not of the same topology.") + # else: + # raise RuntimeError(f"Unsupported data structure: {type(other)}") + + def from_rdkit_mol(self, rdkit_mol): + """Initialize from a rdkit.Chem.rdchem.Mol object.""" + rdkit_mol = self.sanitizer.sanitize(rdkit_mol) + self.data = dpdata.rdkit.utils.mol_to_system_data(rdkit_mol) + self.data["bond_dict"] = dict( + [(f"{int(bond[0])}-{int(bond[1])}", bond[2]) for bond in self.data["bonds"]] + ) + self.rdkit_mol = rdkit_mol diff --git a/dpdata/cli.py b/dpdata/cli.py new file mode 100644 index 000000000..aadff1a8d --- /dev/null +++ b/dpdata/cli.py @@ -0,0 +1,104 @@ +"""Command line interface for dpdata.""" + +from __future__ import annotations + +import argparse + +from . import __version__ +from .system import LabeledSystem, MultiSystems, System + + +def dpdata_parser() -> argparse.ArgumentParser: + """Returns dpdata cli parser. + + Returns + ------- + argparse.ArgumentParser + dpdata cli parser + """ + parser = argparse.ArgumentParser( + description="dpdata: Manipulating multiple atomic simulation data formats", + formatter_class=argparse.ArgumentDefaultsHelpFormatter, + ) + + parser.add_argument("from_file", type=str, help="read data from a file") + parser.add_argument("--to_file", "-O", type=str, help="dump data to a file") + parser.add_argument( + "--from_format", "-i", type=str, default="auto", help="the format of from_file" + ) + parser.add_argument("--to_format", "-o", type=str, help="the format of to_file") + parser.add_argument( + "--no-labeled", "-n", action="store_true", help="labels aren't provided" + ) + parser.add_argument( + "--multi", + "-m", + action="store_true", + help="the system contains multiple directories", + ) + parser.add_argument("--type-map", "-t", type=str, nargs="+", help="type map") + + parser.add_argument("--version", action="version", version=f"dpdata v{__version__}") + return parser + + +def dpdata_cli(): + """Dpdata cli. + + Examples + -------- + .. code-block:: bash + + $ dpdata -iposcar POSCAR -odeepmd/npy -O data -n + """ + parser = dpdata_parser() + parsed_args = parser.parse_args() + convert(**vars(parsed_args)) + + +def convert( + *, + from_file: str, + from_format: str = "auto", + to_file: str | None = None, + to_format: str | None = None, + no_labeled: bool = False, + multi: bool = False, + type_map: list | None = None, + **kwargs, +): + """Convert files from one format to another one. + + Parameters + ---------- + from_file : str + read data from a file + from_format : str + the format of from_file + to_file : str + dump data to a file + to_format : str + the format of to_file + no_labeled : bool + labels aren't provided + multi : bool + the system contains multiple directories + type_map : list + type map + **kwargs : dict + Additional arguments for the format. + """ + if multi: + s = MultiSystems.from_file( + from_file, fmt=from_format, type_map=type_map, labeled=not no_labeled + ) + elif not no_labeled: + s = LabeledSystem(from_file, fmt=from_format, type_map=type_map) + else: + s = System(from_file, fmt=from_format, type_map=type_map) + if to_format is not None: + out = s.to(to_format, to_file) + if isinstance(out, str): + print(out) + else: + print(s) diff --git a/dpdata/cp2k/cell.py b/dpdata/cp2k/cell.py index 017986ec1..a3021b815 100644 --- a/dpdata/cp2k/cell.py +++ b/dpdata/cp2k/cell.py @@ -1,61 +1,68 @@ +# %% +from __future__ import annotations -#%% import numpy as np -from collections import OrderedDict -import re -def cell_to_low_triangle(A,B,C,alpha,beta,gamma): - """ - Convert cell to low triangle matrix. - Parameters - ---------- - A : float - cell length A - B : float - cell length B - C : float - cell length C - alpha : float - radian. The angle between vector B and vector C. - beta : float - radian. The angle between vector A and vector C. - gamma : float - radian. The angle between vector B and vector C. - - Returns - ------- - cell : list - The cell matrix used by dpdata in low triangle form. +def cell_to_low_triangle(A, B, C, alpha, beta, gamma): + """Convert cell to low triangle matrix. + + Parameters + ---------- + A : float + cell length A + B : float + cell length B + C : float + cell length C + alpha : float + radian. The angle between vector B and vector C. + beta : float + radian. The angle between vector A and vector C. + gamma : float + radian. The angle between vector B and vector C. + + Returns + ------- + cell : list + The cell matrix used by dpdata in low triangle form. """ - if not np.pi*5/180 0.2: - raise RuntimeError("A=={}, must be greater than 0.2".format(A)) + raise RuntimeError(f"A=={A}, must be greater than 0.2") if not B > 0.2: - raise RuntimeError("B=={}, must be greater than 0.2".format(B)) + raise RuntimeError(f"B=={B}, must be greater than 0.2") if not C > 0.2: - raise RuntimeError("C=={}, must be greater than 0.2".format(C)) + raise RuntimeError(f"C=={C}, must be greater than 0.2") lx = A xy = B * np.cos(gamma) xz = C * np.cos(beta) - ly = B* np.sin(gamma) + ly = B * np.sin(gamma) if not ly > 0.1: - raise RuntimeError("ly:=B* np.sin(gamma)=={}, must be greater than 0.1",format(ly)) - yz = (B*C*np.cos(alpha)-xy*xz)/ly - if not C**2-xz**2-yz**2 > 0.01: - raise RuntimeError("lz^2:=C**2-xz**2-yz**2=={}, must be greater than 0.01",format(C**2-xz**2-yz**2)) - lz = np.sqrt(C**2-xz**2-yz**2) - cell = np.asarray([[lx, 0 , 0], - [xy, ly, 0 ], - [xz, yz, lz]]).astype('float32') + raise RuntimeError( + "ly:=B* np.sin(gamma)=={}, must be greater than 0.1", format(ly) + ) + yz = (B * C * np.cos(alpha) - xy * xz) / ly + if not C**2 - xz**2 - yz**2 > 0.01: + raise RuntimeError( + "lz^2:=C**2-xz**2-yz**2=={}, must be greater than 0.01", + format(C**2 - xz**2 - yz**2), + ) + lz = np.sqrt(C**2 - xz**2 - yz**2) + cell = np.asarray([[lx, 0, 0], [xy, ly, 0], [xz, yz, lz]]).astype("float32") return cell - diff --git a/dpdata/cp2k/output.py b/dpdata/cp2k/output.py index a488a7e15..bd827595e 100644 --- a/dpdata/cp2k/output.py +++ b/dpdata/cp2k/output.py @@ -1,49 +1,76 @@ -#%% -import numpy as np +# %% +from __future__ import annotations + +import math import re from collections import OrderedDict + +import numpy as np + +from ..unit import ( + EnergyConversion, + ForceConversion, + LengthConversion, + PressureConversion, +) from .cell import cell_to_low_triangle -#%% -AU_TO_ANG = 5.29177208590000E-01 -AU_TO_EV = 2.72113838565563E+01 -AU_TO_EV_EVERY_ANG = AU_TO_EV/AU_TO_ANG -delimiter_patterns=[] -delimiter_p1 = re.compile(r'^ \* GO CP2K GO! \*+') -delimiter_p2 = re.compile(r'^ \*+') +AU_TO_ANG = LengthConversion("bohr", "angstrom").value() +AU_TO_EV = EnergyConversion("hartree", "eV").value() +AU_TO_EV_EVERY_ANG = ForceConversion("hartree/bohr", "eV/angstrom").value() +delimiter_patterns = [] +delimiter_p1 = re.compile(r"^ \* GO CP2K GO! \*+") +delimiter_p2 = re.compile(r"^ \*+") delimiter_patterns.append(delimiter_p1) delimiter_patterns.append(delimiter_p2) avail_patterns = [] +avail_patterns.append(re.compile(r"^ INITIAL POTENTIAL ENERGY")) +avail_patterns.append(re.compile(r"^ ENSEMBLE TYPE")) + -avail_patterns.append(re.compile(r'^ INITIAL POTENTIAL ENERGY')) -avail_patterns.append(re.compile(r'^ ENSEMBLE TYPE')) +class Cp2kSystems: + """deal with cp2k outputfile.""" -class Cp2kSystems(object): - """ - deal with cp2k outputfile - """ - def __init__(self, log_file_name, xyz_file_name): - self.log_file_object = open(log_file_name, 'r') - self.xyz_file_object = open(xyz_file_name, 'r') + def __init__(self, log_file_name, xyz_file_name, restart=False): + self.log_file_object = open(log_file_name) + self.xyz_file_object = open(xyz_file_name) self.log_block_generator = self.get_log_block_generator() self.xyz_block_generator = self.get_xyz_block_generator() - self.cell=None + self.restart_flag = restart + + self.cell = None + self.print_level = None + + self.atomic_kinds = None + + if self.restart_flag: + self.handle_single_log_frame(next(self.log_block_generator)) + def __del__(self): self.log_file_object.close() self.xyz_file_object.close() + def __iter__(self): return self + def __next__(self): info_dict = {} log_info_dict = self.handle_single_log_frame(next(self.log_block_generator)) + # print(log_info_dict) xyz_info_dict = self.handle_single_xyz_frame(next(self.xyz_block_generator)) - eq1 = [v1==v2 for v1,v2 in zip(log_info_dict['atom_numbs'], xyz_info_dict['atom_numbs'])] - eq2 = [v1==v2 for v1,v2 in zip(log_info_dict['atom_names'], xyz_info_dict['atom_names'])] - eq3 = [v1==v2 for v1,v2 in zip(log_info_dict['atom_types'], xyz_info_dict['atom_types'])] - assert all(eq1), (log_info_dict,xyz_info_dict,'There may be errors in the file') - assert all(eq2), (log_info_dict,xyz_info_dict,'There may be errors in the file') - assert all(eq3), (log_info_dict,xyz_info_dict,'There may be errors in the file') - assert log_info_dict['energies']==xyz_info_dict['energies'], (log_info_dict['energies'],xyz_info_dict['energies'],'There may be errors in the file') + # eq1 = [v1==v2 for v1,v2 in zip(log_info_dict['atom_numbs'], xyz_info_dict['atom_numbs'])] + # eq2 = [v1==v2 for v1,v2 in zip(log_info_dict['atom_names'], xyz_info_dict['atom_names'])] + # eq3 = [v1==v2 for v1,v2 in zip(log_info_dict['atom_types'], xyz_info_dict['atom_types'])] + # assert all(eq1), (log_info_dict,xyz_info_dict,'There may be errors in the file. If it is a restart task; use restart=True') + # assert all(eq2), (log_info_dict,xyz_info_dict,'There may be errors in the file. If it is a restart task; use restart=True') + # assert all(eq3), (log_info_dict,xyz_info_dict,'There may be errors in the file. If it is a restart task; use restart=True') + assert math.isclose( + log_info_dict["energies"], xyz_info_dict["energies"], abs_tol=1.0e-6 + ), ( + log_info_dict["energies"], + xyz_info_dict["energies"], + "There may be errors in the file", + ) info_dict.update(log_info_dict) info_dict.update(xyz_info_dict) return info_dict @@ -51,12 +78,14 @@ def __next__(self): def get_log_block_generator(self): lines = [] delimiter_flag = False + yield_flag = False while True: line = self.log_file_object.readline() if line: lines.append(line) if any(p.match(line) for p in delimiter_patterns): if delimiter_flag is True: + yield_flag = True yield lines lines = [] delimiter_flag = False @@ -66,117 +95,256 @@ def get_log_block_generator(self): if any(p.match(line) for p in avail_patterns): delimiter_flag = True else: + if not yield_flag: + raise StopIteration("None of the delimiter patterns are matched") break if delimiter_flag is True: - raise RuntimeError('This file lacks some content, please check') + raise RuntimeError("This file lacks some content, please check") def get_xyz_block_generator(self): - p3 = re.compile(r'^\s*(\d+)\s*') + p3 = re.compile(r"^\s*(\d+)\s*") + yield_flag = False while True: line = self.xyz_file_object.readline() if not line: + if not yield_flag: + raise StopIteration("None of the xyz patterns are matched") break if p3.match(line): + yield_flag = True atom_num = int(p3.match(line).group(1)) lines = [] lines.append(line) - for ii in range(atom_num+1): + for ii in range(atom_num + 1): lines.append(self.xyz_file_object.readline()) if not lines[-1]: - raise RuntimeError("this xyz file may lack of lines, should be {};lines:{}".format(atom_num+2, lines)) + raise RuntimeError( + f"this xyz file may lack of lines, should be {atom_num + 2};lines:{lines}" + ) yield lines def handle_single_log_frame(self, lines): - info_dict={} - energy_pattern_1 = re.compile(r' INITIAL POTENTIAL ENERGY\[hartree\]\s+=\s+(?P\S+)') + info_dict = {} + energy_pattern_1 = re.compile( + r" INITIAL POTENTIAL ENERGY\[hartree\]\s+=\s+(?P\S+)" + ) # CONSERVED QUANTITY [hartree] = -0.279168013085E+04 - energy_pattern_2 = re.compile(r' POTENTIAL ENERGY\[hartree\]\s+=\s+(?P\S+)') - energy=None - cell_length_pattern = re.compile(r' INITIAL CELL LNTHS\[bohr\]\s+=\s+(?P\S+)\s+(?P\S+)\s+(?P\S+)') - cell_angle_pattern = re.compile(r' INITIAL CELL ANGLS\[deg\]\s+=\s+(?P\S+)\s+(?P\S+)\s+(?P\S+)') - cell_A, cell_B, cell_C = (0,0,0,) - cell_alpha, cell_beta, cell_gamma=(0,0,0,) - force_start_pattern = re.compile(r' ATOMIC FORCES in') - force_flag=False - force_end_pattern = re.compile(r' SUM OF ATOMIC FORCES') - force_lines= [] - cell_flag=0 + energy_pattern_2 = re.compile( + r" POTENTIAL ENERGY\[hartree\]\s+=\s+(?P\S+)" + ) + energy = None + cell_length_pattern = re.compile( + r" (INITIAL ){0,1}CELL LNTHS\[bohr\]\s+=\s+(?P\S+)\s+(?P\S+)\s+(?P\S+)" + ) + cell_angle_pattern = re.compile( + r" (INITIAL ){0,1}CELL ANGLS\[deg\]\s+=\s+(?P\S+)\s+(?P\S+)\s+(?P\S+)" + ) + cell_A, cell_B, cell_C = ( + 0, + 0, + 0, + ) + cell_alpha, cell_beta, cell_gamma = ( + 0, + 0, + 0, + ) + cell_a_pattern = re.compile( + r" CELL\| Vector a \[angstrom\]:\s+(?P\S+)\s+(?P\S+)\s+(?P\S+)" + ) + cell_b_pattern = re.compile( + r" CELL\| Vector b \[angstrom\]:\s+(?P\S+)\s+(?P\S+)\s+(?P\S+)" + ) + cell_c_pattern = re.compile( + r" CELL\| Vector c \[angstrom\]:\s+(?P\S+)\s+(?P\S+)\s+(?P\S+)" + ) + force_start_pattern = re.compile(r" ATOMIC FORCES in") + force_flag = False + force_end_pattern = re.compile(r" SUM OF ATOMIC FORCES") + force_lines = [] + cell_flag = 0 + print_level_pattern = re.compile( + r" GLOBAL\| Global print level\s+(?P\S+)" + ) + print_level_flag = 0 + atomic_kinds_pattern = re.compile(r"\s+\d+\. Atomic kind:\s+(?P\S+)") + atomic_kinds = [] + stress_sign = "STRESS" + stress_flag = 0 + stress = [] + for line in lines: + if stress_flag == 3: + if line == "\n": + stress_flag = 0 + else: + stress.append(line.split()[1:4]) + if stress_flag == 2: + stress_flag = 3 + if stress_flag == 1: + stress_flag = 2 + if stress_sign in line: + stress_flag = 1 if force_start_pattern.match(line): - force_flag=True + force_flag = True if force_end_pattern.match(line): - assert force_flag is True, (force_flag,'there may be errors in this file ') - force_flag=False + assert force_flag is True, ( + force_flag, + "there may be errors in this file ", + ) + force_flag = False if force_flag is True: - force_lines.append(line) + force_lines.append(line) if energy_pattern_1.match(line): - energy = float(energy_pattern_1.match(line).groupdict()['number']) * AU_TO_EV + energy = ( + float(energy_pattern_1.match(line).groupdict()["number"]) * AU_TO_EV + ) + # print('1to', energy) if energy_pattern_2.match(line): - energy = float(energy_pattern_2.match(line).groupdict()['number']) * AU_TO_EV + energy = ( + float(energy_pattern_2.match(line).groupdict()["number"]) * AU_TO_EV + ) if cell_length_pattern.match(line): - cell_A = float(cell_length_pattern.match(line).groupdict()['A']) * AU_TO_ANG - cell_B = float(cell_length_pattern.match(line).groupdict()['B']) * AU_TO_ANG - cell_C = float(cell_length_pattern.match(line).groupdict()['C']) * AU_TO_ANG - cell_flag+=1 + cell_A = ( + float(cell_length_pattern.match(line).groupdict()["A"]) * AU_TO_ANG + ) + cell_B = ( + float(cell_length_pattern.match(line).groupdict()["B"]) * AU_TO_ANG + ) + cell_C = ( + float(cell_length_pattern.match(line).groupdict()["C"]) * AU_TO_ANG + ) + cell_flag += 1 if cell_angle_pattern.match(line): - cell_alpha = np.deg2rad(float(cell_angle_pattern.match(line).groupdict()['alpha'])) - cell_beta = np.deg2rad(float(cell_angle_pattern.match(line).groupdict()['beta'])) - cell_gamma = np.deg2rad(float(cell_angle_pattern.match(line).groupdict()['gamma'])) - cell_flag+=1 + cell_alpha = np.deg2rad( + float(cell_angle_pattern.match(line).groupdict()["alpha"]) + ) + cell_beta = np.deg2rad( + float(cell_angle_pattern.match(line).groupdict()["beta"]) + ) + cell_gamma = np.deg2rad( + float(cell_angle_pattern.match(line).groupdict()["gamma"]) + ) + cell_flag += 1 + if print_level_pattern.match(line): + print_level = print_level_pattern.match(line).groupdict()["print_level"] + print_level_flag += 1 + if cell_a_pattern.match(line): + cell_ax = float(cell_a_pattern.match(line).groupdict()["ax"]) + cell_ay = float(cell_a_pattern.match(line).groupdict()["ay"]) + cell_az = float(cell_a_pattern.match(line).groupdict()["az"]) + cell_flag += 1 + if cell_b_pattern.match(line): + cell_bx = float(cell_b_pattern.match(line).groupdict()["bx"]) + cell_by = float(cell_b_pattern.match(line).groupdict()["by"]) + cell_bz = float(cell_b_pattern.match(line).groupdict()["bz"]) + cell_flag += 1 + if cell_c_pattern.match(line): + cell_cx = float(cell_c_pattern.match(line).groupdict()["cx"]) + cell_cy = float(cell_c_pattern.match(line).groupdict()["cy"]) + cell_cz = float(cell_c_pattern.match(line).groupdict()["cz"]) + cell_flag += 1 + + if atomic_kinds_pattern.match(line): + akind = atomic_kinds_pattern.match(line).groupdict()["akind"] + atomic_kinds.append(akind) + if print_level_flag == 1: + self.print_level = print_level + if print_level == "LOW": + raise RuntimeError( + "please provide cp2k output with higher print level(at least MEDIUM)" + ) + if cell_flag == 2: - self.cell = cell_to_low_triangle(cell_A,cell_B,cell_C, - cell_alpha,cell_beta,cell_gamma) - # lx = cell_A - # xy = cell_B * np.cos(cell_gamma) - # xz = cell_C * np.cos(cell_beta) - # ly = cell_B* np.sin(cell_gamma) - # yz = (cell_B*cell_C*np.cos(cell_alpha)-xy*xz)/ly - # lz = np.sqrt(cell_C**2-xz**2-yz**2) - # self.cell = [[lx, 0 , 0], - # [xy, ly, 0 ], - # [xz, yz, lz]] + self.cell = cell_to_low_triangle( + cell_A, cell_B, cell_C, cell_alpha, cell_beta, cell_gamma + ) + elif cell_flag == 5: + self.cell = np.asarray( + [ + [cell_ax, cell_ay, cell_az], + [cell_bx, cell_by, cell_bz], + [cell_cx, cell_cy, cell_cz], + ] + ).astype("float64") + if atomic_kinds: + self.atomic_kinds = atomic_kinds + # print(self.atomic_kinds) + # lx = cell_A + # xy = cell_B * np.cos(cell_gamma) + # xz = cell_C * np.cos(cell_beta) + # ly = cell_B* np.sin(cell_gamma) + # yz = (cell_B*cell_C*np.cos(cell_alpha)-xy*xz)/ly + # lz = np.sqrt(cell_C**2-xz**2-yz**2) + # self.cell = [[lx, 0 , 0], + # [xy, ly, 0 ], + # [xz, yz, lz]] element_index = -1 element_dict = OrderedDict() - atom_types_list = [] + atom_types_idx_list = [] forces_list = [] for line in force_lines[3:]: line_list = line.split() - if element_dict.get(line_list[2]): - element_dict[line_list[2]][1]+=1 + # print(line_list) + if element_dict.get(line_list[1]): + element_dict[line_list[1]][1] += 1 else: - element_index +=1 - element_dict[line_list[2]]=[element_index,1] - atom_types_list.append(element_dict[line_list[2]][0]) - forces_list.append([float(line_list[3])*AU_TO_EV_EVERY_ANG, - float(line_list[4])*AU_TO_EV_EVERY_ANG, - float(line_list[5])*AU_TO_EV_EVERY_ANG]) - - atom_names=list(element_dict.keys()) - atom_numbs=[] - for ii in atom_names: + element_index += 1 + element_dict[line_list[1]] = [element_index, 1] + atom_types_idx_list.append(element_dict[line_list[1]][0]) + forces_list.append( + [ + float(line_list[3]) * AU_TO_EV_EVERY_ANG, + float(line_list[4]) * AU_TO_EV_EVERY_ANG, + float(line_list[5]) * AU_TO_EV_EVERY_ANG, + ] + ) + # print(atom_types_idx_list) + # atom_names=list(element_dict.keys()) + atom_names = self.atomic_kinds + atom_numbs = [] + + GPa = PressureConversion("eV/angstrom^3", "GPa").value() + if stress: + stress = np.array(stress) + stress = stress.astype("float64") + stress = stress[np.newaxis, :, :] + # stress to virial conversion, default unit in cp2k is GPa + # note the stress is virial = stress * volume + virial = stress * np.linalg.det(self.cell) / GPa + virial = virial.squeeze() + else: + virial = None + for ii in element_dict.keys(): atom_numbs.append(element_dict[ii][1]) - info_dict['atom_names'] = atom_names - info_dict['atom_numbs'] = atom_numbs - info_dict['atom_types'] = np.asarray(atom_types_list) - info_dict['cells'] = np.asarray([self.cell]).astype('float32') - info_dict['energies'] = np.asarray([energy]).astype('float32') - info_dict['forces'] = np.asarray([forces_list]).astype('float32') + # print(atom_numbs) + info_dict["atom_names"] = atom_names + info_dict["atom_numbs"] = atom_numbs + info_dict["atom_types"] = np.asarray(atom_types_idx_list) + info_dict["print_level"] = self.print_level + info_dict["cells"] = np.asarray([self.cell]).astype("float64") + info_dict["energies"] = np.asarray([energy]).astype("float64") + info_dict["forces"] = np.asarray([forces_list]).astype("float64") + if virial is not None: + info_dict["virials"] = np.asarray([virial]).astype("float64") return info_dict def handle_single_xyz_frame(self, lines): info_dict = {} - atom_num = int(lines[0].strip('\n').strip()) + atom_num = int(lines[0].strip("\n").strip()) if len(lines) != atom_num + 2: - raise RuntimeError("format error, atom_num=={}, {}!=atom_num+2".format(atom_num, len(lines))) - data_format_line = lines[1].strip('\n').strip()+str(' ') - prop_pattern = re.compile(r'(?P\w+)\s*=\s*(?P.*?)[, ]') + raise RuntimeError( + f"format error, atom_num=={atom_num}, {len(lines)}!=atom_num+2" + ) + data_format_line = lines[1].strip("\n").strip() + " " + prop_pattern = re.compile(r"(?P\w+)\s*=\s*(?P.*?)[, ]") prop_dict = dict(prop_pattern.findall(data_format_line)) - energy=0 - if prop_dict.get('E'): - energy = float(prop_dict.get('E')) * AU_TO_EV - # info_dict['energies'] = np.array([prop_dict['E']]).astype('float32') + energy = 0 + if prop_dict.get("E"): + energy = float(prop_dict.get("E")) * AU_TO_EV + # info_dict['energies'] = np.array([prop_dict['E']]).astype('float64') element_index = -1 element_dict = OrderedDict() @@ -185,110 +353,133 @@ def handle_single_xyz_frame(self, lines): for line in lines[2:]: line_list = line.split() if element_dict.get(line_list[0]): - element_dict[line_list[0]][1]+=1 + element_dict[line_list[0]][1] += 1 else: - element_index +=1 - element_dict[line_list[0]]=[element_index,1] + element_index += 1 + element_dict[line_list[0]] = [element_index, 1] atom_types_list.append(element_dict[line_list[0]][0]) # coords_list.append([float(line_list[1])*AU_TO_ANG, # float(line_list[2])*AU_TO_ANG, # float(line_list[3])*AU_TO_ANG]) - coords_list.append([float(line_list[1]), - float(line_list[2]), - float(line_list[3])]) - atom_names=list(element_dict.keys()) - atom_numbs=[] + coords_list.append( + [float(line_list[1]), float(line_list[2]), float(line_list[3])] + ) + atom_names = list(element_dict.keys()) + atom_numbs = [] for ii in atom_names: atom_numbs.append(element_dict[ii][1]) - info_dict['atom_names'] = atom_names - info_dict['atom_numbs'] = atom_numbs - info_dict['atom_types'] = np.asarray(atom_types_list) - info_dict['coords'] = np.asarray([coords_list]).astype('float32') - info_dict['energies'] = np.array([energy]).astype('float32') - info_dict['orig']=[0,0,0] + # info_dict['atom_names'] = atom_names + # info_dict['atom_numbs'] = atom_numbs + # info_dict['atom_types'] = np.asarray(atom_types_list) + info_dict["coords"] = np.asarray([coords_list]).astype("float64") + info_dict["energies"] = np.array([energy]).astype("float64") + info_dict["orig"] = np.zeros(3) return info_dict -#%% -def get_frames (fname) : +# %% + + +def get_frames(fname): coord_flag = False force_flag = False stress_flag = False - eV = 2.72113838565563E+01 # hatree to eV - angstrom = 5.29177208590000E-01 # Bohr to Angstrom - GPa = 160.21766208 # 1 eV/(Angstrom^3) = 160.21 GPa - fp = open(fname) + eV = EnergyConversion("hartree", "eV").value() + angstrom = LengthConversion("bohr", "angstrom").value() + GPa = PressureConversion("eV/angstrom^3", "GPa").value() + atom_symbol_idx_list = [] atom_symbol_list = [] cell = [] coord = [] force = [] stress = [] - cell_count = 0 - coord_count = 0 - for idx, ii in enumerate(fp) : - if ('CELL| Vector' in ii) and (cell_count < 3) : - cell.append(ii.split()[4:7]) - cell_count += 1 - if 'Atom Kind Element' in ii : - coord_flag = True - coord_idx = idx - coord_count += 1 - # get the coord block info - if coord_flag and (coord_count == 1): - if (idx > coord_idx + 1) : - if (ii == '\n') : - coord_flag = False - else : + + fp = open(fname) + # check if output is converged, if not, return sys = 0 + content = fp.read() + count = content.count("SCF run converged") + if count == 0: + fp.close() + return [], [], [], [], [], [], [], None + + # search duplicated header + fp.seek(0) + header_idx = [] + for idx, ii in enumerate(fp): + if "Multiplication driver" in ii: + header_idx.append(idx) + + # parse from last header + fp.seek(0) + for idx, ii in enumerate(fp): + if idx > header_idx[-1]: + if "CELL| Vector" in ii: + cell.append(ii.split()[4:7]) + if "Atomic kind:" in ii: + atom_symbol_list.append(ii.split()[3]) + + # beginning of coords block + if "Atom Kind Element" in ii or "Atom Kind Element" in ii: + coord_flag = True + # parse coords lines + elif coord_flag: + if ii == "\n": + coord_flag = len(coord) == 0 # skip empty line at the beginning + else: coord.append(ii.split()[4:7]) - atom_symbol_list.append(ii.split()[2]) - if 'ENERGY|' in ii : - energy = (ii.split()[8]) - if ' Atom Kind ' in ii : - force_flag = True - force_idx = idx - if force_flag : - if (idx > force_idx) : - if 'SUM OF ATOMIC FORCES' in ii : - force_flag = False - else : - force.append(ii.split()[3:6]) - # add reading stress tensor - if 'STRESS TENSOR [GPa' in ii : - stress_flag = True - stress_idx = idx - if stress_flag : - if (idx > stress_idx + 2): - if (ii == '\n') : - stress_flag = False - else : - stress.append(ii.split()[1:4]) + atom_symbol_idx_list.append(ii.split()[1]) + if "ENERGY|" in ii: + energy = ii.split()[8] + if " Atom Kind " in ii: + force_flag = True + force_idx = idx + if force_flag: + if idx > force_idx: + if "SUM OF ATOMIC FORCES" in ii: + force_flag = False + else: + force.append(ii.split()[3:6]) + # add reading stress tensor + if "STRESS TENSOR [GPa" in ii: + stress_flag = True + stress_idx = idx + if stress_flag: + if idx > stress_idx + 2: + if ii == "\n": + stress_flag = False + else: + stress.append(ii.split()[1:4]) fp.close() - assert(coord), "cannot find coords" - assert(energy), "cannot find energies" - assert(force), "cannot find forces" + assert coord, "cannot find coords" + assert energy, "cannot find energies" + assert force, "cannot find forces" - #conver to float array and add extra dimension for nframes + # conver to float array and add extra dimension for nframes cell = np.array(cell) - cell = cell.astype(np.float) + cell = cell.astype("float64") cell = cell[np.newaxis, :, :] coord = np.array(coord) - coord = coord.astype(np.float) + coord = coord.astype("float64") coord = coord[np.newaxis, :, :] + atom_symbol_idx_list = np.array(atom_symbol_idx_list) + atom_symbol_idx_list = atom_symbol_idx_list.astype(int) + atom_symbol_idx_list = atom_symbol_idx_list - 1 atom_symbol_list = np.array(atom_symbol_list) + atom_symbol_list = atom_symbol_list[atom_symbol_idx_list] force = np.array(force) - force = force.astype(np.float) + force = force.astype("float64") force = force[np.newaxis, :, :] # virial is not necessary if stress: stress = np.array(stress) - stress = stress.astype(np.float) + stress = stress.astype("float64") stress = stress[np.newaxis, :, :] # stress to virial conversion, default unit in cp2k is GPa # note the stress is virial = stress * volume - virial = stress * np.linalg.det(cell[0])/GPa + virial = stress * np.linalg.det(cell[0]) / GPa else: virial = None @@ -296,19 +487,17 @@ def get_frames (fname) : force = force * eV / angstrom # energy unit conversion, default unit in cp2k is hartree energy = float(energy) * eV - energy = np.array(energy) + energy = np.array(energy).astype("float64") energy = energy[np.newaxis] - - tmp_names, symbol_idx = np.unique(atom_symbol_list, return_index=True) atom_types = [] atom_numbs = [] - #preserve the atom_name order - atom_names = atom_symbol_list[np.sort(symbol_idx)] + # preserve the atom_name order + atom_names = atom_symbol_list[np.sort(symbol_idx, kind="stable")] for jj in atom_symbol_list: for idx, ii in enumerate(atom_names): - if (jj == ii) : + if jj == ii: atom_types.append(idx) for idx in range(len(atom_names)): atom_numbs.append(atom_types.count(idx)) @@ -318,6 +507,4 @@ def get_frames (fname) : return list(atom_names), atom_numbs, atom_types, cell, coord, energy, force, virial - - # %% diff --git a/dpdata/data_type.py b/dpdata/data_type.py new file mode 100644 index 000000000..c689e99b9 --- /dev/null +++ b/dpdata/data_type.py @@ -0,0 +1,198 @@ +from __future__ import annotations + +from enum import Enum, unique +from typing import TYPE_CHECKING + +import numpy as np + +from dpdata.plugin import Plugin + +if TYPE_CHECKING: + from dpdata.system import System + + +@unique +class Axis(Enum): + """Data axis.""" + + NFRAMES = "nframes" + NATOMS = "natoms" + NTYPES = "ntypes" + NBONDS = "nbonds" + + +class AnyInt(int): + """AnyInt equals to any other integer.""" + + def __eq__(self, other): + return True + + +class DataError(Exception): + """Data is not correct.""" + + +class DataType: + """DataType represents a type of data, like coordinates, energies, etc. + + Parameters + ---------- + name : str + name of data + dtype : type or tuple[type] + data type, e.g. np.ndarray + shape : tuple[int], optional + shape of data. Used when data is list or np.ndarray. Use Axis to + represents numbers + required : bool, default=True + whether this data is required + deepmd_name : str, optional + DeePMD-kit data type name. When not given, it is the same as `name`. + """ + + def __init__( + self, + name: str, + dtype: type, + shape: tuple[int | Axis, ...] | None = None, + required: bool = True, + deepmd_name: str | None = None, + ) -> None: + self.name = name + self.dtype = dtype + self.shape = shape + self.required = required + self.deepmd_name = name if deepmd_name is None else deepmd_name + + def __eq__(self, other) -> bool: + """Check if two DataType instances are equal. + + Parameters + ---------- + other : object + object to compare with + + Returns + ------- + bool + True if equal, False otherwise + """ + if not isinstance(other, DataType): + return False + return ( + self.name == other.name + and self.dtype == other.dtype + and self.shape == other.shape + and self.required == other.required + and self.deepmd_name == other.deepmd_name + ) + + def __repr__(self) -> str: + """Return string representation of DataType. + + Returns + ------- + str + string representation + """ + return ( + f"DataType(name='{self.name}', dtype={self.dtype.__name__}, " + f"shape={self.shape}, required={self.required}, " + f"deepmd_name='{self.deepmd_name}')" + ) + + def real_shape(self, system: System) -> tuple[int]: + """Returns expected real shape of a system.""" + assert self.shape is not None + shape = [] + for ii in self.shape: + if ii is Axis.NFRAMES: + shape.append(system.get_nframes()) + elif ii is Axis.NTYPES: + shape.append(system.get_ntypes()) + elif ii is Axis.NATOMS: + shape.append(system.get_natoms()) + elif ii is Axis.NBONDS: + # BondOrderSystem + shape.append(system.get_nbonds()) # type: ignore + elif ii == -1: + shape.append(AnyInt(-1)) + elif isinstance(ii, int): + shape.append(ii) + else: + raise RuntimeError("Shape is not an int!") + return tuple(shape) + + def check(self, system: System): + """Check if a system has correct data of this type. + + Parameters + ---------- + system : System + checked system + + Raises + ------ + DataError + type or shape of data is not correct + """ + # check if exists + if self.name in system.data: + data = system.data[self.name] + # check dtype + # allow list for empty np.ndarray + if isinstance(data, list) and not len(data): + pass + elif not isinstance(data, self.dtype): + raise DataError( + f"Type of {self.name} is {type(data).__name__}, but expected {self.dtype.__name__}" + ) + # check shape + if self.shape is not None: + shape = self.real_shape(system) + # skip checking empty list of np.ndarray + if isinstance(data, np.ndarray): + if data.size and shape != data.shape: + raise DataError( + f"Shape of {self.name} is {data.shape}, but expected {shape}" + ) + elif isinstance(data, list): + if len(shape) and shape[0] != len(data): + raise DataError( + "Length of %s is %d, but expected %d" # noqa: UP031 + % (self.name, len(data), shape[0]) + ) + else: + raise RuntimeError("Unsupported type to check shape") + elif self.required: + raise DataError(f"{self.name} not found in data") + + +__system_data_type_plugin = Plugin() +__labeled_system_data_type_plugin = Plugin() + + +def register_data_type(data_type: DataType, labeled: bool): + """Register a data type. + + Parameters + ---------- + data_type : DataType + data type to be registered + labeled : bool + whether this data type is for LabeledSystem + """ + plugin = __labeled_system_data_type_plugin if labeled else __system_data_type_plugin + plugin.register(data_type.name)(data_type) + + +def get_data_types(labeled: bool): + """Get all registered data types. + + Parameters + ---------- + labeled : bool + whether this data type is for LabeledSystem + """ + plugin = __labeled_system_data_type_plugin if labeled else __system_data_type_plugin + return tuple(plugin.plugins.values()) diff --git a/dpdata/deepmd/comp.py b/dpdata/deepmd/comp.py index 449da62e6..410d789e1 100644 --- a/dpdata/deepmd/comp.py +++ b/dpdata/deepmd/comp.py @@ -1,114 +1,162 @@ -import os,glob,shutil +from __future__ import annotations + +import glob +import os +import shutil +import warnings + import numpy as np + +import dpdata +from dpdata.utils import open_file + from .raw import load_type -def _cond_load_data(fname) : + +def _cond_load_data(fname): tmp = None - if os.path.isfile(fname) : + if os.path.isfile(fname): tmp = np.load(fname) return tmp -def _load_set(folder) : - cells = np.load(os.path.join(folder, 'box.npy')) - coords = np.load(os.path.join(folder, 'coord.npy')) - eners = _cond_load_data(os.path.join(folder, 'energy.npy')) - forces = _cond_load_data(os.path.join(folder, 'force.npy')) - virs = _cond_load_data(os.path.join(folder, 'virial.npy')) - return cells, coords, eners, forces, virs -def to_system_data(folder, - type_map = None, - labels = True) : +def _load_set(folder, nopbc: bool): + coords = np.load(os.path.join(folder, "coord.npy")) + if nopbc: + cells = np.zeros((coords.shape[0], 3, 3)) + else: + cells = np.load(os.path.join(folder, "box.npy")) + return cells, coords + + +def to_system_data(folder, type_map=None, labels=True): # data is empty - data = load_type(folder, type_map = type_map) - data['orig'] = np.zeros([3]) - sets = sorted(glob.glob(os.path.join(folder, 'set.*'))) + data = load_type(folder, type_map=type_map) + data["orig"] = np.zeros([3]) + if os.path.isfile(os.path.join(folder, "nopbc")): + data["nopbc"] = True + sets = sorted(glob.glob(os.path.join(folder, "set.*"))) all_cells = [] all_coords = [] - all_eners = [] - all_forces = [] - all_virs = [] - for ii in sets : - cells, coords, eners, forces, virs = _load_set(ii) - nframes = np.reshape(cells, [-1,3,3]).shape[0] - all_cells.append(np.reshape(cells, [nframes,3,3])) - all_coords.append(np.reshape(coords, [nframes,-1,3])) - if eners is not None: - eners = np.reshape(eners, [nframes]) - if labels: - if eners is not None and eners.size > 0: - all_eners.append(np.reshape(eners, [nframes])) - if forces is not None and forces.size > 0: - all_forces.append(np.reshape(forces, [nframes,-1,3])) - if virs is not None and virs.size > 0: - all_virs.append(np.reshape(virs, [nframes,3,3])) - data['cells'] = np.concatenate(all_cells, axis = 0) - data['coords'] = np.concatenate(all_coords, axis = 0) - if len(all_eners) > 0 : - data['energies'] = np.concatenate(all_eners, axis = 0) - if len(all_forces) > 0 : - data['forces'] = np.concatenate(all_forces, axis = 0) - if len(all_virs) > 0: - data['virials'] = np.concatenate(all_virs, axis = 0) - if os.path.isfile(os.path.join(folder, "nopbc")): - data['nopbc'] = True + for ii in sets: + cells, coords = _load_set(ii, data.get("nopbc", False)) + nframes = np.reshape(cells, [-1, 3, 3]).shape[0] + all_cells.append(np.reshape(cells, [nframes, 3, 3])) + all_coords.append(np.reshape(coords, [nframes, -1, 3])) + data["cells"] = np.concatenate(all_cells, axis=0) + data["coords"] = np.concatenate(all_coords, axis=0) + # allow custom dtypes + if labels: + dtypes = dpdata.system.LabeledSystem.DTYPES + else: + dtypes = dpdata.system.System.DTYPES + + for dtype in dtypes: + if dtype.name in ( + "atom_numbs", + "atom_names", + "atom_types", + "orig", + "cells", + "coords", + "real_atom_names", + "nopbc", + ): + # skip as these data contains specific rules + continue + if not (len(dtype.shape) and dtype.shape[0] == dpdata.system.Axis.NFRAMES): + warnings.warn( + f"Shape of {dtype.name} is not (nframes, ...), but {dtype.shape}. This type of data will not converted from deepmd/npy format." + ) + continue + natoms = data["atom_types"].shape[0] + shape = [ + natoms if xx == dpdata.system.Axis.NATOMS else xx for xx in dtype.shape[1:] + ] + all_data = [] + for ii in sets: + tmp = _cond_load_data(os.path.join(ii, dtype.deepmd_name + ".npy")) + if tmp is not None: + all_data.append(np.reshape(tmp, [tmp.shape[0], *shape])) + if len(all_data) > 0: + data[dtype.name] = np.concatenate(all_data, axis=0) return data -def dump(folder, - data, - set_size = 5000, - comp_prec = np.float32, - remove_sets = True) : - os.makedirs(folder, exist_ok = True) - sets = sorted(glob.glob(os.path.join(folder, 'set.*'))) +def dump(folder, data, set_size=5000, comp_prec=np.float32, remove_sets=True): + os.makedirs(folder, exist_ok=True) + sets = sorted(glob.glob(os.path.join(folder, "set.*"))) if len(sets) > 0: - if remove_sets : - for ii in sets : + if remove_sets: + for ii in sets: shutil.rmtree(ii) - else : - raise RuntimeError('found ' + str(sets) + ' in ' + folder + 'not a clean deepmd raw dir. please firstly clean set.* then try compress') - # dump raw - np.savetxt(os.path.join(folder, 'type.raw'), data['atom_types'], fmt = '%d') - np.savetxt(os.path.join(folder, 'type_map.raw'), data['atom_names'], fmt = '%s') + else: + raise RuntimeError( + "found " + + str(sets) + + " in " + + folder + + "not a clean deepmd raw dir. please firstly clean set.* then try compress" + ) + # dump raw + np.savetxt(os.path.join(folder, "type.raw"), data["atom_types"], fmt="%d") + np.savetxt(os.path.join(folder, "type_map.raw"), data["atom_names"], fmt="%s") + # BondOrder System + if "bonds" in data: + np.savetxt( + os.path.join(folder, "bonds.raw"), + data["bonds"], + header="begin_atom, end_atom, bond_order", + ) + if "formal_charges" in data: + np.savetxt(os.path.join(folder, "formal_charges.raw"), data["formal_charges"]) # reshape frame properties and convert prec - nframes = data['cells'].shape[0] - cells = np.reshape(data['cells'], [nframes, 9]).astype(comp_prec) - coords = np.reshape(data['coords'], [nframes, -1]).astype(comp_prec) - eners = None - forces = None - virials = None - if 'energies' in data: - eners = np.reshape(data['energies'], [nframes ]).astype(comp_prec) - if 'forces' in data: - forces = np.reshape(data['forces'], [nframes, -1]).astype(comp_prec) - if 'virials' in data : - virials = np.reshape(data['virials'], [nframes, 9]).astype(comp_prec) - if 'atom_pref' in data: - atom_pref = np.reshape(data['atom_pref'], [nframes, -1]).astype(comp_prec) + nframes = data["cells"].shape[0] # dump frame properties: cell, coord, energy, force and virial nsets = nframes // set_size - if set_size * nsets < nframes : + if set_size * nsets < nframes: nsets += 1 - for ii in range(nsets) : + for ii in range(nsets): set_stt = ii * set_size - set_end = (ii+1) * set_size - set_folder = os.path.join(folder, 'set.%03d' % ii) + set_end = (ii + 1) * set_size + set_folder = os.path.join(folder, "set.%03d" % ii) # noqa: UP031 os.makedirs(set_folder) - np.save(os.path.join(set_folder, 'box'), cells [set_stt:set_end]) - np.save(os.path.join(set_folder, 'coord'), coords [set_stt:set_end]) - if eners is not None: - np.save(os.path.join(set_folder, 'energy'), eners [set_stt:set_end]) - if forces is not None: - np.save(os.path.join(set_folder, 'force'), forces [set_stt:set_end]) - if virials is not None: - np.save(os.path.join(set_folder, 'virial'), virials[set_stt:set_end]) - if 'atom_pref' in data: - np.save(os.path.join(set_folder, "atom_pref"), atom_pref[set_stt:set_end]) try: os.remove(os.path.join(folder, "nopbc")) except OSError: pass if data.get("nopbc", False): - os.mknod(os.path.join(folder, "nopbc")) - + with open_file(os.path.join(folder, "nopbc"), "w") as fw_nopbc: + pass + # allow custom dtypes + labels = "energies" in data + if labels: + dtypes = dpdata.system.LabeledSystem.DTYPES + else: + dtypes = dpdata.system.System.DTYPES + for dtype in dtypes: + if dtype.name in ( + "atom_numbs", + "atom_names", + "atom_types", + "orig", + "real_atom_names", + "nopbc", + ): + # skip as these data contains specific rules + continue + if dtype.name not in data: + continue + if not (len(dtype.shape) and dtype.shape[0] == dpdata.system.Axis.NFRAMES): + warnings.warn( + f"Shape of {dtype.name} is not (nframes, ...), but {dtype.shape}. This type of data will not converted to deepmd/npy format." + ) + continue + ddata = np.reshape(data[dtype.name], [nframes, -1]) + if np.issubdtype(ddata.dtype, np.floating): + ddata = ddata.astype(comp_prec) + for ii in range(nsets): + set_stt = ii * set_size + set_end = (ii + 1) * set_size + set_folder = os.path.join(folder, "set.%03d" % ii) # noqa: UP031 + np.save(os.path.join(set_folder, dtype.deepmd_name), ddata[set_stt:set_end]) diff --git a/dpdata/deepmd/hdf5.py b/dpdata/deepmd/hdf5.py new file mode 100644 index 000000000..c2b3bd424 --- /dev/null +++ b/dpdata/deepmd/hdf5.py @@ -0,0 +1,228 @@ +"""Utils for deepmd/hdf5 format.""" + +from __future__ import annotations + +import warnings +from typing import TYPE_CHECKING + +import numpy as np + +import dpdata + +if TYPE_CHECKING: + import h5py + +__all__ = ["to_system_data", "dump"] + + +def to_system_data( + f: h5py.File | h5py.Group, + folder: str, + type_map: list | None = None, + labels: bool = True, +): + """Load a HDF5 file. + + Parameters + ---------- + f : h5py.File or h5py.Group + HDF5 file or group object + folder : str + path in the HDF5 file + type_map : list + type map + labels : bool + labels + """ + from wcmatch.glob import globfilter + + g = f[folder] if folder else f + + data = {} + # ignore empty files or groups + if "type.raw" not in g.keys(): + return data + data["atom_types"] = g["type.raw"][:] + ntypes = np.max(data["atom_types"]) + 1 + natoms = data["atom_types"].size + data["atom_numbs"] = [] + for ii in range(ntypes): + data["atom_numbs"].append(np.count_nonzero(data["atom_types"] == ii)) + data["atom_names"] = [] + # if find type_map.raw, use it + if "type_map.raw" in g.keys(): + my_type_map = list(np.char.decode(g["type_map.raw"][:])) + # else try to use arg type_map + elif type_map is not None: + my_type_map = type_map + # in the last case, make artificial atom names + else: + my_type_map = [] + for ii in range(ntypes): + my_type_map.append("Type_%d" % ii) # noqa: UP031 + assert len(my_type_map) >= len(data["atom_numbs"]) + for ii in range(len(data["atom_numbs"])): + data["atom_names"].append(my_type_map[ii]) + + data["orig"] = np.zeros([3]) + if "nopbc" in g.keys(): + data["nopbc"] = True + sets = globfilter(g.keys(), "set.*") + + data_types = {} + # allow custom dtypes + if labels: + dtypes = dpdata.system.LabeledSystem.DTYPES + else: + dtypes = dpdata.system.System.DTYPES + for dtype in dtypes: + if dtype.name in ( + "atom_numbs", + "atom_names", + "atom_types", + "orig", + "real_atom_types", + "real_atom_names", + "nopbc", + ): + # skip as these data contains specific rules + continue + if not (len(dtype.shape) and dtype.shape[0] == dpdata.system.Axis.NFRAMES): + warnings.warn( + f"Shape of {dtype.name} is not (nframes, ...), but {dtype.shape}. This type of data will not converted from deepmd/hdf5 format." + ) + continue + shape = [ + natoms if xx == dpdata.system.Axis.NATOMS else xx for xx in dtype.shape[1:] + ] + + data_types[dtype.name] = { + "fn": dtype.deepmd_name, + "shape": shape, + "required": dtype.required + and not (dtype.name == "cells" and data.get("nopbc", False)), + } + + for dt, prop in data_types.items(): + all_data = [] + + for ii in sets: + set = g[ii] + fn = "{}.npy".format(prop["fn"]) + if fn in set.keys(): + dd = set[fn][:] + nframes = dd.shape[0] + all_data.append(np.reshape(dd, (nframes, *prop["shape"]))) + elif prop["required"]: + raise RuntimeError(f"{folder}/{ii}/{fn} not found") + + if len(all_data) > 0: + data[dt] = np.concatenate(all_data, axis=0) + if "cells" not in data: + nframes = data["coords"].shape[0] + data["cells"] = np.zeros((nframes, 3, 3)) + return data + + +def dump( + f: h5py.File | h5py.Group, + folder: str, + data: dict, + set_size=5000, + comp_prec=np.float32, +) -> None: + """Dump data to a HDF5 file. + + Parameters + ---------- + f : h5py.File or h5py.Group + HDF5 file or group object + folder : str + path in the HDF5 file + data : dict + System or LabeledSystem data + set_size : int, default: 5000 + size of a set + comp_prec : np.dtype, default: np.float32 + precision of data + """ + # if folder is None, use the root of the file + if folder: + if folder in f: + del f[folder] + g = f.create_group(folder) + else: + g = f + # ignore empty systems + if not len(data["coords"]): + return + # dump raw (array in fact) + g.create_dataset("type.raw", data=data["atom_types"]) + g.create_dataset("type_map.raw", data=np.array(data["atom_names"], dtype="S")) + # BondOrder System + if "bonds" in data: + g.create_dataset("bonds.raw", data=data["bonds"]) + if "formal_charges" in data: + g.create_dataset("formal_charges.raw", data=data["formal_charges"]) + # reshape frame properties and convert prec + nframes = data["cells"].shape[0] + + nopbc = data.get("nopbc", False) + reshaped_data = {} + + data_types = {} + + labels = "energies" in data + if labels: + dtypes = dpdata.system.LabeledSystem.DTYPES + else: + dtypes = dpdata.system.System.DTYPES + # allow custom dtypes + for dtype in dtypes: + if dtype.name in ( + "atom_numbs", + "atom_names", + "atom_types", + "orig", + "real_atom_types", + "real_atom_names", + "nopbc", + ): + # skip as these data contains specific rules + continue + if not (len(dtype.shape) and dtype.shape[0] == dpdata.system.Axis.NFRAMES): + warnings.warn( + f"Shape of {dtype.name} is not (nframes, ...), but {dtype.shape}. This type of data will not converted to deepmd/hdf5 format." + ) + continue + + data_types[dtype.name] = { + "fn": dtype.deepmd_name, + "shape": (nframes, -1), + "dump": not (dtype.name == "cells" and nopbc), + } + + for dt, prop in data_types.items(): + if dt in data: + if prop["dump"]: + ddata = np.reshape(data[dt], prop["shape"]) + if np.issubdtype(ddata.dtype, np.floating): + ddata = ddata.astype(comp_prec) + reshaped_data[dt] = ddata + + # dump frame properties: cell, coord, energy, force and virial + nsets = nframes // set_size + if set_size * nsets < nframes: + nsets += 1 + for ii in range(nsets): + set_stt = ii * set_size + set_end = (ii + 1) * set_size + set_folder = g.create_group("set.%03d" % ii) # noqa: UP031 + for dt, prop in data_types.items(): + if dt in reshaped_data: + set_folder.create_dataset( + "{}.npy".format(prop["fn"]), data=reshaped_data[dt][set_stt:set_end] + ) + + if nopbc: + g.create_dataset("nopbc", data=True) diff --git a/dpdata/deepmd/mixed.py b/dpdata/deepmd/mixed.py new file mode 100644 index 000000000..38e8b386b --- /dev/null +++ b/dpdata/deepmd/mixed.py @@ -0,0 +1,157 @@ +from __future__ import annotations + +import copy + +import numpy as np + +import dpdata + +from .comp import dump as comp_dump +from .comp import to_system_data as comp_to_system_data + + +def to_system_data(folder, type_map=None, labels=True): + data = comp_to_system_data(folder, type_map, labels) + # data is empty + old_type_map = data["atom_names"].copy() + if type_map is not None: + assert isinstance(type_map, list) + missing_type = [i for i in old_type_map if i not in type_map] + assert not missing_type, ( + f"These types are missing in selected type_map: {missing_type} !" + ) + index_map = np.array([type_map.index(i) for i in old_type_map]) + data["atom_names"] = type_map.copy() + else: + index_map = None + all_real_atom_types_concat = data.pop("real_atom_types").astype(int) + if index_map is not None: + all_real_atom_types_concat = index_map[all_real_atom_types_concat] + all_cells_concat = data["cells"] + all_coords_concat = data["coords"] + + # handle custom registered data types + if labels: + dtypes = dpdata.system.LabeledSystem.DTYPES + else: + dtypes = dpdata.system.System.DTYPES + reserved = { + "atom_numbs", + "atom_names", + "atom_types", + "real_atom_names", + "real_atom_types", + "cells", + "coords", + "orig", + "nopbc", + } + extra_data = {} + for dtype in dtypes: + name = dtype.name + if name in reserved: + continue + if not (len(dtype.shape) and dtype.shape[0] == dpdata.system.Axis.NFRAMES): + continue + if name in data: + extra_data[name] = data.pop(name) + + data_list = [] + while True: + if all_real_atom_types_concat.size == 0: + break + temp_atom_numbs = [ + np.count_nonzero(all_real_atom_types_concat[0] == i) + for i in range(len(data["atom_names"])) + ] + # temp_formula = formula(data['atom_names'], temp_atom_numbs) + temp_idx = np.arange(all_real_atom_types_concat.shape[0])[ + (all_real_atom_types_concat == all_real_atom_types_concat[0]).all(-1) + ] + rest_idx = np.arange(all_real_atom_types_concat.shape[0])[ + (all_real_atom_types_concat != all_real_atom_types_concat[0]).any(-1) + ] + temp_data = data.copy() + temp_data["atom_names"] = data["atom_names"].copy() + temp_data["atom_numbs"] = temp_atom_numbs + temp_data["atom_types"] = all_real_atom_types_concat[0] + all_real_atom_types_concat = all_real_atom_types_concat[rest_idx] + temp_data["cells"] = all_cells_concat[temp_idx] + all_cells_concat = all_cells_concat[rest_idx] + temp_data["coords"] = all_coords_concat[temp_idx] + all_coords_concat = all_coords_concat[rest_idx] + + for name in extra_data: + all_dtype_concat = extra_data[name] + temp_data[name] = all_dtype_concat[temp_idx] + extra_data[name] = all_dtype_concat[rest_idx] + + data_list.append(temp_data) + return data_list + + +def dump(folder, data, set_size=2000, comp_prec=np.float32, remove_sets=True): + # if not converted to mixed + if "real_atom_types" not in data: + from dpdata import LabeledSystem, System + + # not change the original content + data = copy.deepcopy(data) + + if "energies" in data: + temp_sys = LabeledSystem(data=data) + else: + temp_sys = System(data=data) + temp_sys.convert_to_mixed_type() + + data = data.copy() + data["atom_names"] = data.pop("real_atom_names") + comp_dump(folder, data, set_size, comp_prec, remove_sets) + + +def mix_system(*system, type_map, **kwargs): + """Mix the systems into mixed_type ones according to the unified given type_map. + + Parameters + ---------- + *system : System + The systems to mix + type_map : list of str + Maps atom type to name + **kwargs : dict + Other parameters + + Returns + ------- + mixed_systems: dict + dict of mixed system with key 'atom_numbs' + """ + mixed_systems = {} + temp_systems = {} + atom_numbs_frame_index = {} # index of frames in cur sys + for sys in system: + tmp_sys = sys.copy() + natom = tmp_sys.get_natoms() + tmp_sys.convert_to_mixed_type(type_map=type_map) + if str(natom) not in atom_numbs_frame_index: + atom_numbs_frame_index[str(natom)] = 0 + atom_numbs_frame_index[str(natom)] += tmp_sys.get_nframes() + if str(natom) not in temp_systems or not temp_systems[str(natom)]: + temp_systems[str(natom)] = tmp_sys + else: + temp_systems[str(natom)].append(tmp_sys) + for natom in temp_systems: + if atom_numbs_frame_index[natom] > 0: + sys_name = f"{natom}" + mixed_systems[sys_name] = temp_systems[natom] + return mixed_systems + + +def split_system(sys, split_num=10000): + rest = sys.get_nframes() - split_num + if rest <= 0: + return sys, None, 0 + else: + split_sys = sys.sub_system(range(split_num)) + rest_sys = sys.sub_system(range(split_num, sys.get_nframes())) + return split_sys, rest_sys, rest diff --git a/dpdata/deepmd/raw.py b/dpdata/deepmd/raw.py index 039b3b787..50dc5afd3 100644 --- a/dpdata/deepmd/raw.py +++ b/dpdata/deepmd/raw.py @@ -1,78 +1,140 @@ +from __future__ import annotations + import os +import warnings + import numpy as np -def load_type(folder, type_map = None) : +import dpdata +from dpdata.utils import open_file + + +def load_type(folder, type_map=None): data = {} - data['atom_types'] \ - = np.loadtxt(os.path.join(folder, 'type.raw'), ndmin=1).astype(int) - ntypes = np.max(data['atom_types']) + 1 - data['atom_numbs'] = [] - for ii in range (ntypes) : - data['atom_numbs'].append(np.count_nonzero(data['atom_types'] == ii)) - data['atom_names'] = [] + data["atom_types"] = np.loadtxt(os.path.join(folder, "type.raw"), ndmin=1).astype( + int + ) + ntypes = np.max(data["atom_types"]) + 1 + data["atom_names"] = [] # if find type_map.raw, use it - if os.path.isfile(os.path.join(folder, 'type_map.raw')) : - with open(os.path.join(folder, 'type_map.raw')) as fp: + if os.path.isfile(os.path.join(folder, "type_map.raw")): + with open_file(os.path.join(folder, "type_map.raw")) as fp: my_type_map = fp.read().split() - # else try to use arg type_map + # else try to use arg type_map elif type_map is not None: my_type_map = type_map # in the last case, make artificial atom names else: my_type_map = [] - for ii in range(ntypes) : - my_type_map.append('Type_%d' % ii) - assert(len(my_type_map) >= len(data['atom_numbs'])) - for ii in range(len(data['atom_numbs'])) : - data['atom_names'].append(my_type_map[ii]) + for ii in range(ntypes): + my_type_map.append("Type_%d" % ii) # noqa: UP031 + data["atom_names"] = my_type_map + data["atom_numbs"] = [] + for ii, _ in enumerate(data["atom_names"]): + data["atom_numbs"].append(np.count_nonzero(data["atom_types"] == ii)) return data -def to_system_data(folder, type_map = None, labels = True) : - if os.path.isdir(folder) : - data = load_type(folder, type_map = type_map) - data['orig'] = np.zeros([3]) - data['cells'] = np.loadtxt(os.path.join(folder, 'box.raw')) - data['coords'] = np.loadtxt(os.path.join(folder, 'coord.raw')) - data['cells'] = np.reshape(data['cells'], [-1, 3, 3]) - nframes = data['cells'].shape[0] - data['cells'] = np.reshape(data['cells'], [nframes, 3, 3]) - data['coords'] = np.reshape(data['coords'], [nframes, -1, 3]) - if labels : - if os.path.exists(os.path.join(folder, 'energy.raw')) : - data['energies'] = np.loadtxt(os.path.join(folder, 'energy.raw')) - data['energies'] = np.reshape(data['energies'], [nframes]) - if os.path.exists(os.path.join(folder, 'force.raw')) : - data['forces'] = np.loadtxt(os.path.join(folder, 'force.raw')) - data['forces'] = np.reshape(data['forces'], [nframes, -1, 3]) - if os.path.exists(os.path.join(folder, 'virial.raw')) : - data['virials'] = np.loadtxt(os.path.join(folder, 'virial.raw')) - data['virials'] = np.reshape(data['virials'], [nframes, 3, 3]) +def to_system_data(folder, type_map=None, labels=True): + if os.path.isdir(folder): + data = load_type(folder, type_map=type_map) + data["orig"] = np.zeros([3]) + data["coords"] = np.loadtxt(os.path.join(folder, "coord.raw"), ndmin=2) + nframes = data["coords"].shape[0] if os.path.isfile(os.path.join(folder, "nopbc")): - data['nopbc'] = True + data["nopbc"] = True + data["cells"] = np.zeros((nframes, 3, 3)) + else: + data["cells"] = np.loadtxt(os.path.join(folder, "box.raw"), ndmin=2) + data["cells"] = np.reshape(data["cells"], [nframes, 3, 3]) + data["coords"] = np.reshape(data["coords"], [nframes, -1, 3]) + if os.path.isfile(os.path.join(folder, "nopbc")): + data["nopbc"] = True + # allow custom dtypes + if labels: + dtypes = dpdata.system.LabeledSystem.DTYPES + else: + dtypes = dpdata.system.System.DTYPES + for dtype in dtypes: + if dtype.name in ( + "atom_numbs", + "atom_names", + "atom_types", + "orig", + "cells", + "coords", + "real_atom_types", + "real_atom_names", + "nopbc", + ): + # skip as these data contains specific rules + continue + if not (len(dtype.shape) and dtype.shape[0] == dpdata.system.Axis.NFRAMES): + warnings.warn( + f"Shape of {dtype.name} is not (nframes, ...), but {dtype.shape}. This type of data will not converted from deepmd/raw format." + ) + continue + natoms = data["atom_types"].shape[0] + shape = [ + natoms if xx == dpdata.system.Axis.NATOMS else xx + for xx in dtype.shape[1:] + ] + if os.path.exists(os.path.join(folder, f"{dtype.deepmd_name}.raw")): + data[dtype.name] = np.reshape( + np.loadtxt(os.path.join(folder, f"{dtype.deepmd_name}.raw")), + [nframes, *shape], + ) return data - else : - raise RuntimeError('not dir ' + folder) + else: + raise RuntimeError("not dir " + folder) -def dump (folder, data) : - os.makedirs(folder, exist_ok = True) - nframes = data['cells'].shape[0] - np.savetxt(os.path.join(folder, 'type.raw'), data['atom_types'], fmt = '%d') - np.savetxt(os.path.join(folder, 'type_map.raw'), data['atom_names'], fmt = '%s') - np.savetxt(os.path.join(folder, 'box.raw'), np.reshape(data['cells'], [nframes, 9])) - np.savetxt(os.path.join(folder, 'coord.raw'), np.reshape(data['coords'], [nframes, -1])) - if 'energies' in data : - np.savetxt(os.path.join(folder, 'energy.raw'), np.reshape(data['energies'], [nframes, 1])) - if 'forces' in data : - np.savetxt(os.path.join(folder, 'force.raw'), np.reshape(data['forces'], [nframes, -1])) - if 'virials' in data : - np.savetxt(os.path.join(folder, 'virial.raw'), np.reshape(data['virials'], [nframes, 9])) +def dump(folder, data): + os.makedirs(folder, exist_ok=True) + nframes = data["cells"].shape[0] + np.savetxt(os.path.join(folder, "type.raw"), data["atom_types"], fmt="%d") + np.savetxt(os.path.join(folder, "type_map.raw"), data["atom_names"], fmt="%s") + # BondOrder System + if "bonds" in data: + np.savetxt( + os.path.join(folder, "bonds.raw"), + data["bonds"], + header="begin_atom, end_atom, bond_order", + ) + if "formal_charges" in data: + np.savetxt(os.path.join(folder, "formal_charges.raw"), data["formal_charges"]) try: os.remove(os.path.join(folder, "nopbc")) except OSError: pass if data.get("nopbc", False): - os.mknod(os.path.join(folder, "nopbc")) - + with open_file(os.path.join(folder, "nopbc"), "w") as fw_nopbc: + pass + # allow custom dtypes + labels = "energies" in data + if labels: + dtypes = dpdata.system.LabeledSystem.DTYPES + else: + dtypes = dpdata.system.System.DTYPES + for dtype in dtypes: + if dtype.name in ( + "atom_numbs", + "atom_names", + "atom_types", + "orig", + "real_atom_types", + "real_atom_names", + "nopbc", + ): + # skip as these data contains specific rules + continue + if dtype.name not in data: + continue + if not (len(dtype.shape) and dtype.shape[0] == dpdata.system.Axis.NFRAMES): + warnings.warn( + f"Shape of {dtype.name} is not (nframes, ...), but {dtype.shape}. This type of data will not converted to deepmd/raw format." + ) + continue + ddata = np.reshape(data[dtype.name], [nframes, -1]) + np.savetxt(os.path.join(folder, f"{dtype.deepmd_name}.raw"), ddata) diff --git a/dpdata/dftbplus/__init__.py b/dpdata/dftbplus/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/dpdata/dftbplus/output.py b/dpdata/dftbplus/output.py new file mode 100644 index 000000000..49fdd2b1b --- /dev/null +++ b/dpdata/dftbplus/output.py @@ -0,0 +1,83 @@ +from __future__ import annotations + +from typing import TYPE_CHECKING + +import numpy as np + +from dpdata.utils import open_file + +if TYPE_CHECKING: + from dpdata.utils import FileType + + +def read_dftb_plus( + fn_1: FileType, fn_2: FileType +) -> tuple[str, np.ndarray, float, np.ndarray]: + """Read from DFTB+ input and output. + + Parameters + ---------- + fn_1 : str + DFTB+ input file name + fn_2 : str + DFTB+ output file name + + Returns + ------- + str + atomic symbols + np.ndarray + atomic coordinates + float + total potential energy + np.ndarray + atomic forces + + """ + coord = None + symbols = None + forces = None + energy = None + with open_file(fn_1) as f: + flag = 0 + for line in f: + if flag == 1: + flag += 1 + elif flag == 2: + components = line.split() + flag += 1 + elif line.startswith("Geometry"): + flag = 1 + coord = [] + symbols = [] + elif flag in (3, 4, 5, 6): + s = line.split() + components_num = int(s[1]) + symbols.append(components[components_num - 1]) + coord.append([float(s[2]), float(s[3]), float(s[4])]) + flag += 1 + if flag == 7: + flag = 0 + with open_file(fn_2) as f: + flag = 0 + for line in f: + if line.startswith("Total Forces"): + flag = 8 + forces = [] + elif flag in (8, 9, 10, 11): + s = line.split() + forces.append([float(s[1]), float(s[2]), float(s[3])]) + flag += 1 + if flag == 12: + flag = 0 + elif line.startswith("Total energy:"): + s = line.split() + energy = float(s[2]) + flag = 0 + + symbols = np.array(symbols) + forces = np.array(forces) + coord = np.array(coord) + assert coord.shape == forces.shape + + return symbols, coord, energy, forces diff --git a/dpdata/driver.py b/dpdata/driver.py new file mode 100644 index 000000000..b63c417af --- /dev/null +++ b/dpdata/driver.py @@ -0,0 +1,256 @@ +"""Driver plugin system.""" + +from __future__ import annotations + +from abc import ABC, abstractmethod +from typing import TYPE_CHECKING, Callable + +from .plugin import Plugin + +if TYPE_CHECKING: + import ase.calculators.calculator + + +class Driver(ABC): + """The base class for a driver plugin. A driver can + label a pure System to generate the LabeledSystem. + + See Also + -------- + dpdata.plugins.deepmd.DPDriver : an example of Driver + """ + + __DriverPlugin = Plugin() + + @staticmethod + def register(key: str) -> Callable: + """Register a driver plugin. Used as decorators. + + Parameters + ---------- + key : str + key of the plugin. + + Returns + ------- + Callable + decorator of a class + + Examples + -------- + >>> @Driver.register("some_driver") + ... class SomeDriver(Driver): + ... pass + """ + return Driver.__DriverPlugin.register(key) + + @staticmethod + def get_driver(key: str) -> type[Driver]: + """Get a driver plugin. + + Parameters + ---------- + key : str + key of the plugin. + + Returns + ------- + Driver + the specific driver class + + Raises + ------ + RuntimeError + if the requested driver is not implemented + """ + try: + return Driver.__DriverPlugin.plugins[key] + except KeyError as e: + raise RuntimeError("Unknown driver: " + key) from e + + @staticmethod + def get_drivers() -> dict: + """Get all driver plugins. + + Returns + ------- + dict + dict for all driver plugisn + """ + return Driver.__DriverPlugin.plugins + + def __init__(self, *args, **kwargs) -> None: + """Setup the driver.""" + + @abstractmethod + def label(self, data: dict) -> dict: + """Label a system data. Returns new data with energy, forces, and virials. + + Parameters + ---------- + data : dict + data with coordinates and atom types + + Returns + ------- + dict + labeled data with energies and forces + """ + return NotImplemented + + @property + def ase_calculator(self) -> ase.calculators.calculator.Calculator: + """Returns an ase calculator based on this driver.""" + from .ase_calculator import DPDataCalculator + + return DPDataCalculator(self) + + +@Driver.register("hybrid") +class HybridDriver(Driver): + """Hybrid driver, with mixed drivers. + + Parameters + ---------- + drivers : list[dict, Driver] + list of drivers or drivers dict. For a dict, it should + contain `type` as the name of the driver, and others + are arguments of the driver. + + Raises + ------ + TypeError + The value of `drivers` is not a dict or `Driver`. + + Examples + -------- + >>> driver = HybridDriver([ + ... {"type": "sqm", "qm_theory": "DFTB3"}, + ... {"type": "dp", "dp": "frozen_model.pb"}, + ... ]) + + This driver is the hybrid of SQM and DP. + """ + + def __init__(self, drivers: list[dict | Driver]) -> None: + self.drivers = [] + for driver in drivers: + if isinstance(driver, Driver): + self.drivers.append(driver) + elif isinstance(driver, dict): + type = driver["type"] + del driver["type"] + self.drivers.append(Driver.get_driver(type)(**driver)) + else: + raise TypeError("driver should be Driver or dict") + + def label(self, data: dict) -> dict: + """Label a system data. + + Energies and forces are the sum of those of each driver. + + Parameters + ---------- + data : dict + data with coordinates and atom types + + Returns + ------- + dict + labeled data with energies and forces + """ + labeled_data = {} + for ii, driver in enumerate(self.drivers): + lb_data = driver.label(data.copy()) + if ii == 0: + labeled_data = lb_data.copy() + else: + labeled_data["energies"] += lb_data["energies"] + if "forces" in labeled_data and "forces" in lb_data: + labeled_data["forces"] += lb_data["forces"] + if "virials" in labeled_data and "virials" in lb_data: + labeled_data["virials"] += lb_data["virials"] + return labeled_data + + +class Minimizer(ABC): + """The base class for a minimizer plugin. A minimizer can + minimize geometry. + """ + + __MinimizerPlugin = Plugin() + + @staticmethod + def register(key: str) -> Callable: + """Register a minimizer plugin. Used as decorators. + + Parameters + ---------- + key : str + key of the plugin. + + Returns + ------- + Callable + decorator of a class + + Examples + -------- + >>> @Minimizer.register("some_minimizer") + ... class SomeMinimizer(Minimizer): + ... pass + """ + return Minimizer.__MinimizerPlugin.register(key) + + @staticmethod + def get_minimizer(key: str) -> type[Minimizer]: + """Get a minimizer plugin. + + Parameters + ---------- + key : str + key of the plugin. + + Returns + ------- + Minimizer + the specific minimizer class + + Raises + ------ + RuntimeError + if the requested minimizer is not implemented + """ + try: + return Minimizer.__MinimizerPlugin.plugins[key] + except KeyError as e: + raise RuntimeError("Unknown minimizer: " + key) from e + + @staticmethod + def get_minimizers() -> dict: + """Get all minimizer plugins. + + Returns + ------- + dict + dict for all minimizer plugisn + """ + return Minimizer.__MinimizerPlugin.plugins + + def __init__(self, *args, **kwargs) -> None: + """Setup the minimizer.""" + + @abstractmethod + def minimize(self, data: dict) -> dict: + """Minimize the geometry. + + Parameters + ---------- + data : dict + data with coordinates and atom types + + Returns + ------- + dict + labeled data with minimized coordinates, energies, and forces + """ diff --git a/dpdata/fhi_aims/output.py b/dpdata/fhi_aims/output.py index 99cb1203a..762e8bf4d 100755 --- a/dpdata/fhi_aims/output.py +++ b/dpdata/fhi_aims/output.py @@ -1,171 +1,204 @@ -import numpy as np +from __future__ import annotations + import re +import warnings -latt_patt="\|\s+([0-9]{1,}[.][0-9]*)\s+([0-9]{1,}[.][0-9]*)\s+([0-9]{1,}[.][0-9]*)" -pos_patt_first="\|\s+[0-9]{1,}[:]\s\w+\s(\w+)(\s.*[-]?[0-9]{1,}[.][0-9]*)(\s+[-]?[0-9]{1,}[.][0-9]*)(\s+[-]?[0-9]{1,}[.][0-9]*)" -pos_patt_other="\s+[a][t][o][m]\s+([-]?[0-9]{1,}[.][0-9]*)\s+([-]?[0-9]{1,}[.][0-9]*)\s+([-]?[0-9]{1,}[.][0-9]*)\s+(\w{1,2})" -force_patt="\|\s+[0-9]{1,}\s+([-]?[0-9]{1,}[.][0-9]*[E][+-][0-9]{1,})\s+([-]?[0-9]{1,}[.][0-9]*[E][+-][0-9]{1,})\s+([-]?[0-9]{1,}[.][0-9]*[E][+-][0-9]{1,})" -eng_patt="Total energy uncorrected.*([-]?[0-9]{1,}[.][0-9]*[E][+-][0-9]{1,})\s+eV" -#atom_numb_patt="Number of atoms.*([0-9]{1,})" +import numpy as np + +latt_patt = r"\|\s+([0-9]{1,}[.][0-9]*)\s+([0-9]{1,}[.][0-9]*)\s+([0-9]{1,}[.][0-9]*)" +pos_patt_first = r"\|\s+[0-9]{1,}[:]\s\w+\s(\w+)(\s.*[-]?[0-9]{1,}[.][0-9]*)(\s+[-]?[0-9]{1,}[.][0-9]*)(\s+[-]?[0-9]{1,}[.][0-9]*)" +pos_patt_other = r"\s+[a][t][o][m]\s+([-]?[0-9]{1,}[.][0-9]*)\s+([-]?[0-9]{1,}[.][0-9]*)\s+([-]?[0-9]{1,}[.][0-9]*)\s+(\w{1,2})" +force_patt = r"\|\s+[0-9]{1,}\s+([-]?[0-9]{1,}[.][0-9]*[E][+-][0-9]{1,})\s+([-]?[0-9]{1,}[.][0-9]*[E][+-][0-9]{1,})\s+([-]?[0-9]{1,}[.][0-9]*[E][+-][0-9]{1,})" +eng_patt = r"Total energy uncorrected.*([-]?[0-9]{1,}[.][0-9]*[E][+-][0-9]{1,})\s+eV" +# atom_numb_patt=r"Number of atoms.*([0-9]{1,})" debug = False -def get_info (lines, type_idx_zero = False) : + +def get_info(lines, type_idx_zero=False): atom_types = [] atom_names = [] cell = [] atom_numbs = None _atom_names = [] - contents="\n".join(lines) - #cell - #_tmp=re.findall(latt_patt,contents) - #for ii in _tmp: + contents = "\n".join(lines) + # cell + # _tmp=re.findall(latt_patt,contents) + # for ii in _tmp: # vect=[float(kk) for kk in ii] # cell.append(vect) - #------------------ - for ln,l in enumerate(lines): - if l.startswith(' | Unit cell'): + # ------------------ + for ln, l in enumerate(lines): + if l.startswith(" | Unit cell"): break - _tmp=lines[ln+1:ln+4] + _tmp = lines[ln + 1 : ln + 4] for ii in _tmp: - v_str=ii.split('|')[1].split() - vect=[float(kk) for kk in v_str] + v_str = ii.split("|")[1].split() + vect = [float(kk) for kk in v_str] cell.append(vect) - _tmp=re.findall(pos_patt_first,contents) + _tmp = re.findall(pos_patt_first, contents) for ii in _tmp: _atom_names.append(ii[0]) - atom_names=[] + atom_names = [] for ii in _atom_names: - if not ii in atom_names: - atom_names.append(ii) - - atom_numbs =[_atom_names.count(ii) for ii in atom_names] - if type_idx_zero : - type_map=dict(zip(atom_names,range(len(atom_names)))) + if ii not in atom_names: + atom_names.append(ii) + + atom_numbs = [_atom_names.count(ii) for ii in atom_names] + if type_idx_zero: + type_map = dict(zip(atom_names, range(len(atom_names)))) else: - type_map=dict(zip(atom_names,range(1,len(atom_names)+1))) - atom_types=list(map(lambda k: type_map[k], _atom_names)) - assert(atom_numbs is not None), "cannot find ion type info in aims output" - + type_map = dict(zip(atom_names, range(1, len(atom_names) + 1))) + atom_types = list(map(lambda k: type_map[k], _atom_names)) + assert atom_numbs is not None, "cannot find ion type info in aims output" - return [cell, atom_numbs, atom_names, atom_types ] + return [cell, atom_numbs, atom_names, atom_types] -def get_fhi_aims_block(fp) : +def get_fhi_aims_block(fp): blk = [] - for ii in fp : - if not ii : + for ii in fp: + if not ii: return blk - blk.append(ii.rstrip('\n')) - if 'Begin self-consistency loop: Re-initialization' in ii: + blk.append(ii.rstrip("\n")) + if "Begin self-consistency loop: Re-initialization" in ii: return blk return blk -def get_frames (fname, md=True, begin = 0, step = 1) : + +def get_frames(fname, md=True, begin=0, step=1, convergence_check=True): fp = open(fname) blk = get_fhi_aims_block(fp) - ret = get_info(blk, type_idx_zero = True) + ret = get_info(blk, type_idx_zero=True) - cell, atom_numbs, atom_names, atom_types =ret[0],ret[1],ret[2],ret[3] + cell, atom_numbs, atom_names, atom_types = ret[0], ret[1], ret[2], ret[3] ntot = sum(atom_numbs) all_coords = [] all_cells = [] all_energies = [] all_forces = [] - all_virials = [] + all_virials = [] cc = 0 - while len(blk) > 0 : + rec_failed = [] + while len(blk) > 0: if debug: - with open(str(cc),'w') as f: - f.write('\n'.join(blk)) - if cc >= begin and (cc - begin) % step == 0 : - if cc==0: - coord, _cell, energy, force, virial, is_converge = analyze_block(blk, first_blk=True, md=md) + with open(str(cc), "w") as f: + f.write("\n".join(blk)) + if cc >= begin and (cc - begin) % step == 0: + if cc == 0: + coord, _cell, energy, force, virial, is_converge = analyze_block( + blk, first_blk=True, md=md + ) else: - coord, _cell, energy, force, virial, is_converge = analyze_block(blk, first_blk=False) - if is_converge : - if len(coord) == 0: - break + coord, _cell, energy, force, virial, is_converge = analyze_block( + blk, first_blk=False + ) + if len(coord) == 0: + break + if is_converge or not convergence_check: all_coords.append(coord) if _cell: - all_cells.append(_cell) + all_cells.append(_cell) else: - all_cells.append(cell) + all_cells.append(cell) all_energies.append(energy) all_forces.append(force) - if virial is not None : + if virial is not None: all_virials.append(virial) + if not is_converge: + rec_failed.append(cc + 1) + blk = get_fhi_aims_block(fp) cc += 1 - - if len(all_virials) == 0 : + + if len(rec_failed) > 0: + prt = ( + "so they are not collected." + if convergence_check + else "but they are still collected due to the requirement for ignoring convergence checks." + ) + warnings.warn( + f"The following structures were unconverged: {rec_failed}; " + prt + ) + + if len(all_virials) == 0: all_virials = None - else : + else: all_virials = np.array(all_virials) fp.close() - return atom_names, atom_numbs, np.array(atom_types), np.array(all_cells), np.array(all_coords), np.array(all_energies), np.array(all_forces), all_virials - - -def analyze_block(lines, first_blk=False, md=True) : + return ( + atom_names, + atom_numbs, + np.array(atom_types), + np.array(all_cells), + np.array(all_coords), + np.array(all_energies), + np.array(all_forces), + all_virials, + ) + + +def analyze_block(lines, first_blk=False, md=True): coord = [] cell = [] energy = None force = [] virial = None - atom_names=[] - _atom_names=[] + atom_names = [] + _atom_names = [] - contents="\n".join(lines) + contents = "\n".join(lines) try: - natom=int(re.findall("Number of atoms.*([0-9]{1,})",lines)[0]) - except: - natom=0 + natom = int(re.findall("Number of atoms.*([0-9]{1,})", lines)[0]) + except Exception: + natom = 0 if first_blk: - - if md: - _tmp=re.findall(pos_patt_other,contents)[:] - for ii in _tmp[slice(int(len(_tmp)/2),len(_tmp))]: - coord.append([float(kk) for kk in ii[:-1]]) - else: - _tmp=re.findall(pos_patt_first,contents) - for ii in _tmp: - coord.append([float(kk) for kk in ii[1:]]) + if md: + _tmp = re.findall(pos_patt_other, contents)[:] + for ii in _tmp[slice(int(len(_tmp) / 2), len(_tmp))]: + coord.append([float(kk) for kk in ii[:-1]]) + else: + _tmp = re.findall(pos_patt_first, contents) + for ii in _tmp: + coord.append([float(kk) for kk in ii[1:]]) else: - _tmp=re.findall(pos_patt_other,contents) - for ii in _tmp: - coord.append([float(kk) for kk in ii[:-1]]) + _tmp = re.findall(pos_patt_other, contents) + for ii in _tmp: + coord.append([float(kk) for kk in ii[:-1]]) - _tmp=re.findall(force_patt,contents) + _tmp = re.findall(force_patt, contents) for ii in _tmp: force.append([float(kk) for kk in ii]) if "Self-consistency cycle converged" in contents: - is_converge=True + is_converge = True else: - is_converge=False + is_converge = False try: - _eng_patt=re.compile(eng_patt) - energy=float(_eng_patt.search(contents).group().split()[-2]) - except: - energy=None - + _eng_patt = re.compile(eng_patt) + energy = float(_eng_patt.search(contents).group().split()[-2]) + except Exception: + energy = None + if not energy: - is_converge = False + is_converge = False if energy: - assert((force is not None) and len(coord) > 0 ) + assert (force is not None) and len(coord) > 0 return coord, cell, energy, force, virial, is_converge -if __name__=='__main__': - import sys - ret=get_frames (sys.argv[1], begin = 0, step = 1) - print(ret) + +if __name__ == "__main__": + import sys + + ret = get_frames(sys.argv[1], begin=0, step=1) + print(ret) diff --git a/dpdata/format.py b/dpdata/format.py new file mode 100644 index 000000000..ade83c21c --- /dev/null +++ b/dpdata/format.py @@ -0,0 +1,360 @@ +"""Implement the format plugin system.""" + +from __future__ import annotations + +import os +from abc import ABC + +from .plugin import Plugin + + +class Format(ABC): + """The abstract base class for all formats. + + To add a new format, one should create a new class inherited from this class, and then + + - implement several methods, such as :meth:`from_system`; + - register the format with a key; + - add documentation in the class docstring; + + The new format can be either insider or outside the package. + """ + + __FormatPlugin = Plugin() + __FromPlugin = Plugin() + __ToPlugin = Plugin() + + @staticmethod + def register(key): + """Register a format plugin. + + By default, after a format plugin is registered, the following methods + will be registered as well for :meth:`System`, :meth:`LabeledSystem`, :meth:`MultiSystems`, and + :meth:`BondOrderSystem`: + + - from_{key.replace('/', '_')} + - to_{key.replace('/', '_')} + - from({key}, ...) + - to({key}, ...) + + The decorator should be explicitly executed before :mod:`dpdata.system` + is imported. A module will be imported automatically if it + + - is a submodule of :mod:`dpdata.plugins`; + - is registered at the `dpdata.plugins` entry point + + Parameters + ---------- + key : str + The key to register the plugin. + + Returns + ------- + function + The decorator function. + + Examples + -------- + Register a format plugin: + + >>> @Format.register('test') + ... @Format.register('test2') + ... class TestFormat(Format): + ... pass + """ + return Format.__FormatPlugin.register(key) + + @staticmethod + def register_from(key): + """Register a from method if the target method name is not default. + + Parameters + ---------- + key : str + The key to register the plugin. + + Returns + ------- + function + The decorator function. + + Examples + -------- + Register a from method: + + >>> @Format.register_from('from_test_haha') + ... @Format.register('test) + ... class TestFormat(Format): + ... pass + + This will register a from method named from_test_haha, although the + format name is test. + """ + return Format.__FromPlugin.register(key) + + @staticmethod + def register_to(key): + """Register a to method if the target method name is not default. + + Parameters + ---------- + key : str + The key to register the plugin. + + Returns + ------- + function + The decorator function. + + Examples + -------- + Register a to method: + + >>> @Format.register_to('to_test_haha') + ... @Format.register('test') + ... class TestFormat(Format): + ... pass + + This will register a to method named to_test_haha, although the + format name is test. + """ + return Format.__ToPlugin.register(key) + + @staticmethod + def get_formats(): + """Get all registered formats.""" + return Format.__FormatPlugin.plugins + + @staticmethod + def get_from_methods(): + """Get all registered from methods.""" + return Format.__FromPlugin.plugins + + @staticmethod + def get_to_methods(): + """Get all registered to methods.""" + return Format.__ToPlugin.plugins + + @staticmethod + def post(func_name): + """Register a post function for from method. + + Such function will be called after the "from" method is called. + + Parameters + ---------- + func_name : str or list of str + The name of the post function. + + Returns + ------- + function + The decorator function. + + Examples + -------- + Register a post function: + + >>> @Format.post('remove_pbc') + ... @Format.register('test') + ... class TestFormat(Format): + ... pass + """ + + def decorator(object): + if not isinstance(func_name, (list, tuple, set)): + object.post_func = (func_name,) + else: + object.post_func = tuple(func_name) + return object + + return decorator + + def from_system(self, file_name, **kwargs): + """Implement System.from that converts from this format to System. + + Parameters + ---------- + file_name : str + file name, i.e. the first argument + **kwargs : dict + keyword arguments that will be passed from the method + + Returns + ------- + data : dict + system data, whose keys are defined in System.DTYPES + """ + raise NotImplementedError( + f"{self.__class__.__name__} doesn't support System.from" + ) + + def to_system(self, data, *args, **kwargs): + """Implement System.to that converts from System to this format. + + Parameters + ---------- + data : dict + system data, whose keys are defined in System.DTYPES + *args : list + arguments that will be passed from the method + **kwargs : dict + keyword arguments that will be passed from the method + """ + raise NotImplementedError( + f"{self.__class__.__name__} doesn't support System.to" + ) + + def from_labeled_system(self, file_name, **kwargs): + """Implement LabeledSystem.from that converts from this format to LabeledSystem. + + Parameters + ---------- + file_name : str + file name, i.e. the first argument + **kwargs : dict + keyword arguments that will be passed from the method + + Returns + ------- + data : dict + system data, whose keys are defined in LabeledSystem.DTYPES + """ + raise NotImplementedError( + f"{self.__class__.__name__} doesn't support LabeledSystem.from" + ) + + def to_labeled_system(self, data, *args, **kwargs): + """Implement LabeledSystem.to that converts from LabeledSystem to this format. + + By default, LabeledSystem.to will fallback to System.to. + + Parameters + ---------- + data : dict + system data, whose keys are defined in LabeledSystem.DTYPES + *args : list + arguments that will be passed from the method + **kwargs : dict + keyword arguments that will be passed from the method + """ + return self.to_system(data, *args, **kwargs) + + def from_bond_order_system(self, file_name, **kwargs): + """Implement BondOrderSystem.from that converts from this format to BondOrderSystem. + + Parameters + ---------- + file_name : str + file name, i.e. the first argument + **kwargs : dict + keyword arguments that will be passed from the method + + Returns + ------- + data : dict + system data + """ + raise NotImplementedError( + f"{self.__class__.__name__} doesn't support BondOrderSystem.from" + ) + + def to_bond_order_system(self, data, rdkit_mol, *args, **kwargs): + """Implement BondOrderSystem.to that converts from BondOrderSystem to this format. + + By default, BondOrderSystem.to will fallback to LabeledSystem.to. + + Parameters + ---------- + data : dict + system data + rdkit_mol : rdkit.Chem.rdchem.Mol + rdkit mol object + *args : list + arguments that will be passed from the method + **kwargs : dict + keyword arguments that will be passed from the method + """ + return self.to_system(data, *args, **kwargs) + + class MultiModes: + """File mode for MultiSystems. + + The current implemented modes are: + + - 0 (default): not implemented + - 1: every directory under the top-level directory is a system. + """ + + NotImplemented = 0 + Directory = 1 + + MultiMode = MultiModes.NotImplemented + + def from_multi_systems(self, directory, **kwargs): + """Implement MultiSystems.from that converts from this format to MultiSystems. + + By default, this method follows MultiMode to implement the conversion. + + Parameters + ---------- + directory : str + directory of system + **kwargs : dict + keyword arguments that will be passed from the method + + Returns + ------- + filenames: list[str] + list of filenames + """ + if self.MultiMode == self.MultiModes.Directory: + return [ + os.path.join(directory, name) + for name in os.listdir(directory) + if os.path.isdir(os.path.join(directory, name)) + ] + raise NotImplementedError( + f"{self.__class__.__name__} doesn't support MultiSystems.from" + ) + + def to_multi_systems(self, formulas, directory, **kwargs): + """Implement MultiSystems.to that converts from MultiSystems to this format. + + By default, this method follows MultiMode to implement the conversion. + + Parameters + ---------- + formulas : list[str] + list of formulas + directory : str + directory of system + **kwargs : dict + keyword arguments that will be passed from the method + """ + if self.MultiMode == self.MultiModes.Directory: + return [os.path.join(directory, ff) for ff in formulas] + raise NotImplementedError( + f"{self.__class__.__name__} doesn't support MultiSystems.to" + ) + + def mix_system(self, *system, type_map, **kwargs): + """Mix the systems into mixed_type ones according to the unified given type_map. + + Parameters + ---------- + *system : System + The systems to mix + type_map : list of str + Maps atom type to name + **kwargs : dict + keyword arguments that will be passed from the method + + Returns + ------- + mixed_systems: dict + dict of mixed system with key 'atom_numbs' + """ + raise NotImplementedError( + f"{self.__class__.__name__} doesn't support System.from" + ) diff --git a/dpdata/gaussian/fchk.py b/dpdata/gaussian/fchk.py new file mode 100644 index 000000000..816a999ce --- /dev/null +++ b/dpdata/gaussian/fchk.py @@ -0,0 +1,175 @@ +from __future__ import annotations + +from typing import TYPE_CHECKING + +import numpy as np + +from dpdata.utils import open_file + +if TYPE_CHECKING: + from dpdata.utils import FileType + +from ..periodic_table import ELEMENTS +from ..unit import ( + EnergyConversion, + ForceConversion, + HessianConversion, + LengthConversion, +) + +length_convert = LengthConversion("bohr", "angstrom").value() +energy_convert = EnergyConversion("hartree", "eV").value() +force_convert = ForceConversion("hartree/bohr", "eV/angstrom").value() +hessian_convert = HessianConversion("hartree/bohr^2", "eV/angstrom^2").value() + + +def create_full_hessian(hessian_raw: list | np.ndarray, natoms: int) -> np.ndarray: + """ + Reconstructs the full, symmetric Hessian matrix from a 1D array + containing its lower triangular elements. + + Args: + hessian_raw (list | np.ndarray): A 1D list or NumPy array containing the + lower triangular elements (including the + diagonal) of the Hessian matrix. + natoms (int): The number of atoms in the system. + + Returns + ------- + np.ndarray: A full, symmetric (3*natoms, 3*natoms) Hessian matrix. + + Raises + ------ + ValueError: If the number of elements in `hessian_raw` does not match + the expected number for the lower triangle of a + (3*natoms, 3*natoms) matrix. + """ + # Convert input to a NumPy array in case it's a list + hessian_block = np.array(hessian_raw) + + # Calculate the dimension of the final matrix + dim = 3 * natoms + + # Validate that the input data has the correct length + # A lower triangle of an n x n matrix has n*(n+1)/2 elements + expected_length = dim * (dim + 1) // 2 + if hessian_block.size != expected_length: + raise ValueError( + f"Input length {hessian_block.size} != expected {expected_length}" + ) + + # Create a zero matrix, then fill the lower triangle + hessian_full = np.zeros((dim, dim), dtype=hessian_block.dtype) + lower_triangle_indices = np.tril_indices(dim) + hessian_full[lower_triangle_indices] = hessian_block + + # This is done by copying the lower triangle to the upper triangle + # M_full = M_lower + M_lower.T - diag(M_lower) + hessian_full = hessian_full + hessian_full.T - np.diag(np.diag(hessian_full)) + + return hessian_full + + +def to_system_data(file_name: FileType, has_forces=True, has_hessian=True): + """Read Gaussian fchk file. + + Parameters + ---------- + file_name : str + file name + has_forces : bool, default True + whether to read force + Note: Cartesian Gradient in fchk file is converted to forces by taking negative sign + has_hessian : bool, default True + whether to read hessian + + Returns + ------- + data : dict + system data, including hessian if has_hessian is True + """ + data = {} + natoms = 0 + atom_numbers = [] + coords_t = [] + energy_t = [] + forces_t = [] + hessian_t = [] + # Read fchk file + with open_file(file_name) as fp: + for line in fp: + if isinstance(line, bytes): + line = line.decode(errors="ignore") + if "Number of atoms" in line: + natoms = int(line.split()[-1]) + elif "Atomic numbers" in line and "I" in line: + n = int(line.split()[-1]) + atom_numbers = [] + while len(atom_numbers) < n: + next_line = next(fp) + if isinstance(next_line, bytes): + next_line = next_line.decode(errors="ignore") + atom_numbers += [int(x) for x in next_line.split()] + elif "Current cartesian coordinates" in line and "R" in line: + n = int(line.split()[-1]) + coords_raw = [] + while len(coords_raw) < n: + next_line = next(fp) + if isinstance(next_line, bytes): + next_line = next_line.decode(errors="ignore") + coords_raw += [float(x) for x in next_line.split()] + coords = np.array(coords_raw).reshape(-1, 3) * length_convert + coords_t.append(coords) + elif "Total Energy" in line: + energy = float(line.split()[-1]) * energy_convert + energy_t.append(energy) + elif "Cartesian Gradient" in line: + n = int(line.split()[-1]) + forces_raw = [] + while len(forces_raw) < n: + next_line = next(fp) + if isinstance(next_line, bytes): + next_line = next_line.decode(errors="ignore") + forces_raw += [float(x) for x in next_line.split()] + # Cartesian Gradient is the negative of forces: F = -∇E + forces = -np.array(forces_raw).reshape(-1, 3) * force_convert + forces_t.append(forces) + elif "Cartesian Force Constants" in line and "R" in line: + n = int(line.split()[-1]) + hessian_raw = [] + while len(hessian_raw) < n: + next_line = next(fp) + if isinstance(next_line, bytes): + next_line = next_line.decode(errors="ignore") + hessian_raw += [float(x) for x in next_line.split()] + hessian_full = ( + create_full_hessian(hessian_raw, natoms) * hessian_convert + ) + # store as (natoms, 3, natoms, 3) to align with registered shape + hessian_t.append(hessian_full.reshape(natoms, 3, natoms, 3)) + # Assert key data + assert coords_t, "cannot find coords" + assert energy_t, "cannot find energy" + if has_forces: + assert forces_t, "cannot find forces" + if has_hessian: + assert hessian_t, "cannot find hessian" + # Assemble data + atom_symbols = [ELEMENTS[z - 1] for z in atom_numbers] + atom_names, atom_types, atom_numbs = np.unique( + atom_symbols, return_inverse=True, return_counts=True + ) + data["atom_names"] = list(atom_names) + data["atom_numbs"] = list(atom_numbs) + data["atom_types"] = atom_types + data["coords"] = np.array(coords_t).reshape(-1, natoms, 3) + data["orig"] = np.zeros(3) + data["cells"] = np.array([np.eye(3) * 100]) + data["nopbc"] = True + if energy_t: + data["energies"] = np.array(energy_t) + if has_forces and forces_t: + data["forces"] = np.array(forces_t) + if has_hessian and hessian_t: + data["hessian"] = np.array(hessian_t) + return data diff --git a/dpdata/gaussian/gjf.py b/dpdata/gaussian/gjf.py new file mode 100644 index 000000000..419ec354c --- /dev/null +++ b/dpdata/gaussian/gjf.py @@ -0,0 +1,335 @@ +# The initial code of this file is based on +# https://github.com/deepmodeling/dpgen/blob/0767dce7cad29367edb2e4a55fd0d8724dbda642/dpgen/generator/lib/gaussian.py#L1-L190 +# under LGPL 3.0 license +"""Generate Gaussian input file.""" + +from __future__ import annotations + +import itertools +import re +import uuid +import warnings + +import numpy as np + +from dpdata.periodic_table import Element + + +def _crd2frag(symbols: list[str], crds: np.ndarray) -> tuple[int, list[int]]: + """Detect fragments from coordinates. + + Parameters + ---------- + symbols : list[str] + element symbols; virtual elements are not supported + crds : np.ndarray + atomic coordinates, shape: (N, 3) + + Returns + ------- + frag_numb : int + number of fragments + frag_index : list[int] + frament index that each atom belongs to + + Notes + ----- + In this method, Open Babel is used to detect bond connectivity. The threshold + is the sum of covalent radii with a slight tolerance (0.45 A). Note that + this threshold has errors. + + PBC support is removed from this method as Gaussian does not support PBC calculation. + + Raises + ------ + ImportError + if Open Babel is not installed + """ + from scipy.sparse import csr_matrix + from scipy.sparse.csgraph import connected_components + + try: + from openbabel import openbabel + except ImportError: + import openbabel + atomnumber = len(symbols) + # Use openbabel to connect atoms + mol = openbabel.OBMol() + mol.BeginModify() + for idx, (symbol, position) in enumerate(zip(symbols, crds.astype(np.float64))): + num = Element(symbol).Z + atom = mol.NewAtom(idx) + atom.SetAtomicNum(int(num)) + atom.SetVector(*position) + mol.ConnectTheDots() + mol.PerceiveBondOrders() + mol.EndModify() + bonds = [] + for ii in range(mol.NumBonds()): + bond = mol.GetBond(ii) + a = bond.GetBeginAtom().GetId() + b = bond.GetEndAtom().GetId() + bo = bond.GetBondOrder() + bonds.extend([[a, b, bo], [b, a, bo]]) + bonds = np.array(bonds, ndmin=2).reshape((-1, 3)) + graph = csr_matrix( + (bonds[:, 2], (bonds[:, 0], bonds[:, 1])), shape=(atomnumber, atomnumber) + ) + frag_numb, frag_index = connected_components(graph, 0) + return frag_numb, frag_index + + +def detect_multiplicity(symbols: np.ndarray) -> int: + """Find the minimal multiplicity of the given molecules. + + Parameters + ---------- + symbols : np.ndarray + element symbols; virtual elements are not supported + + Returns + ------- + int + spin multiplicity + """ + # currently only support charge=0 + # oxygen -> 3 + if np.count_nonzero(symbols == ["O"]) == 2 and symbols.size == 2: + return 3 + # calculates the total number of electrons, assumes they are paired as much as possible + n_total = sum([Element(s).Z for s in symbols]) + return n_total % 2 + 1 + + +def make_gaussian_input( + sys_data: dict, + keywords: str | list[str], + multiplicity: str | int = "auto", + charge: int = 0, + fragment_guesses: bool = False, + basis_set: str | None = None, + keywords_high_multiplicity: str | None = None, + nproc: int = 1, +) -> str: + """Make gaussian input file. + + Parameters + ---------- + sys_data : dict + system data + keywords : str or list[str] + Gaussian keywords, e.g. force b3lyp/6-31g**. If a list, + run multiple steps + multiplicity : str or int, default=auto + spin multiplicity state. It can be a number. If auto, + multiplicity will be detected automatically, with the + following rules: + fragment_guesses=True + multiplicity will +1 for each radical, and +2 + for each oxygen molecule + fragment_guesses=False + multiplicity will be 1 or 2, but +2 for each + oxygen molecule + charge : int, default=0 + molecule charge. Only used when charge is not provided + by the system + fragment_guesses : bool, default=False + initial guess generated from fragment guesses. If True, + multiplicity should be auto + basis_set : str, default=None + custom basis set + keywords_high_multiplicity : str, default=None + keywords for points with multiple raicals. multiplicity + should be auto. If not set, fallback to normal keywords + nproc : int, default=1 + Number of CPUs to use + + Returns + ------- + str + gjf output string + """ + coordinates = sys_data["coords"][0] + atom_names = sys_data["atom_names"] + atom_numbs = sys_data["atom_numbs"] + atom_types = sys_data["atom_types"] + # get atom symbols list + symbols = [atom_names[atom_type] for atom_type in atom_types] + + # assume default charge is zero and default spin multiplicity is 1 + if "charge" in sys_data.keys(): + charge = sys_data["charge"] + + use_fragment_guesses = False + if isinstance(multiplicity, int): + mult_auto = False + elif multiplicity == "auto": + mult_auto = True + else: + raise RuntimeError('The keyword "multiplicity" is illegal.') + + if fragment_guesses: + # Initial guess generated from fragment guesses + # New feature of Gaussian 16 + use_fragment_guesses = True + if not mult_auto: + warnings.warn("Automatically set multiplicity to auto!") + mult_auto = True + + if mult_auto: + frag_numb, frag_index = _crd2frag(symbols, coordinates) + if frag_numb == 1: + use_fragment_guesses = False + mult_frags = [] + for i in range(frag_numb): + idx = frag_index == i + mult_frags.append(detect_multiplicity(np.array(symbols)[idx])) + if use_fragment_guesses: + multiplicity = sum(mult_frags) - frag_numb + 1 - charge % 2 + chargekeywords_frag = "%d %d" % (charge, multiplicity) + "".join( # noqa: UP031 + [" %d %d" % (charge, mult_frag) for mult_frag in mult_frags] # noqa: UP031 + ) + else: + multi_frags = np.array(mult_frags) + multiplicity = ( + 1 + + np.count_nonzero(multi_frags == 2) % 2 + + np.count_nonzero(multi_frags == 3) * 2 + - charge % 2 + ) + + if ( + keywords_high_multiplicity is not None + and np.count_nonzero(multi_frags == 2) >= 2 + ): + # at least 2 radicals + keywords = keywords_high_multiplicity + + if isinstance(keywords, str): + keywords = [keywords] + else: + keywords = keywords.copy() + + buff = [] + # keywords, e.g., force b3lyp/6-31g** + if use_fragment_guesses: + keywords[0] = f"{keywords[0]} guess=fragment={frag_numb}" + + chkkeywords = [] + if len(keywords) > 1: + chkkeywords.append(f"%chk={str(uuid.uuid1())}.chk") + + nprockeywords = f"%nproc={nproc:d}" + # use formula as title + titlekeywords = "".join( + [f"{symbol}{numb}" for symbol, numb in zip(atom_names, atom_numbs)] + ) + chargekeywords = f"{charge} {multiplicity}" + + buff = [ + *chkkeywords, + nprockeywords, + f"#{keywords[0]}", + "", + titlekeywords, + "", + (chargekeywords_frag if use_fragment_guesses else chargekeywords), + ] + + for ii, (symbol, coordinate) in enumerate(zip(symbols, coordinates)): + if use_fragment_guesses: + buff.append( + "%s(Fragment=%d) %f %f %f" % (symbol, frag_index[ii] + 1, *coordinate) # noqa: UP031 + ) + else: + buff.append("{} {:f} {:f} {:f}".format(symbol, *coordinate)) # noqa: UP031 + if not sys_data.get("nopbc", False): + # PBC condition + cell = sys_data["cells"][0] + for ii in range(3): + # use TV as atomic symbol, see https://gaussian.com/pbc/ + buff.append("TV {:f} {:f} {:f}".format(*cell[ii])) + if basis_set is not None: + # custom basis set + buff.extend(["", basis_set, ""]) + for kw in itertools.islice(keywords, 1, None): + buff.extend( + [ + "\n--link1--", + *chkkeywords, + nprockeywords, + f"#{kw}", + "", + titlekeywords, + "", + chargekeywords, + "", + ] + ) + buff.append("\n") + return "\n".join(buff) + + +def read_gaussian_input(inp: str): + """Read Gaussian input. + + Parameters + ---------- + inp : str + Gaussian input str + + Returns + ------- + dict + system data + """ + flag = 0 + coords = [] + elements = [] + cells = [] + for line in inp.split("\n"): + if not line.strip(): + # empty line + flag += 1 + elif flag == 0: + # keywords + if line.startswith("#"): + # setting + keywords = line.split() + elif line.startswith("%"): + pass + elif flag == 1: + # title + pass + elif flag == 2: + # multi and coords + s = line.split() + if len(s) == 2: + pass + elif len(s) == 4: + if s[0] == "TV": + cells.append(list(map(float, s[1:4]))) + else: + # element + elements.append(re.sub("\\(.*?\\)|\\{.*?}|\\[.*?]", "", s[0])) + coords.append(list(map(float, s[1:4]))) + elif flag == 3: + # end + break + atom_names, atom_types, atom_numbs = np.unique( + elements, return_inverse=True, return_counts=True + ) + if len(cells): + nopbc = False + else: + nopbc = True + cells = np.array([np.eye(3)]) * 100 + return { + "atom_names": list(atom_names), + "atom_numbs": list(atom_numbs), + "atom_types": atom_types, + "cells": np.array(cells).reshape(1, 3, 3), + "nopbc": nopbc, + "coords": np.array(coords).reshape(1, -1, 3), + "orig": np.zeros(3), + } diff --git a/dpdata/gaussian/log.py b/dpdata/gaussian/log.py index ff28e09e3..08a65b9dc 100644 --- a/dpdata/gaussian/log.py +++ b/dpdata/gaussian/log.py @@ -1,16 +1,44 @@ +from __future__ import annotations + +from typing import TYPE_CHECKING + import numpy as np +from dpdata.utils import open_file + +if TYPE_CHECKING: + from dpdata.utils import FileType + +from ..periodic_table import ELEMENTS +from ..unit import EnergyConversion, ForceConversion, LengthConversion + +length_convert = LengthConversion("bohr", "angstrom").value() +energy_convert = EnergyConversion("hartree", "eV").value() +force_convert = ForceConversion("hartree/bohr", "eV/angstrom").value() + +symbols = ["X"] + ELEMENTS + -hartree2ev = 27.211386018 -bohr2ang = 0.52917721067 +def to_system_data(file_name: FileType, md=False): + """Read Gaussian log file. -length_convert = bohr2ang -energy_convert = hartree2ev -force_convert = energy_convert / length_convert + Parameters + ---------- + file_name : str + file name + md : bool, default False + whether to read multiple frames -symbols = ['X', 'H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', 'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds', 'Rg', 'Cn', 'Nh', 'Fl', 'Mc', 'Lv', 'Ts', 'Og'] + Returns + ------- + data : dict + system data -def to_system_data(file_name, md=False): + Raises + ------ + RuntimeError + if the input orientation is not found + """ data = {} # read from log lines flag = 0 @@ -18,56 +46,91 @@ def to_system_data(file_name, md=False): coords_t = [] atom_symbols = [] forces_t = [] + cells_t = [] + nopbc = True + coords = None - with open(file_name) as fp: + with open_file(file_name) as fp: for line in fp: if line.startswith(" SCF Done"): # energies energy = float(line.split()[4]) - elif line.startswith(" Center Atomic Forces (Hartrees/Bohr)"): + elif line.startswith( + " Center Atomic Forces (Hartrees/Bohr)" + ): flag = 1 forces = [] - elif line.startswith(" Input orientation:") or line.startswith(" Z-Matrix orientation:"): + elif line.startswith( + " Input orientation:" + ) or line.startswith(" Z-Matrix orientation:"): flag = 5 coords = [] atom_symbols = [] + cells = [] if 1 <= flag <= 3 or 5 <= flag <= 9: flag += 1 elif flag == 4: # forces if line.startswith(" -------"): + if coords is None: + raise RuntimeError( + "Input orientation is not found. Using Gaussian keyword " + "`Geom=PrintInputOrient` to always print the input orientation. " + "See https://gaussian.com/geom/ for more details." + ) forces_t.append(forces) energy_t.append(energy) coords_t.append(coords) + if cells: + nopbc = False + cells_t.append(cells) + else: + cells_t.append( + [[100.0, 0.0, 0.0], [0.0, 100.0, 0.0], [0.0, 0.0, 100.0]] + ) flag = 0 + coords = None else: s = line.split() - forces.append([float(x) for x in s[2:5]]) + if line[14:16] == "-2": + # PBC + pass + else: + forces.append( + [float(line[23:38]), float(line[38:53]), float(line[53:68])] + ) elif flag == 10: # atom_symbols and coords if line.startswith(" -------"): flag = 0 else: s = line.split() - coords.append([float(x) for x in s[3:6]]) - atom_symbols.append(symbols[int(s[1])]) + if int(s[1]) == -2: + # PBC cells, see https://gaussian.com/pbc/ + cells.append([float(x) for x in s[3:6]]) + else: + coords.append([float(x) for x in s[3:6]]) + atom_symbols.append(symbols[int(s[1])]) - assert(coords_t), "cannot find coords" - assert(energy_t), "cannot find energies" - assert(forces_t), "cannot find forces" + assert coords_t, "cannot find coords" + assert energy_t, "cannot find energies" + assert forces_t, "cannot find forces" - atom_names, data['atom_types'], atom_numbs = np.unique(atom_symbols, return_inverse=True, return_counts=True) - data['atom_names'] = list(atom_names) - data['atom_numbs'] = list(atom_numbs) + atom_names, data["atom_types"], atom_numbs = np.unique( + atom_symbols, return_inverse=True, return_counts=True + ) + data["atom_names"] = list(atom_names) + data["atom_numbs"] = list(atom_numbs) if not md: forces_t = forces_t[-1:] energy_t = energy_t[-1:] coords_t = coords_t[-1:] - data['forces'] = np.array(forces_t) * force_convert - data['energies'] = np.array(energy_t) * energy_convert - data['coords'] = np.array(coords_t) - data['orig'] = np.array([0, 0, 0]) - data['cells'] = np.array([[[100., 0., 0.], [0., 100., 0.], [0., 0., 100.]] for _ in energy_t]) - data['nopbc'] = True + cells_t = cells_t[-1:] + data["forces"] = np.array(forces_t) * force_convert + data["energies"] = np.array(energy_t) * energy_convert + data["coords"] = np.array(coords_t) + data["orig"] = np.array([0, 0, 0]) + data["cells"] = np.array(cells_t) + data["nopbc"] = nopbc return data diff --git a/dpdata/gromacs/gro.py b/dpdata/gromacs/gro.py index 6e12fb1e1..fe83e0c5c 100644 --- a/dpdata/gromacs/gro.py +++ b/dpdata/gromacs/gro.py @@ -1,24 +1,48 @@ #!/usr/bin/env python3 +from __future__ import annotations + +import re +from typing import TYPE_CHECKING import numpy as np -nm2ang = 10. +from dpdata.utils import open_file + +if TYPE_CHECKING: + from dpdata.utils import FileType + +from ..unit import LengthConversion + +nm2ang = LengthConversion("nm", "angstrom").value() +ang2nm = LengthConversion("angstrom", "nm").value() +cell_idx_gmx2dp = [0, 4, 8, 1, 2, 3, 5, 6, 7] + + +def _format_atom_name(atom_name): + patt = re.compile("[a-zA-Z]*") + match = re.search(patt, atom_name) + fmt_name = match.group().capitalize() + return fmt_name -def _get_line(line): + +def _get_line(line, fmt_atom_name=True): atom_name = line[10:15].split()[0] + if fmt_atom_name: + atom_name = _format_atom_name(atom_name) atom_idx = int(line[15:20].split()[0]) - posis = [float(line[ii:ii+8]) for ii in range(20,44,8)] + posis = [float(line[ii : ii + 8]) for ii in range(20, 44, 8)] posis = np.array(posis) * nm2ang return atom_name, atom_idx, posis + def _get_cell(line): - cell = np.zeros([3,3]) + cell = np.zeros([3, 3]) lengths = [float(ii) for ii in line.split()] if len(lengths) >= 3: for dd in range(3): cell[dd][dd] = lengths[dd] else: - raise RuntimeError('wrong box format: ', line) + raise RuntimeError("wrong box format: ", line) if len(lengths) == 9: cell[0][1] = lengths[3] cell[0][2] = lengths[4] @@ -29,27 +53,60 @@ def _get_cell(line): cell = cell * nm2ang return cell -def file_to_system_data(fname): - names = [] - idxs = [] - posis = [] - with open(fname) as fp: - fp.readline() - natoms = int(fp.readline()) - for ii in range(natoms): - n, i, p = _get_line(fp.readline()) - names.append(n) - idxs.append(i) - posis.append(p) - cell = _get_cell(fp.readline()) - posis = np.array(posis) - system = {} - system['orig'] = np.array([0, 0, 0]) - system['atom_names'] = list(set(names)) - system['atom_names'].sort() - system['atom_numbs'] = [names.count(ii) for ii in system['atom_names']] - system['atom_types'] = [system['atom_names'].index(ii) for ii in names] - system['atom_types'] = np.array(system['atom_types'], dtype = int) - system['coords'] = np.array([posis]) - system['cells'] = np.array([cell]) + +def file_to_system_data(fname: FileType, format_atom_name=True, **kwargs): + system = {"coords": [], "cells": []} + with open_file(fname) as fp: + frame = 0 + while True: + flag = fp.readline() + if not flag: + break + else: + frame += 1 + names = [] + idxs = [] + posis = [] + natoms = int(fp.readline()) + for ii in range(natoms): + n, i, p = _get_line(fp.readline(), fmt_atom_name=format_atom_name) + names.append(n) + idxs.append(i) + posis.append(p) + cell = _get_cell(fp.readline()) + posis = np.array(posis) + if frame == 1: + system["orig"] = np.zeros(3) + system["atom_names"] = list(set(names)) + system["atom_numbs"] = [ + names.count(ii) for ii in system["atom_names"] + ] + system["atom_types"] = [ + system["atom_names"].index(ii) for ii in names + ] + system["atom_types"] = np.array(system["atom_types"], dtype=int) + system["coords"].append(posis) + system["cells"].append(cell) + system["coords"] = np.array(system["coords"]) + system["cells"] = np.array(system["cells"]) return system + + +def from_system_data(system, f_idx=0, **kwargs): + resname = kwargs.get("resname", "MOL") + shift = kwargs.get("shift", 0) + ret = "" + ret += " molecule" + "\n" + n_atoms = sum(system["atom_numbs"]) + ret += " " + str(n_atoms) + "\n" + for i in range(n_atoms): + atom_type = system["atom_types"][i] + atom_name = system["atom_names"][atom_type] + coords = system["coords"][f_idx] * ang2nm + ret += "{:>5d}{:<5s}{:>5s}{:5d}{:8.3f}{:8.3f}{:8.3f}\n".format( + 1, resname, atom_name, i + shift + 1, *tuple(coords[i]) + ) + cell = (system["cells"][f_idx].flatten() * ang2nm)[cell_idx_gmx2dp] + ret += " " + " ".join([f"{x:.3f}" for x in cell]) + + return ret diff --git a/dpdata/lammps/dump.py b/dpdata/lammps/dump.py index 74fdb6530..89e75e4de 100644 --- a/dpdata/lammps/dump.py +++ b/dpdata/lammps/dump.py @@ -1,218 +1,423 @@ #!/usr/bin/env python3 +from __future__ import annotations + +import os +import sys +from typing import TYPE_CHECKING -import os, sys import numpy as np + +from dpdata.utils import open_file + +if TYPE_CHECKING: + from dpdata.utils import FileType + lib_path = os.path.dirname(os.path.realpath(__file__)) sys.path.append(lib_path) +import warnings + import lmp -def _get_block (lines, key) : - for idx in range(len(lines)) : - if ('ITEM: ' + key) in lines[idx] : + +class UnwrapWarning(UserWarning): + pass + + +warnings.simplefilter("once", UnwrapWarning) + + +def _get_block(lines, key): + for idx in range(len(lines)): + if ("ITEM: " + key) in lines[idx]: break idx_s = idx + 1 - for idx in range(idx_s, len(lines)) : - if ('ITEM: ') in lines[idx] : + for idx in range(idx_s, len(lines)): + if ("ITEM: ") in lines[idx]: break idx_e = idx - if idx_e == len(lines)-1 : + if idx_e == len(lines) - 1: idx_e += 1 - return lines[idx_s:idx_e], lines[idx_s-1] + return lines[idx_s:idx_e], lines[idx_s - 1] -def get_atype(lines, type_idx_zero = False) : - blk, head = _get_block(lines, 'ATOMS') + +def get_atype(lines, type_idx_zero=False): + blk, head = _get_block(lines, "ATOMS") keys = head.split() - id_idx = keys.index('id') - 2 - tidx = keys.index('type') - 2 + id_idx = keys.index("id") - 2 + tidx = keys.index("type") - 2 atype = [] - for ii in blk : + for ii in blk: atype.append([int(ii.split()[id_idx]), int(ii.split()[tidx])]) atype.sort() - atype = np.array(atype, dtype = int) - if type_idx_zero : - return atype[:,1] - 1 - else : - return atype[:,1] - -def get_natoms(lines) : - blk, head = _get_block(lines, 'NUMBER OF ATOMS') + atype = np.array(atype, dtype=int) + if type_idx_zero: + return atype[:, 1] - 1 + else: + return atype[:, 1] + + +def get_natoms(lines): + blk, head = _get_block(lines, "NUMBER OF ATOMS") return int(blk[0]) -def get_natomtypes(lines) : + +def get_natomtypes(lines): atype = get_atype(lines) return max(atype) -def get_natoms_vec(lines) : + +def get_natoms_vec(lines): atype = get_atype(lines) natoms_vec = [] natomtypes = get_natomtypes(lines) - for ii in range(natomtypes) : - natoms_vec.append(sum(atype == ii+1)) - assert (sum(natoms_vec) == get_natoms(lines)) + for ii in range(natomtypes): + natoms_vec.append(sum(atype == ii + 1)) + assert sum(natoms_vec) == get_natoms(lines) return natoms_vec -def get_posi(lines) : - blk, head = _get_block(lines, 'ATOMS') - keys = head.split() - id_idx = keys.index('id') - 2 - xidx = keys.index('x') - 2 - yidx = keys.index('y') - 2 - zidx = keys.index('z') - 2 - sel = (xidx, yidx, zidx) - posis = [] - for ii in blk : - words = ii.split() - posis.append([float(words[id_idx]), float(words[xidx]), float(words[yidx]), float(words[zidx])]) - posis.sort() - posis = np.array(posis) - return posis[:,1:4] -def get_posi_frac(lines) : - blk, head = _get_block(lines, 'ATOMS') +def get_coordtype_and_scalefactor(keys): + # 4 types in total,with different scaling factor + key_pc = ["x", "y", "z"] # plain cartesian, sf = 1 + key_uc = ["xu", "yu", "zu"] # unwraped cartesian, sf = 1 + key_s = ["xs", "ys", "zs"] # scaled by lattice parameter, sf = lattice parameter + key_su = ["xsu", "ysu", "zsu"] # scaled and unfolded,sf = lattice parameter + lmp_coor_type = [key_pc, key_uc, key_s, key_su] + sf = [0, 0, 1, 1] + uw = [0, 1, 0, 1] # unwraped or not + for k in range(4): + if all(i in keys for i in lmp_coor_type[k]): + return lmp_coor_type[k], sf[k], uw[k] + + +def safe_get_posi(lines, cell, orig=np.zeros(3), unwrap=False): + blk, head = _get_block(lines, "ATOMS") keys = head.split() - id_idx = keys.index('id') - 2 - xidx = keys.index('xs') - 2 - yidx = keys.index('ys') - 2 - zidx = keys.index('zs') - 2 - sel = (xidx, yidx, zidx) + coord_tp_and_sf = get_coordtype_and_scalefactor(keys) + assert coord_tp_and_sf is not None, "Dump file does not contain atomic coordinates!" + coordtype, sf, uw = coord_tp_and_sf + id_idx = keys.index("id") - 2 + xidx = keys.index(coordtype[0]) - 2 + yidx = keys.index(coordtype[1]) - 2 + zidx = keys.index(coordtype[2]) - 2 posis = [] - for ii in blk : + for ii in blk: words = ii.split() - posis.append([float(words[id_idx]), float(words[xidx]), float(words[yidx]), float(words[zidx])]) + posis.append( + [ + float(words[id_idx]), + float(words[xidx]), + float(words[yidx]), + float(words[zidx]), + ] + ) posis.sort() - posis = np.array(posis) - return posis[:,1:4] + posis = np.array(posis)[:, 1:4] + if not sf: + posis = (posis - orig) @ np.linalg.inv( + cell + ) # Convert to scaled coordinates for unscaled coordinates + if uw and unwrap: + return ( + posis @ cell + ) # convert scaled coordinates back to Cartesien coordinates unwrap at the periodic boundaries + else: + if uw and not unwrap: + warnings.warn( + message="Your dump file contains unwrapped coordinates, but you did not specify unwrapping (unwrap = True). The default is wrapping at periodic boundaries (unwrap = False).\n", + category=UnwrapWarning, + ) + return ( + (posis % 1) @ cell + ) # Convert scaled coordinates back to Cartesien coordinates with wraping at periodic boundary conditions -def safe_get_posi(lines, cell, orig = np.zeros(3)): - try: - posis = get_posi(lines) - orig - except ValueError: - fposis = get_posi_frac(lines) - posis = fposis @ cell - return posis - -def get_dumpbox(lines) : - blk, h = _get_block(lines, 'BOX BOUNDS') - bounds = np.zeros([3,2]) + +def get_dumpbox(lines): + blk, h = _get_block(lines, "BOX BOUNDS") + bounds = np.zeros([3, 2]) tilt = np.zeros([3]) - load_tilt = 'xy xz yz' in h - for dd in range(3) : + load_tilt = "xy xz yz" in h + for dd in range(3): info = [float(jj) for jj in blk[dd].split()] bounds[dd][0] = info[0] bounds[dd][1] = info[1] - if load_tilt : + if load_tilt: tilt[dd] = info[2] return bounds, tilt -def dumpbox2box(bounds, tilt) : + +def dumpbox2box(bounds, tilt): xy = tilt[0] xz = tilt[1] yz = tilt[2] - xlo = bounds[0][0] - min(0.0,xy,xz,xy+xz) - xhi = bounds[0][1] - max(0.0,xy,xz,xy+xz) - ylo = bounds[1][0] - min(0.0,yz) - yhi = bounds[1][1] - max(0.0,yz) + xlo = bounds[0][0] - min(0.0, xy, xz, xy + xz) + xhi = bounds[0][1] - max(0.0, xy, xz, xy + xz) + ylo = bounds[1][0] - min(0.0, yz) + yhi = bounds[1][1] - max(0.0, yz) zlo = bounds[2][0] zhi = bounds[2][1] info = [[xlo, xhi], [ylo, yhi], [zlo, zhi]] return lmp.lmpbox2box(info, tilt) -def box2dumpbox(orig, box) : + +def box2dumpbox(orig, box): lohi, tilt = lmp.box2lmpbox(orig, box) xy = tilt[0] xz = tilt[1] yz = tilt[2] - bounds = np.zeros([3,2]) - bounds[0][0] = lohi[0][0] + min(0.0,xy,xz,xy+xz) - bounds[0][1] = lohi[0][1] + max(0.0,xy,xz,xy+xz) - bounds[1][0] = lohi[1][0] + min(0.0,yz) - bounds[1][1] = lohi[1][1] + max(0.0,yz) + bounds = np.zeros([3, 2]) + bounds[0][0] = lohi[0][0] + min(0.0, xy, xz, xy + xz) + bounds[0][1] = lohi[0][1] + max(0.0, xy, xz, xy + xz) + bounds[1][0] = lohi[1][0] + min(0.0, yz) + bounds[1][1] = lohi[1][1] + max(0.0, yz) bounds[2][0] = lohi[2][0] bounds[2][1] = lohi[2][1] return bounds, tilt -def load_file(fname, begin = 0, step = 1) : +def load_file(fname: FileType, begin=0, step=1): lines = [] buff = [] cc = -1 - with open(fname) as fp: + with open_file(fname) as fp: while True: - line = fp.readline().rstrip('\n') - if not line : - if cc >= begin and (cc - begin) % step == 0 : + line = fp.readline().rstrip("\n") + if not line: + if cc >= begin and (cc - begin) % step == 0: lines += buff buff = [] cc += 1 return lines - if 'ITEM: TIMESTEP' in line : - if cc >= begin and (cc - begin) % step == 0 : + if "ITEM: TIMESTEP" in line: + if cc >= begin and (cc - begin) % step == 0: lines += buff buff = [] cc += 1 - if cc >= begin and (cc - begin) % step == 0 : + if cc >= begin and (cc - begin) % step == 0: buff.append(line) - -def system_data(lines, type_map = None, type_idx_zero = True) : + +def get_spin_keys(inputfile): + """ + Read input file and get the keys for spin info in dump. + + Parameters + ---------- + inputfile : str + Path to the input file. + + Returns + ------- + list or None + List of spin info keys if found, None otherwise. + """ + if inputfile is None: + return None + + if not os.path.isfile(inputfile): + warnings.warn(f"Input file {inputfile} not found.") + return None + + with open(inputfile) as f: + for line in f.readlines(): + ls = line.split() + if ( + len(ls) > 7 + and ls[0] == "compute" + and all(key in ls for key in ["sp", "spx", "spy", "spz"]) + ): + compute_name = ls[1] + return [ + f"c_{compute_name}[{ls.index(key) - 3}]" + for key in ["sp", "spx", "spy", "spz"] + ] + + return None + + +def get_spin(lines, spin_keys): + """ + Get the spin info from the dump file. + + Parameters + ---------- + lines : list + The content of the dump file. + spin_keys : list + The keys for spin info in dump file. + the spin info is stored in sp, spx, spy, spz or spin_keys, which is the spin norm and the spin vector + 1 1 0.00141160 5.64868599 0.01005602 1.54706291 0.00000000 0.00000000 1.00000000 -1.40772100 -2.03739417 -1522.64797384 -0.00397809 -0.00190426 -0.00743976 + """ + blk, head = _get_block(lines, "ATOMS") + heads = head.split() + + if spin_keys is not None and all(i in heads for i in spin_keys): + key = spin_keys + else: + return None + + try: + idx_id = heads.index("id") - 2 + idx_sp, idx_spx, idx_spy, idx_spz = (heads.index(k) - 2 for k in key) + + norm = [] + vec = [] + atom_ids = [] + for line in blk: + words = line.split() + norm.append([float(words[idx_sp])]) + vec.append( + [float(words[idx_spx]), float(words[idx_spy]), float(words[idx_spz])] + ) + atom_ids.append(int(words[idx_id])) + + spin = np.array(norm) * np.array(vec) + atom_ids, spin = zip(*sorted(zip(atom_ids, spin))) + return np.array(spin) + except (ValueError, IndexError) as e: + warnings.warn(f"Error processing spin data: {str(e)}") + return None + + +def system_data( + lines, type_map=None, type_idx_zero=True, unwrap=False, input_file=None +): array_lines = split_traj(lines) lines = array_lines[0] system = {} - system['atom_numbs'] = get_natoms_vec(lines) - system['atom_names'] = [] - if type_map == None : - for ii in range(len(system['atom_numbs'])) : - system['atom_names'].append('TYPE_%d' % ii) - else : - assert(len(type_map) >= len(system['atom_numbs'])) - for ii in range(len(system['atom_numbs'])) : - system['atom_names'].append(type_map[ii]) + system["atom_numbs"] = get_natoms_vec(lines) + system["atom_names"] = [] + if type_map is None: + for ii in range(len(system["atom_numbs"])): + system["atom_names"].append("TYPE_%d" % ii) # noqa: UP031 + else: + assert len(type_map) >= len(system["atom_numbs"]) + for ii in range(len(system["atom_numbs"])): + system["atom_names"].append(type_map[ii]) bounds, tilt = get_dumpbox(lines) orig, cell = dumpbox2box(bounds, tilt) - system['orig'] = np.array(orig) - np.array(orig) - system['cells'] = [np.array(cell)] - natoms = sum(system['atom_numbs']) - system['atom_types'] = get_atype(lines, type_idx_zero = type_idx_zero) - system['coords'] = [safe_get_posi(lines, cell, np.array(orig))] - for ii in range(1, len(array_lines)) : + system["orig"] = np.array(orig) - np.array(orig) + system["cells"] = [np.array(cell)] + system["atom_types"] = get_atype(lines, type_idx_zero=type_idx_zero) + system["coords"] = [safe_get_posi(lines, cell, np.array(orig), unwrap)] + spin_keys = get_spin_keys(input_file) + spin = get_spin(lines, spin_keys) + has_spin = False + if spin is not None: + system["spins"] = [spin] + has_spin = True + for ii in range(1, len(array_lines)): bounds, tilt = get_dumpbox(array_lines[ii]) orig, cell = dumpbox2box(bounds, tilt) - system['cells'].append(cell) - system['coords'].append(safe_get_posi(array_lines[ii], cell, np.array(orig))) - system['cells'] = np.array(system['cells']) - system['coords'] = np.array(system['coords']) + system["cells"].append(cell) + atype = get_atype(array_lines[ii], type_idx_zero=type_idx_zero) + # map atom type; a[as[a][as[as[b]]]] = b[as[b][as^{-1}[b]]] = b[id] + idx = np.argsort(atype, kind="stable")[ + np.argsort(np.argsort(system["atom_types"], kind="stable"), kind="stable") + ] + system["coords"].append( + safe_get_posi(array_lines[ii], cell, np.array(orig), unwrap)[idx] + ) + if has_spin: + spin = get_spin(array_lines[ii], spin_keys) + if spin is not None: + system["spins"].append(spin[idx]) + else: + warnings.warn( + f"Warning: spin info is not found in frame {ii}, remove spin info." + ) + system.pop("spins") + has_spin = False + if has_spin: + system["spins"] = np.array(system["spins"]) + system["cells"] = np.array(system["cells"]) + system["coords"] = np.array(system["coords"]) return system -def split_traj(dump_lines) : +def split_traj(dump_lines): marks = [] - for idx,ii in enumerate(dump_lines) : - if 'ITEM: TIMESTEP' in ii : - marks.append(idx) - if len(marks) == 0 : + for idx, ii in enumerate(dump_lines): + if "ITEM: TIMESTEP" in ii: + marks.append(idx) + if len(marks) == 0: return None - elif len(marks) == 1 : + elif len(marks) == 1: return [dump_lines] - else : + else: block_size = marks[1] - marks[0] ret = [] - for ii in marks : - ret.append(dump_lines[ii:ii+block_size]) - # for ii in range(len(marks)-1): + for ii in marks: + ret.append(dump_lines[ii : ii + block_size]) + # for ii in range(len(marks)-1): # assert(marks[ii+1] - marks[ii] == block_size) - return ret + return ret return None -if __name__ == '__main__' : +def from_system_data(system, f_idx=0, timestep=0): + """Convert system data to LAMMPS dump format string. + + Parameters + ---------- + system : dict + System data dictionary containing atoms, coordinates, cell, etc. + f_idx : int, optional + Frame index to dump (default: 0) + timestep : int, optional + Timestep number for the dump (default: 0) + + Returns + ------- + str + LAMMPS dump format string + """ + ret = "" + + # Get basic system info + natoms = sum(system["atom_numbs"]) + coords = system["coords"][f_idx] + cell = system["cells"][f_idx] + atom_types = system["atom_types"] + orig = system.get("orig", np.zeros(3)) + + # Convert cell to dump format (bounds and tilt) + bounds, tilt = box2dumpbox(orig, cell) + + # Write timestep + ret += "ITEM: TIMESTEP\n" + ret += f"{timestep}\n" + + # Write number of atoms + ret += "ITEM: NUMBER OF ATOMS\n" + ret += f"{natoms}\n" + + # Write box bounds + ret += "ITEM: BOX BOUNDS xy xz yz pp pp pp\n" + ret += f"{bounds[0][0]:.10f} {bounds[0][1]:.10f} {tilt[0]:.10f}\n" + ret += f"{bounds[1][0]:.10f} {bounds[1][1]:.10f} {tilt[1]:.10f}\n" + ret += f"{bounds[2][0]:.10f} {bounds[2][1]:.10f} {tilt[2]:.10f}\n" + + # Write atoms header + ret += "ITEM: ATOMS id type x y z\n" + + # Write atom data + for ii in range(natoms): + atom_id = ii + 1 # LAMMPS uses 1-based indexing + atom_type = atom_types[ii] + 1 # LAMMPS uses 1-based type indexing + x, y, z = coords[ii] + ret += f"{atom_id} {atom_type} {x:.10f} {y:.10f} {z:.10f}\n" + + return ret + + +if __name__ == "__main__": # fname = 'dump.hti' # lines = open(fname).read().split('\n') # # print(get_natoms(lines)) # # print(get_natomtypes(lines)) # # print(get_natoms_vec(lines)) # posi = get_posi(lines) - # dbox, tilt = get_dumpbox(lines) - # orig, box = dumpbox2box(dbox, tilt) # dbox1, tilt1 = box2dumpbox(orig, box) # print(dbox - dbox1) # print(tilt - tilt1) @@ -220,7 +425,9 @@ def split_traj(dump_lines) : # print(box) # np.savetxt('tmp.out', posi - orig, fmt='%.6f') # print(system_data(lines)) - - lines = load_file('conf.5.dump', begin = 0, step = 2) - with open('tmp.out', 'w') as fp: - fp.write('\n'.join(lines)) + lines = load_file("conf_unfold.dump", begin=0, step=1) + al = split_traj(lines) + s = system_data(lines, ["O", "H"]) + # l = np.linalg.norm(s['cells'][1],axis=1) + # p = s['coords'][0] + l + # np.savetxt('p',p,fmt='%1.10f') diff --git a/dpdata/lammps/lmp.py b/dpdata/lammps/lmp.py index c5a82b633..e259aa5c6 100644 --- a/dpdata/lammps/lmp.py +++ b/dpdata/lammps/lmp.py @@ -1,187 +1,588 @@ #!/usr/bin/env python3 +from __future__ import annotations import numpy as np -ptr_float_fmt = '%15.10f' -ptr_int_fmt = '%6d' -ptr_key_fmt = '%15s' +ptr_float_fmt = "%15.10f" +ptr_int_fmt = "%6d" +ptr_key_fmt = "%15s" -def _get_block (lines, keys) : - for idx in range(len(lines)) : - if keys in lines[idx] : +# Mapping of LAMMPS atom styles to their column layouts +# Format: (atom_id_col, atom_type_col, x_col, y_col, z_col, has_molecule_id, has_charge, charge_col) +ATOM_STYLE_COLUMNS = { + "atomic": (0, 1, 2, 3, 4, False, False, None), + "angle": (0, 2, 3, 4, 5, True, False, None), + "bond": (0, 2, 3, 4, 5, True, False, None), + "charge": (0, 1, 3, 4, 5, False, True, 2), + "full": (0, 2, 4, 5, 6, True, True, 3), + "molecular": (0, 2, 3, 4, 5, True, False, None), + "dipole": (0, 1, 3, 4, 5, False, True, 2), + "sphere": (0, 1, 4, 5, 6, False, False, None), +} + + +def detect_atom_style(lines: list[str]) -> str | None: + """Detect LAMMPS atom style from data file content. + + Parameters + ---------- + lines : list + Lines from LAMMPS data file + + Returns + ------- + str or None + Detected atom style, or None if not detected + """ + # Look for atom style in comments after "Atoms" section header + atom_lines = get_atoms(lines) + if not atom_lines: + return None + + # Find the "Atoms" line + for idx, line in enumerate(lines): + if "Atoms" in line: + # Check if there's a comment with atom style after "Atoms" + if "#" in line: + comment_part = line.split("#")[1].strip().lower() + for style in ATOM_STYLE_COLUMNS: + if style in comment_part: + return style + break + + # If no explicit style found, try to infer from first data line + if atom_lines: + first_line = atom_lines[0].split() + num_cols = len(first_line) + + # Try to match based on number of columns and content patterns + # This is a heuristic approach + if num_cols == 5: + # Could be atomic style: atom-ID atom-type x y z + return "atomic" + elif num_cols == 6: + # Could be charge or bond/molecular style + # Try to determine if column 2 (index 2) looks like a charge (float) or type (int) + try: + val = float(first_line[2]) + # If it's a small float, likely a charge + if abs(val) < 10 and val != int(val): + return "charge" + else: + # Likely molecule ID (integer), so bond/molecular style + return "bond" + except ValueError: + return "atomic" # fallback + elif num_cols == 7: + # Could be full style: atom-ID molecule-ID atom-type charge x y z + return "full" + elif num_cols >= 8: + # Could be dipole or sphere style + # For now, default to dipole if we have enough columns + return "dipole" + + return None # Unable to detect + + +def _get_block(lines, keys): + for idx in range(len(lines)): + if keys in lines[idx]: break if idx == len(lines) - 1: return None - idx_s = idx+2 + idx_s = idx + 2 idx = idx_s ret = [] - while True : - if idx == len(lines) or len(lines[idx].split()) == 0 : + while True: + if idx == len(lines) or len(lines[idx].split()) == 0: break - else : + else: ret.append(lines[idx]) idx += 1 return ret -def lmpbox2box(lohi, tilt) : + +def lmpbox2box(lohi, tilt): xy = tilt[0] xz = tilt[1] yz = tilt[2] orig = np.array([lohi[0][0], lohi[1][0], lohi[2][0]]) lens = [] - for dd in range(3) : + for dd in range(3): lens.append(lohi[dd][1] - lohi[dd][0]) xx = [lens[0], 0, 0] yy = [xy, lens[1], 0] - zz= [xz, yz, lens[2]] + zz = [xz, yz, lens[2]] return orig, np.array([xx, yy, zz]) -def box2lmpbox(orig, box) : - lohi = np.zeros([3,2]) - for dd in range(3) : + +def box2lmpbox(orig, box): + lohi = np.zeros([3, 2]) + for dd in range(3): lohi[dd][0] = orig[dd] tilt = np.zeros(3) tilt[0] = box[1][0] tilt[1] = box[2][0] tilt[2] = box[2][1] - lens = np.zeros(3) + lens = np.zeros(3) lens[0] = box[0][0] lens[1] = box[1][1] lens[2] = box[2][2] - for dd in range(3) : + for dd in range(3): lohi[dd][1] = lohi[dd][0] + lens[dd] return lohi, tilt -def get_atoms(lines) : - return _get_block(lines, 'Atoms') -def get_natoms(lines) : - for ii in lines : - if 'atoms' in ii : +def get_atoms(lines): + return _get_block(lines, "Atoms") + + +def get_natoms(lines): + for ii in lines: + if "atoms" in ii: return int(ii.split()[0]) return None -def get_natomtypes(lines) : - for ii in lines : - if 'atom types' in ii : + +def get_natomtypes(lines): + for ii in lines: + if "atom types" in ii: return int(ii.split()[0]) return None -def _atom_info_mol(line) : + +def _atom_info_mol(line): vec = line.split() # idx, mole_type, atom_type, charge, x, y, z - return int(vec[0]), int(vec[1]), int(vec[2]), float(vec[3]), float(vec[4]), float(vec[5]), float(vec[6]) + return ( + int(vec[0]), + int(vec[1]), + int(vec[2]), + float(vec[3]), + float(vec[4]), + float(vec[5]), + float(vec[6]), + ) + -def _atom_info_atom(line) : +def _atom_info_atom(line): vec = line.split() # idx, atom_type, x, y, z return int(vec[0]), int(vec[1]), float(vec[2]), float(vec[3]), float(vec[4]) -def get_natoms_vec(lines) : - atype = get_atype(lines) + +def _atom_info_style(line: str, atom_style: str = "atomic") -> dict[str, int | float]: + """Parse atom information based on the specified atom style. + + Parameters + ---------- + line : str + The atom line from LAMMPS data file + atom_style : str + The LAMMPS atom style (atomic, full, charge, etc.) + + Returns + ------- + dict + Dictionary containing parsed atom information with keys: + 'atom_id', 'atom_type', 'x', 'y', 'z', 'molecule_id' (if present), 'charge' (if present) + """ + if atom_style not in ATOM_STYLE_COLUMNS: + raise ValueError( + f"Unsupported atom style: {atom_style}. Supported styles: {list(ATOM_STYLE_COLUMNS.keys())}" + ) + + vec = line.split() + columns = ATOM_STYLE_COLUMNS[atom_style] + + result = { + "atom_id": int(vec[columns[0]]), + "atom_type": int(vec[columns[1]]), + "x": float(vec[columns[2]]), + "y": float(vec[columns[3]]), + "z": float(vec[columns[4]]), + } + + # Add molecule ID if present + if columns[5]: # has_molecule_id + result["molecule_id"] = int( + vec[1] + ) # molecule ID is always in column 1 when present + + # Add charge if present + if columns[6]: # has_charge + result["charge"] = float(vec[columns[7]]) # charge_col + + return result + + +def get_natoms_vec(lines: list[str], atom_style: str = "atomic") -> list[int]: + """Get number of atoms for each atom type. + + Parameters + ---------- + lines : list + Lines from LAMMPS data file + atom_style : str + The LAMMPS atom style + + Returns + ------- + list + Number of atoms for each atom type + """ + atype = get_atype(lines, atom_style=atom_style) natoms_vec = [] natomtypes = get_natomtypes(lines) - for ii in range(natomtypes) : - natoms_vec.append(sum(atype == ii+1)) - assert (sum(natoms_vec) == get_natoms(lines)) + for ii in range(natomtypes): + natoms_vec.append(sum(atype == ii + 1)) + assert sum(natoms_vec) == get_natoms(lines) return natoms_vec -def get_atype(lines, type_idx_zero = False) : - alines = get_atoms(lines) + +def get_atype( + lines: list[str], type_idx_zero: bool = False, atom_style: str = "atomic" +) -> np.ndarray: + """Get atom types from LAMMPS data file. + + Parameters + ---------- + lines : list + Lines from LAMMPS data file + type_idx_zero : bool + Whether to use zero-based indexing for atom types + atom_style : str + The LAMMPS atom style + + Returns + ------- + np.ndarray + Array of atom types + """ + alines = get_atoms(lines) atype = [] - for ii in alines : - # idx, mt, at, q, x, y, z = _atom_info_mol(ii) - idx, at, x, y, z = _atom_info_atom(ii) - if type_idx_zero : - atype.append(at-1) + for ii in alines: + atom_info = _atom_info_style(ii, atom_style) + at = atom_info["atom_type"] + if type_idx_zero: + atype.append(at - 1) else: atype.append(at) - return np.array(atype, dtype = int) + return np.array(atype, dtype=int) + + +def get_posi(lines: list[str], atom_style: str = "atomic") -> np.ndarray: + """Get atomic positions from LAMMPS data file. -def get_posi(lines) : + Parameters + ---------- + lines : list + Lines from LAMMPS data file + atom_style : str + The LAMMPS atom style + + Returns + ------- + np.ndarray + Array of atomic positions + """ atom_lines = get_atoms(lines) posis = [] - for ii in atom_lines : - # posis.append([float(jj) for jj in ii.split()[4:7]]) - posis.append([float(jj) for jj in ii.split()[2:5]]) + for ii in atom_lines: + atom_info = _atom_info_style(ii, atom_style) + posis.append([atom_info["x"], atom_info["y"], atom_info["z"]]) return np.array(posis) -def get_lmpbox(lines) : + +def get_charges(lines: list[str], atom_style: str = "atomic") -> np.ndarray | None: + """Get atomic charges from LAMMPS data file if the atom style supports charges. + + Parameters + ---------- + lines : list + Lines from LAMMPS data file + atom_style : str + The LAMMPS atom style + + Returns + ------- + np.ndarray or None + Array of atomic charges if atom style has charges, None otherwise + """ + if atom_style not in ATOM_STYLE_COLUMNS: + raise ValueError(f"Unsupported atom style: {atom_style}") + + # Check if this atom style has charges + if not ATOM_STYLE_COLUMNS[atom_style][6]: # has_charge + return None + + atom_lines = get_atoms(lines) + charges = [] + for ii in atom_lines: + atom_info = _atom_info_style(ii, atom_style) + charges.append(atom_info["charge"]) + return np.array(charges) + + +def get_spins(lines: list[str], atom_style: str = "atomic") -> np.ndarray | None: + atom_lines = get_atoms(lines) + if len(atom_lines[0].split()) < 8: + return None + spins_ori = [] + spins_norm = [] + for ii in atom_lines: + iis = ii.split() + spins_ori.append([float(jj) for jj in iis[5:8]]) + spins_norm.append([float(iis[-1])]) + return np.array(spins_ori) * np.array(spins_norm) + + +def get_lmpbox(lines): box_info = [] tilt = np.zeros(3) - for ii in lines : - if 'xlo' in ii and 'xhi' in ii : + for ii in lines: + if "xlo" in ii and "xhi" in ii: box_info.append([float(ii.split()[0]), float(ii.split()[1])]) break - for ii in lines : - if 'ylo' in ii and 'yhi' in ii : + for ii in lines: + if "ylo" in ii and "yhi" in ii: box_info.append([float(ii.split()[0]), float(ii.split()[1])]) break - for ii in lines : - if 'zlo' in ii and 'zhi' in ii : + for ii in lines: + if "zlo" in ii and "zhi" in ii: box_info.append([float(ii.split()[0]), float(ii.split()[1])]) break - for ii in lines : - if 'xy' in ii and 'xz' in ii and 'yz' in ii : + for ii in lines: + if "xy" in ii and "xz" in ii and "yz" in ii: tilt = np.array([float(jj) for jj in ii.split()[0:3]]) return box_info, tilt -def system_data(lines, type_map = None, type_idx_zero = True) : +def system_data( + lines: list[str], + type_map: list[str] | None = None, + type_idx_zero: bool = True, + atom_style: str = "atomic", +) -> dict: + """Parse LAMMPS data file to system data format. + + Parameters + ---------- + lines : list + Lines from LAMMPS data file + type_map : list, optional + Mapping from atom types to element names + type_idx_zero : bool + Whether to use zero-based indexing for atom types + atom_style : str + The LAMMPS atom style (atomic, full, charge, etc.) + + Returns + ------- + dict + System data dictionary + """ system = {} - system['atom_numbs'] = get_natoms_vec(lines) - system['atom_names'] = [] - if type_map == None : - for ii in range(len(system['atom_numbs'])) : - system['atom_names'].append('Type_%d' % ii) - else : - assert(len(type_map) >= len(system['atom_numbs'])) - for ii in range(len(system['atom_numbs'])) : - system['atom_names'].append(type_map[ii]) + system["atom_numbs"] = get_natoms_vec(lines, atom_style=atom_style) + system["atom_names"] = [] + if type_map is None: + for ii in range(len(system["atom_numbs"])): + system["atom_names"].append("Type_%d" % ii) # noqa: UP031 + else: + assert len(type_map) >= len(system["atom_numbs"]) + for ii in range(len(system["atom_numbs"])): + system["atom_names"].append(type_map[ii]) lohi, tilt = get_lmpbox(lines) orig, cell = lmpbox2box(lohi, tilt) - system['orig'] = np.array(orig) - system['cells'] = [np.array(cell)] - natoms = sum(system['atom_numbs']) - system['atom_types'] = get_atype(lines, type_idx_zero = type_idx_zero) - system['coords'] = [get_posi(lines)] - system['cells'] = np.array(system['cells']) - system['coords'] = np.array(system['coords']) + system["orig"] = np.array(orig) + system["cells"] = [np.array(cell)] + natoms = sum(system["atom_numbs"]) + system["atom_types"] = get_atype( + lines, type_idx_zero=type_idx_zero, atom_style=atom_style + ) + system["coords"] = [get_posi(lines, atom_style=atom_style)] + system["cells"] = np.array(system["cells"]) + system["coords"] = np.array(system["coords"]) + + # Add charges if the atom style supports them + charges = get_charges(lines, atom_style=atom_style) + if charges is not None: + system["charges"] = np.array([charges]) + + spins = get_spins(lines, atom_style=atom_style) + if spins is not None: + system["spins"] = np.array([spins]) + return system -def to_system_data(lines, type_map = None, type_idx_zero = True) : - return system_data(lines, type_map = type_map, type_idx_zero = type_idx_zero) - -def from_system_data(system, f_idx = 0) : - ret = '' - ret += '\n' - natoms = sum(system['atom_numbs']) - ntypes = len(system['atom_numbs']) - ret += '%d atoms\n' % natoms - ret += '%d atom types\n' % ntypes - ret += (ptr_float_fmt + ' ' + ptr_float_fmt + ' xlo xhi\n') % (0, system['cells'][f_idx][0][0]) - ret += (ptr_float_fmt + ' ' + ptr_float_fmt + ' ylo yhi\n') % (0, system['cells'][f_idx][1][1]) - ret += (ptr_float_fmt + ' ' + ptr_float_fmt + ' zlo zhi\n') % (0, system['cells'][f_idx][2][2]) - ret += (ptr_float_fmt + ' ' + ptr_float_fmt + ' ' + ptr_float_fmt + ' xy xz yz\n') % \ - (system['cells'][f_idx][1][0], system['cells'][f_idx][2][0], system['cells'][f_idx][2][1]) - ret += '\n' - ret += 'Atoms # atomic\n' - ret += '\n' - coord_fmt = ptr_int_fmt + ' ' + ptr_int_fmt + ' ' + ptr_float_fmt + ' ' + ptr_float_fmt + ' ' + ptr_float_fmt + '\n' - for ii in range(natoms) : - ret += coord_fmt % \ - (ii+1, - system['atom_types'][ii] + 1, - system['coords'][f_idx][ii][0] - system['orig'][0], - system['coords'][f_idx][ii][1] - system['orig'][1], - system['coords'][f_idx][ii][2] - system['orig'][2] - ) + +def to_system_data( + lines: list[str], + type_map: list[str] | None = None, + type_idx_zero: bool = True, + atom_style: str = "atomic", +) -> dict: + """Parse LAMMPS data file to system data format. + + Parameters + ---------- + lines : list + Lines from LAMMPS data file + type_map : list, optional + Mapping from atom types to element names + type_idx_zero : bool + Whether to use zero-based indexing for atom types + atom_style : str + The LAMMPS atom style. If "auto", attempts to detect automatically + from file. Default is "atomic". + + Returns + ------- + dict + System data dictionary + """ + # Attempt automatic detection if requested + if atom_style == "auto": + detected_style = detect_atom_style(lines) + if detected_style: + atom_style = detected_style + else: + atom_style = "atomic" # fallback to default + + return system_data( + lines, type_map=type_map, type_idx_zero=type_idx_zero, atom_style=atom_style + ) + + +def rotate_to_lower_triangle( + cell: np.ndarray, coord: np.ndarray +) -> tuple[np.ndarray, np.ndarray]: + """Rotate the cell to lower triangular and ensure the diagonal elements are non-negative. + + Args: + cell (np.ndarray): The original cell matrix. + coord (np.ndarray): The coordinates of the atoms. + + Returns + ------- + tuple[np.ndarray, np.ndarray]: The rotated cell and adjusted coordinates. + """ + q, _ = np.linalg.qr(cell.T) + cell = np.matmul(cell, q) + coord = np.matmul(coord, q) + + # Ensure the diagonal elements of the cell are non-negative + rot = np.eye(3) + if cell[0][0] < 0: + rot[0][0] = -1 + if cell[1][1] < 0: + rot[1][1] = -1 + if cell[2][2] < 0: + rot[2][2] = -1 + cell = np.matmul(cell, rot) + coord = np.matmul(coord, rot) + return cell, coord + + +def from_system_data(system, f_idx=0): + ret = "" + ret += "\n" + natoms = sum(system["atom_numbs"]) + ntypes = len(system["atom_numbs"]) + cell, coord = rotate_to_lower_triangle( + system["cells"][f_idx], system["coords"][f_idx] + ) + ret += "%d atoms\n" % natoms # noqa: UP031 + ret += "%d atom types\n" % ntypes # noqa: UP031 + ret += (ptr_float_fmt + " " + ptr_float_fmt + " xlo xhi\n") % ( + 0, + cell[0][0], + ) # noqa: UP031 + ret += (ptr_float_fmt + " " + ptr_float_fmt + " ylo yhi\n") % ( + 0, + cell[1][1], + ) # noqa: UP031 + ret += (ptr_float_fmt + " " + ptr_float_fmt + " zlo zhi\n") % ( + 0, + cell[2][2], + ) # noqa: UP031 + ret += ( + ptr_float_fmt + " " + ptr_float_fmt + " " + ptr_float_fmt + " xy xz yz\n" + ) % ( + cell[1][0], + cell[2][0], + cell[2][1], + ) # noqa: UP031 + ret += "\n" + ret += "Atoms # atomic\n" + ret += "\n" + coord_fmt = ( + ptr_int_fmt + + " " + + ptr_int_fmt + + " " + + ptr_float_fmt + + " " + + ptr_float_fmt + + " " + + ptr_float_fmt + + "\n" + ) # noqa: UP031 + + if "spins" in system: + coord_fmt = ( + coord_fmt.strip("\n") + + " " + + ptr_float_fmt + + " " + + ptr_float_fmt + + " " + + ptr_float_fmt + + " " + + ptr_float_fmt + + "\n" + ) # noqa: UP031 + spins_norm = np.linalg.norm(system["spins"][f_idx], axis=1) + for ii in range(natoms): + if "spins" in system: + if spins_norm[ii] != 0: + ret += coord_fmt % ( + ii + 1, + system["atom_types"][ii] + 1, + coord[ii][0] - system["orig"][0], + coord[ii][1] - system["orig"][1], + coord[ii][2] - system["orig"][2], + system["spins"][f_idx][ii][0] / spins_norm[ii], + system["spins"][f_idx][ii][1] / spins_norm[ii], + system["spins"][f_idx][ii][2] / spins_norm[ii], + spins_norm[ii], + ) # noqa: UP031 + else: + ret += coord_fmt % ( + ii + 1, + system["atom_types"][ii] + 1, + coord[ii][0] - system["orig"][0], + coord[ii][1] - system["orig"][1], + coord[ii][2] - system["orig"][2], + system["spins"][f_idx][ii][0], + system["spins"][f_idx][ii][1], + system["spins"][f_idx][ii][2] + 1, + spins_norm[ii], + ) # noqa: UP031 + else: + ret += coord_fmt % ( + ii + 1, + system["atom_types"][ii] + 1, + coord[ii][0] - system["orig"][0], + coord[ii][1] - system["orig"][1], + coord[ii][2] - system["orig"][2], + ) # noqa: UP031 return ret -if __name__ == '__main__' : - fname = 'water-SPCE.data' - lines = open(fname).read().split('\n') +if __name__ == "__main__": + fname = "water-SPCE.data" + lines = open(fname).read().split("\n") bonds, tilt = get_lmpbox(lines) # print(bonds, tilt) orig, box = lmpbox2box(bonds, tilt) diff --git a/dpdata/md/msd.py b/dpdata/md/msd.py index 0286b8abd..dfad95507 100644 --- a/dpdata/md/msd.py +++ b/dpdata/md/msd.py @@ -1,53 +1,58 @@ +from __future__ import annotations + import numpy as np + from .pbc import system_pbc_shift + def _msd(coords, cells, pbc_shift, begin): nframes = cells.shape[0] natoms = coords.shape[1] ff = begin prev_coord = coords[ff] + np.matmul(pbc_shift[ff], cells[ff]) - msds = [0.] - for ff in range(begin+1,nframes) : + msds = [0.0] + for ff in range(begin + 1, nframes): curr_coord = coords[ff] + np.matmul(pbc_shift[ff], cells[ff]) diff_coord = curr_coord - prev_coord msds.append(np.sum(diff_coord * diff_coord) / natoms) return np.array(msds) + def _msd_win(coords, cells, pbc_shift, begin, window): nframes = cells.shape[0] natoms = coords.shape[1] ncoords = np.zeros(coords.shape) msd = np.zeros([window]) - for ff in range(nframes) : - ncoords[ff] = coords[ff] + np.matmul(pbc_shift[ff], cells[ff]) + for ff in range(nframes): + ncoords[ff] = coords[ff] + np.matmul(pbc_shift[ff], cells[ff]) cc = 0 - for ii in range(begin,nframes-window+1) : + for ii in range(begin, nframes - window + 1): start = np.tile(ncoords[ii], (window, 1, 1)) - diff_coord = ncoords[ii:ii+window] - start + diff_coord = ncoords[ii : ii + window] - start diff_coord = np.reshape(diff_coord, [-1, natoms * 3]) - msd += np.sum(diff_coord * diff_coord, axis = 1) / natoms + msd += np.sum(diff_coord * diff_coord, axis=1) / natoms cc += 1 return np.array(msd) / cc -def msd(system, sel = None, begin = 0, window = 0) : - natoms = system.get_natoms() - if sel is None : + +def msd(system, sel=None, begin=0, window=0): + natoms = system.get_natoms() + if sel is None: sel_idx = np.arange(natoms) - else : + else: sel_idx = [] - for ii in range(natoms) : - if sel[ii] : + for ii in range(natoms): + if sel[ii]: sel_idx.append(ii) - sel_idx = np.array(sel_idx, dtype = int) + sel_idx = np.array(sel_idx, dtype=int) nsel = sel_idx.size nframes = system.get_nframes() pbc_shift = system_pbc_shift(system) - coords = system['coords'] - cells = system['cells'] - pbc_shift = pbc_shift[:,sel_idx,:] - coords = coords[:,sel_idx,:] - if window <= 0 : + coords = system["coords"] + cells = system["cells"] + pbc_shift = pbc_shift[:, sel_idx, :] + coords = coords[:, sel_idx, :] + if window <= 0: return _msd(coords, cells, pbc_shift, begin) - else : + else: return _msd_win(coords, cells, pbc_shift, begin, window) - diff --git a/dpdata/md/pbc.py b/dpdata/md/pbc.py index b3318aaf6..e57576615 100644 --- a/dpdata/md/pbc.py +++ b/dpdata/md/pbc.py @@ -1,66 +1,65 @@ +from __future__ import annotations + import numpy as np -def posi_diff(box, r0, r1) : +def posi_diff(box, r0, r1): rbox = np.linalg.inv(box) rbox = rbox.T - p0 = (np.dot(rbox, r0)) - p1 = (np.dot(rbox, r1)) + p0 = np.dot(rbox, r0) + p1 = np.dot(rbox, r1) dp = p0 - p1 shift = np.zeros(3) - for dd in range(3) : - if dp[dd] >= 0.5 : + for dd in range(3): + if dp[dd] >= 0.5: dp[dd] -= 1 - elif dp[dd] < -0.5 : + elif dp[dd] < -0.5: dp[dd] += 1 - dr = np.dot(box.T, dp) + dr = np.dot(box.T, dp) return dr -def posi_shift(box, r0, r1) : +def posi_shift(box, r0, r1): rbox = np.linalg.inv(box) rbox = rbox.T - p0 = (np.dot(rbox, r0)) - p1 = (np.dot(rbox, r1)) + p0 = np.dot(rbox, r0) + p1 = np.dot(rbox, r1) dp = p0 - p1 shift = np.zeros(3) - for dd in range(3) : - if dp[dd] >= 0.5 : + for dd in range(3): + if dp[dd] >= 0.5: shift[dd] -= 1 - elif dp[dd] < -0.5 : + elif dp[dd] < -0.5: shift[dd] += 1 return shift -def dir_coord(coord, box) : +def dir_coord(coord, box): rbox = np.linalg.inv(box) return np.matmul(coord, rbox) -def system_pbc_shift(system) : +def system_pbc_shift(system): f_idx = 0 - prev_ncoord = dir_coord(system['coords'][f_idx], - system['cells' ][f_idx]) - shifts = np.zeros([system.get_nframes(), system.get_natoms(), 3], dtype = int) - curr_shift = np.zeros([system.get_natoms(), 3], dtype = int) + prev_ncoord = dir_coord(system["coords"][f_idx], system["cells"][f_idx]) + shifts = np.zeros([system.get_nframes(), system.get_natoms(), 3], dtype=int) + curr_shift = np.zeros([system.get_natoms(), 3], dtype=int) half = 0.5 * np.ones([system.get_natoms(), 3]) - for ii in range(system.get_nframes()) : - curr_ncoord = dir_coord(system['coords'][ii], - system['cells' ][ii]) + for ii in range(system.get_nframes()): + curr_ncoord = dir_coord(system["coords"][ii], system["cells"][ii]) diff_ncoord = curr_ncoord - prev_ncoord - curr_shift -= (diff_ncoord > half) - curr_shift += (diff_ncoord <-half) + curr_shift -= diff_ncoord > half + curr_shift += diff_ncoord < -half shifts[ii] = np.copy(curr_shift) prev_ncoord = curr_ncoord - return np.array(shifts, dtype = int) + return np.array(shifts, dtype=int) -def apply_pbc(system_coords, system_cells) : +def apply_pbc(system_coords, system_cells): coords = [] nframes = system_cells.shape[0] - for ff in range(nframes) : - ncoord = dir_coord(system_coords[ff], - system_cells[ff]) + for ff in range(nframes): + ncoord = dir_coord(system_coords[ff], system_cells[ff]) ncoord = ncoord % 1 coords.append(np.matmul(ncoord, system_cells[ff])) return np.array(coords) diff --git a/dpdata/md/rdf.py b/dpdata/md/rdf.py index e1fd50a23..b41be525b 100644 --- a/dpdata/md/rdf.py +++ b/dpdata/md/rdf.py @@ -1,25 +1,24 @@ +from __future__ import annotations + import numpy as np -def rdf(sys, - sel_type = [None, None], - max_r = 5, - nbins = 100) : - """ - compute the rdf of a system + +def rdf(sys, sel_type=[None, None], max_r=5, nbins=100): + """Compute the rdf of a system. Parameters ---------- sys : System or LabeledSystem The dpdata system - sel_type: list - List of size 2. The first element specifies the type of the first atom, - while the second element specifies the type of the second atom. - Both elements can be ints or list of ints. + sel_type : list + List of size 2. The first element specifies the type of the first atom, + while the second element specifies the type of the second atom. + Both elements can be ints or list of ints. If the element is None, all types are specified. Examples are sel_type = [0, 0], sel_type = [0, [0, 1]] or sel_type = [0, None] - max_r: float + max_r : float Maximal range of rdf calculation - nbins: int + nbins : int Number of bins for rdf calculation Returns @@ -31,56 +30,60 @@ def rdf(sys, coord: np.array The coordination number up to r """ - return compute_rdf(sys['cells'], sys['coords'], sys['atom_types'], - sel_type = sel_type, - max_r = max_r, - nbins = nbins) + return compute_rdf( + sys["cells"], + sys["coords"], + sys["atom_types"], + sel_type=sel_type, + max_r=max_r, + nbins=nbins, + ) + -def compute_rdf(box, - posis, - atype, - sel_type = [None, None], - max_r = 5, - nbins = 100) : +def compute_rdf(box, posis, atype, sel_type=[None, None], max_r=5, nbins=100): nframes = box.shape[0] xx = None all_rdf = [] all_cod = [] for ii in range(nframes): - xx, rdf, cod = _compute_rdf_1frame(box[ii], posis[ii], atype, sel_type, max_r, nbins) + xx, rdf, cod = _compute_rdf_1frame( + box[ii], posis[ii], atype, sel_type, max_r, nbins + ) all_rdf.append(rdf) all_cod.append(cod) all_rdf = np.array(all_rdf).reshape([nframes, -1]) all_cod = np.array(all_cod).reshape([nframes, -1]) - all_rdf = np.average(all_rdf, axis = 0) - all_cod = np.average(all_cod, axis = 0) + all_rdf = np.average(all_rdf, axis=0) + all_cod = np.average(all_cod, axis=0) return xx, all_rdf, all_cod -def _compute_rdf_1frame(box, - posis, - atype, - sel_type = [None, None], - max_r = 5, - nbins = 100) : - all_types = list(set(list(np.sort(atype)))) + +def _compute_rdf_1frame(box, posis, atype, sel_type=[None, None], max_r=5, nbins=100): + all_types = list(set(list(np.sort(atype, kind="stable")))) if sel_type[0] is None: sel_type[0] = all_types if sel_type[1] is None: sel_type[1] = all_types - if type(sel_type[0]) is not list: + if not isinstance(sel_type[0], list): sel_type[0] = [sel_type[0]] - if type(sel_type[1]) is not list: + if not isinstance(sel_type[1], list): sel_type[1] = [sel_type[1]] natoms = len(posis) + import ase.neighborlist from ase import Atoms - import ase.neighborlist - atoms = Atoms(positions=posis, cell=box, pbc=[1,1,1]) - nlist = ase.neighborlist.NeighborList(max_r, self_interaction=False, bothways=True, primitive=ase.neighborlist.NewPrimitiveNeighborList) + + atoms = Atoms(positions=posis, cell=box, pbc=[1, 1, 1]) + nlist = ase.neighborlist.NeighborList( + max_r, + self_interaction=False, + bothways=True, + primitive=ase.neighborlist.NewPrimitiveNeighborList, + ) nlist.update(atoms) stat = np.zeros(nbins) stat_acc = np.zeros(nbins) hh = max_r / float(nbins) - for ii in range(natoms) : + for ii in range(natoms): # atom "0" if atype[ii] in sel_type[0]: indices, offsets = nlist.get_neighbors(ii) @@ -89,7 +92,7 @@ def _compute_rdf_1frame(box, if atype[jj] in sel_type[1]: posi_jj = atoms.positions[jj] + np.dot(os, atoms.get_cell()) diff = posi_jj - atoms.positions[ii] - dr = np.linalg.norm(diff) + dr = np.linalg.norm(diff) # if (np.linalg.norm(diff- diff_1)) > 1e-12 : # raise RuntimeError si = int(dr / hh) @@ -106,19 +109,21 @@ def _compute_rdf_1frame(box, rho1 = c1 / np.linalg.det(box) # compute coordination number for ii in range(1, nbins): - stat_acc[ii] = stat_acc[ii-1] + stat[ii-1] + stat_acc[ii] = stat_acc[ii - 1] + stat[ii - 1] stat_acc = stat_acc / c0 # compute rdf for ii in range(nbins): - vol = 4./3. * np.pi * ( ((ii+1)*hh) ** 3 - ((ii)*hh) ** 3 ) + vol = 4.0 / 3.0 * np.pi * (((ii + 1) * hh) ** 3 - ((ii) * hh) ** 3) rho = stat[ii] / vol stat[ii] = rho / rho1 / c0 - xx = np.arange(0, max_r-1e-12, hh) + xx = np.arange(0, max_r - 1e-12, hh) return xx, stat, stat_acc -if __name__ == '__main__': + +if __name__ == "__main__": import dpdata - sys = dpdata.System('out.lmp') - xx, stat = rdf(sys, sel_type = [[0], None], max_r = 8, nbins = 100) + + sys = dpdata.System("out.lmp") + xx, stat = rdf(sys, sel_type=[[0], None], max_r=8, nbins=100) res = np.concatenate([xx, stat]).reshape([2, -1]) - np.savetxt('rdf.out', res.T) + np.savetxt("rdf.out", res.T) diff --git a/dpdata/md/water.py b/dpdata/md/water.py index 75ad1ad2d..cda4ad48b 100644 --- a/dpdata/md/water.py +++ b/dpdata/md/water.py @@ -1,115 +1,107 @@ +from __future__ import annotations + import numpy as np -from .pbc import posi_diff -from .pbc import posi_shift - -def compute_bonds (box, - posis, - atype, - oh_sel = [0,1], - max_roh = 1.3, - uniq_hbond = True): - try : - import ase - import ase.neighborlist + +from .pbc import posi_diff, posi_shift + + +def compute_bonds(box, posis, atype, oh_sel=[0, 1], max_roh=1.3, uniq_hbond=True): + try: # nlist implemented by ase - return compute_bonds_ase(box, posis, atype, oh_sel, max_roh, uniq_hbond) + return compute_bonds_ase(box, posis, atype, oh_sel, max_roh, uniq_hbond) except ImportError: # nlist naivly implemented , scales as O(N^2) return compute_bonds_naive(box, posis, atype, oh_sel, max_roh, uniq_hbond) -def compute_bonds_ase(box, - posis, - atype, - oh_sel = [0,1], - max_roh = 1.3, - uniq_hbond = True): +def compute_bonds_ase(box, posis, atype, oh_sel=[0, 1], max_roh=1.3, uniq_hbond=True): natoms = len(posis) + import ase.neighborlist from ase import Atoms - import ase.neighborlist - atoms = Atoms(positions=posis, cell=box, pbc=[1,1,1]) - nlist = ase.neighborlist.NeighborList(max_roh, self_interaction=False, bothways=True, primitive=ase.neighborlist.NewPrimitiveNeighborList) + + atoms = Atoms(positions=posis, cell=box, pbc=[1, 1, 1]) + nlist = ase.neighborlist.NeighborList( + max_roh, + self_interaction=False, + bothways=True, + primitive=ase.neighborlist.NewPrimitiveNeighborList, + ) nlist.update(atoms) bonds = [] o_type = oh_sel[0] h_type = oh_sel[1] - for ii in range(natoms) : + for ii in range(natoms): bonds.append([]) - for ii in range(natoms) : - if atype[ii] == o_type : + for ii in range(natoms): + if atype[ii] == o_type: nn, ss = nlist.get_neighbors(ii) for jj in nn: - if atype[jj] == h_type : + if atype[jj] == h_type: dr = posi_diff(box, posis[ii], posis[jj]) - if np.linalg.norm(dr) < max_roh : + if np.linalg.norm(dr) < max_roh: bonds[ii].append(jj) bonds[jj].append(ii) - if uniq_hbond : - for jj in range(natoms) : - if atype[jj] == h_type : - if len(bonds[jj]) > 1 : + if uniq_hbond: + for jj in range(natoms): + if atype[jj] == h_type: + if len(bonds[jj]) > 1: orig_bonds = bonds[jj] min_bd = 1e10 min_idx = -1 - for ii in bonds[jj] : + for ii in bonds[jj]: dr = posi_diff(box, posis[ii], posis[jj]) drr = np.linalg.norm(dr) # print(ii,jj, posis[ii], posis[jj], drr) - if drr < min_bd : + if drr < min_bd: min_idx = ii min_bd = drr bonds[jj] = [min_idx] orig_bonds.remove(min_idx) # print(min_idx, orig_bonds, bonds[jj]) - for ii in orig_bonds : + for ii in orig_bonds: bonds[ii].remove(jj) return bonds - - -def compute_bonds_naive(box, - posis, - atype, - oh_sel = [0,1], - max_roh = 1.3, - uniq_hbond = True): + + +def compute_bonds_naive(box, posis, atype, oh_sel=[0, 1], max_roh=1.3, uniq_hbond=True): natoms = len(posis) bonds = [] o_type = oh_sel[0] h_type = oh_sel[1] - for ii in range(natoms) : + for ii in range(natoms): bonds.append([]) - for ii in range(natoms) : - if atype[ii] == o_type : - for jj in range(natoms) : - if atype[jj] == h_type : + for ii in range(natoms): + if atype[ii] == o_type: + for jj in range(natoms): + if atype[jj] == h_type: dr = posi_diff(box, posis[ii], posis[jj]) - if np.linalg.norm(dr) < max_roh : + if np.linalg.norm(dr) < max_roh: bonds[ii].append(jj) bonds[jj].append(ii) - if uniq_hbond : - for jj in range(natoms) : - if atype[jj] == h_type : - if len(bonds[jj]) > 1 : + if uniq_hbond: + for jj in range(natoms): + if atype[jj] == h_type: + if len(bonds[jj]) > 1: orig_bonds = bonds[jj] min_bd = 1e10 min_idx = -1 - for ii in bonds[jj] : + for ii in bonds[jj]: dr = posi_diff(box, posis[ii], posis[jj]) drr = np.linalg.norm(dr) # print(ii,jj, posis[ii], posis[jj], drr) - if drr < min_bd : + if drr < min_bd: min_idx = ii min_bd = drr bonds[jj] = [min_idx] orig_bonds.remove(min_idx) # print(min_idx, orig_bonds, bonds[jj]) - for ii in orig_bonds : + for ii in orig_bonds: bonds[ii].remove(jj) return bonds -# def ions_count (atype, -# bonds, +# def ions_count (atype, +# bonds, # oh_sel = [0, 1]) : # no = 0 # noh = 0 @@ -146,10 +138,8 @@ def compute_bonds_naive(box, # raise RuntimeError("unknow case: numb of O bonded to H > 1") # return no, noh, noh2, noh3, nh -def find_ions (atype, - bonds, - oh_sel = [0, 1], - ret_h2o = True) : + +def find_ions(atype, bonds, oh_sel=[0, 1], ret_h2o=True): no = [] noh = [] noh2 = [] @@ -158,37 +148,34 @@ def find_ions (atype, natoms = len(atype) o_type = oh_sel[0] h_type = oh_sel[1] - for ii in range(natoms) : - if atype[ii] == o_type : - if len(bonds[ii] ) == 0 : + for ii in range(natoms): + if atype[ii] == o_type: + if len(bonds[ii]) == 0: no.append(ii) - elif len(bonds[ii] ) == 1 : + elif len(bonds[ii]) == 1: noh.append(ii) - elif len(bonds[ii] ) == 2 : - if ret_h2o : + elif len(bonds[ii]) == 2: + if ret_h2o: noh2.append(ii) - elif len(bonds[ii] ) == 3 : + elif len(bonds[ii]) == 3: noh3.append(ii) - else : + else: raise RuntimeError("unknow case: numb of H bonded to O > 3") - for ii in range(natoms) : - if atype[ii] == h_type : - if len(bonds[ii] ) == 0 : + for ii in range(natoms): + if atype[ii] == h_type: + if len(bonds[ii]) == 0: nh.append(ii) - elif len(bonds[ii] ) == 1 : + elif len(bonds[ii]) == 1: pass - else : + else: raise RuntimeError("unknow case: numb of O bonded to H > 1") return no, noh, noh2, noh3, nh - -def pbc_coords(cells, - coords, - atom_types, - oh_sel = [0, 1], - max_roh = 1.3): - bonds = compute_bonds(cells, coords, atom_types, oh_sel = oh_sel, max_roh = max_roh, uniq_hbond = True) +def pbc_coords(cells, coords, atom_types, oh_sel=[0, 1], max_roh=1.3): + bonds = compute_bonds( + cells, coords, atom_types, oh_sel=oh_sel, max_roh=max_roh, uniq_hbond=True + ) new_coords = np.copy(coords) natoms = len(atom_types) @@ -196,10 +183,9 @@ def pbc_coords(cells, h_type = oh_sel[1] for ii in range(natoms): if atom_types[ii] == o_type: - assert(len(bonds[ii]) == 2), 'O has more than 2 bonded Hs, stop' + assert len(bonds[ii]) == 2, "O has more than 2 bonded Hs, stop" for jj in bonds[ii]: - assert(atom_types[jj] == h_type), 'The atom bonded to O is not H, stop' + assert atom_types[jj] == h_type, "The atom bonded to O is not H, stop" shift = posi_shift(cells, coords[jj], coords[ii]) new_coords[jj] = coords[jj] + np.matmul(shift, cells) return new_coords - diff --git a/dpdata/openmx/__init__.py b/dpdata/openmx/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/dpdata/openmx/omx.py b/dpdata/openmx/omx.py new file mode 100644 index 000000000..aae9b5786 --- /dev/null +++ b/dpdata/openmx/omx.py @@ -0,0 +1,225 @@ +#!/usr/bin/python3 +from __future__ import annotations + +from typing import TYPE_CHECKING + +import numpy as np + +from dpdata.utils import open_file + +if TYPE_CHECKING: + from dpdata.utils import FileType + +from ..unit import ( + EnergyConversion, + ForceConversion, + LengthConversion, + PressureConversion, +) + +ry2ev = EnergyConversion("rydberg", "eV").value() +kbar2evperang3 = PressureConversion("kbar", "eV/angstrom^3").value() + +length_convert = LengthConversion("bohr", "angstrom").value() +energy_convert = EnergyConversion("hartree", "eV").value() +force_convert = ForceConversion("hartree/bohr", "eV/angstrom").value() + +import warnings +from collections import OrderedDict + +### iterout.c from OpenMX soure code: column numbers and physical quantities ### +# /* 1: */ +# /* 2,3,4: */ +# /* 5,6,7: force * +# /* 8: x-component of velocity */ +# /* 9: y-component of velocity */ +# /* 10: z-component of velocity */ +# /* 11: Net charge, electron charge is defined to be negative. */ +# /* 12: magnetic moment (muB) */ +# /* 13,14: angles of spin */ + +# 15: scf_convergence_flag (optional) +# +# 1. Move the declaration of `scf_convergence_flag` in `DFT.c` to `openmx_common.h`. +# 2. Add `scf_convergence_flag` output to the end of `iterout.c` where `*.md` is written. +# 3. Recompile OpenMX. + + +def load_atom(lines): + atom_names = [] + atom_names_mode = False + for line in lines: + if "" in line: + atom_names_mode = False + elif atom_names_mode: + parts = line.split() + atom_names.append(parts[1]) + natoms = len(atom_names) + atom_names_original = atom_names + atom_names = list(OrderedDict.fromkeys(set(atom_names))) # Python>=3.7 + atom_names = sorted( + atom_names, key=atom_names_original.index + ) # Unique ordering of atomic species + ntypes = len(atom_names) + atom_numbs = [0] * ntypes + atom_types = [] + atom_types_mode = False + for line in lines: + if "" in line: + atom_types_mode = False + elif atom_types_mode: + parts = line.split() + for i, atom_name in enumerate(atom_names): + if parts[1] == atom_name: + atom_numbs[i] += 1 + atom_types.append(i) + atom_types = np.array(atom_types) + return atom_names, atom_types, atom_numbs + + +def load_cells(lines): + cell, cells = [], [] + for index, line in enumerate(lines): + if "Cell_Vectors=" in line: + parts = line.split() + if len(parts) == 21: # MD.Type is NVT_NH + cell.append([float(parts[12]), float(parts[13]), float(parts[14])]) + cell.append([float(parts[15]), float(parts[16]), float(parts[17])]) + cell.append([float(parts[18]), float(parts[19]), float(parts[20])]) + elif len(parts) == 16: # MD.Type is Opt + cell.append([float(parts[7]), float(parts[8]), float(parts[9])]) + cell.append([float(parts[10]), float(parts[11]), float(parts[12])]) + cell.append([float(parts[13]), float(parts[14]), float(parts[15])]) + else: + raise RuntimeError( + "Does the file System.Name.md contain unsupported calculation results?" + ) + cells.append(cell) + cell = [] + cells = np.array(cells) + return cells + + +# load atom_names, atom_numbs, atom_types, cells +def load_param_file(fname: FileType, mdname: FileType): + with open_file(fname) as dat_file: + lines = dat_file.readlines() + atom_names, atom_types, atom_numbs = load_atom(lines) + + with open_file(mdname) as md_file: + lines = md_file.readlines() + cells = load_cells(lines) + return atom_names, atom_numbs, atom_types, cells + + +def load_coords(lines, atom_names, natoms): + cnt = 0 + coord, coords = [], [] + for index, line in enumerate(lines): + if "time=" in line: + continue + for atom_name in atom_names: + atom_name += " " + if atom_name in line: + cnt += 1 + parts = line.split() + for_line = [float(parts[1]), float(parts[2]), float(parts[3])] + coord.append(for_line) + # It may be necessary to recompile OpenMX to make scf convergence determination. + if len(parts) == 15 and parts[14] == "0": + warnings.warn("SCF in System.Name.md has not converged!") + if cnt == natoms: + coords.append(coord) + cnt = 0 + coord = [] + coords = np.array(coords) + return coords + + +def load_data(mdname: FileType, atom_names, natoms): + with open_file(mdname) as md_file: + lines = md_file.readlines() + coords = load_coords(lines, atom_names, natoms) + steps = [str(i) for i in range(1, coords.shape[0] + 1)] + return coords, steps + + +def to_system_data(fname: FileType, mdname: FileType): + data = {} + ( + data["atom_names"], + data["atom_numbs"], + data["atom_types"], + data["cells"], + ) = load_param_file(fname, mdname) + data["coords"], steps = load_data( + mdname, + data["atom_names"], + np.sum(data["atom_numbs"]), + ) + data["orig"] = np.zeros(3) + return data, steps + + +def load_energy(lines): + energy = [] + for line in lines: + if "time=" in line: + parts = line.split() + ene_line = float(parts[4]) # Hartree + energy.append(ene_line) + continue + energy = energy_convert * np.array(energy) # Hartree -> eV + return energy + + +def load_force(lines, atom_names, atom_numbs): + cnt = 0 + field, fields = [], [] + for index, line in enumerate(lines): + if "time=" in line: + continue + for atom_name in atom_names: + atom_name += " " + if atom_name in line: + cnt += 1 + parts = line.split() + for_line = [float(parts[4]), float(parts[5]), float(parts[6])] + field.append(for_line) + if cnt == np.sum(atom_numbs): + fields.append(field) + cnt = 0 + field = [] + force = force_convert * np.array(fields) + return force + + +# load energy, force +def to_system_label(fname, mdname): + atom_names, atom_numbs, atom_types, cells = load_param_file(fname, mdname) + with open_file(mdname) as md_file: + lines = md_file.readlines() + energy = load_energy(lines) + force = load_force(lines, atom_names, atom_numbs) + return energy, force + + +if __name__ == "__main__": + file_name = "Cdia" + fname = f"{file_name}.dat" + mdname = f"{file_name}.md" + atom_names, atom_numbs, atom_types, cells = load_param_file(fname, mdname) + coords, steps = load_data(mdname, atom_names, np.sum(atom_numbs)) + data, steps = to_system_data(fname, mdname) + energy, force = to_system_label(fname, mdname) + print(atom_names) + print(atom_numbs) + print(atom_types) + # print(cells.shape) + # print(coords.shape) + # print(len(energy)) + # print(force.shape) diff --git a/dpdata/orca/__init__.py b/dpdata/orca/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/dpdata/orca/output.py b/dpdata/orca/output.py new file mode 100644 index 000000000..a0915162b --- /dev/null +++ b/dpdata/orca/output.py @@ -0,0 +1,73 @@ +from __future__ import annotations + +from typing import TYPE_CHECKING + +import numpy as np + +from dpdata.utils import open_file + +if TYPE_CHECKING: + from dpdata.utils import FileType + + +def read_orca_sp_output( + fn: FileType, +) -> tuple[np.ndarray, np.ndarray, float, np.ndarray]: + """Read from ORCA output. + + Note that both the energy and the gradient should be printed. + + Parameters + ---------- + fn : str + file name + + Returns + ------- + np.ndarray + atomic symbols + np.ndarray + atomic coordinates + float + total potential energy + np.ndarray + atomic forces + """ + coord = None + symbols = None + forces = None + energy = None + with open_file(fn) as f: + flag = 0 + for line in f: + if flag in (1, 3, 4): + flag += 1 + elif flag == 2: + s = line.split() + if not len(s): + flag = 0 + else: + symbols.append(s[0].capitalize()) + coord.append([float(s[1]), float(s[2]), float(s[3])]) + elif flag == 5: + s = line.split() + if not len(s): + flag = 0 + else: + forces.append([float(s[3]), float(s[4]), float(s[5])]) + elif line.startswith("CARTESIAN COORDINATES (ANGSTROEM)"): + # coord + flag = 1 + coord = [] + symbols = [] + elif line.startswith("CARTESIAN GRADIENT"): + flag = 3 + forces = [] + elif line.startswith("FINAL SINGLE POINT ENERGY"): + energy = float(line.split()[-1]) + symbols = np.array(symbols) + forces = -np.array(forces) + coord = np.array(coord) + assert coord.shape == forces.shape + + return symbols, coord, energy, forces diff --git a/dpdata/periodic_table.json b/dpdata/periodic_table.json index 69c55325d..7a055ad6f 100644 --- a/dpdata/periodic_table.json +++ b/dpdata/periodic_table.json @@ -823,4 +823,4 @@ "radius": null, "calculated_radius": null } -} \ No newline at end of file +} diff --git a/dpdata/periodic_table.py b/dpdata/periodic_table.py index df8a50388..e6b56cb0b 100644 --- a/dpdata/periodic_table.py +++ b/dpdata/periodic_table.py @@ -1,38 +1,156 @@ +from __future__ import annotations + +import json from pathlib import Path -from monty.serialization import loadfn,dumpfn -fpdt=str(Path(__file__).absolute().parent / "periodic_table.json") -_pdt=loadfn(fpdt) -ELEMENTS=['H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', \ - 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag',\ - 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb',\ - 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', \ - 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', 'Md', 'No', 'Lr'] +fpdt = Path(__file__).absolute().parent / "periodic_table.json" +with fpdt.open("r") as fpdt: + _pdt = json.load(fpdt) +ELEMENTS = [ + "H", + "He", + "Li", + "Be", + "B", + "C", + "N", + "O", + "F", + "Ne", + "Na", + "Mg", + "Al", + "Si", + "P", + "S", + "Cl", + "Ar", + "K", + "Ca", + "Sc", + "Ti", + "V", + "Cr", + "Mn", + "Fe", + "Co", + "Ni", + "Cu", + "Zn", + "Ga", + "Ge", + "As", + "Se", + "Br", + "Kr", + "Rb", + "Sr", + "Y", + "Zr", + "Nb", + "Mo", + "Tc", + "Ru", + "Rh", + "Pd", + "Ag", + "Cd", + "In", + "Sn", + "Sb", + "Te", + "I", + "Xe", + "Cs", + "Ba", + "La", + "Ce", + "Pr", + "Nd", + "Pm", + "Sm", + "Eu", + "Gd", + "Tb", + "Dy", + "Ho", + "Er", + "Tm", + "Yb", + "Lu", + "Hf", + "Ta", + "W", + "Re", + "Os", + "Ir", + "Pt", + "Au", + "Hg", + "Tl", + "Pb", + "Bi", + "Po", + "At", + "Rn", + "Fr", + "Ra", + "Ac", + "Th", + "Pa", + "U", + "Np", + "Pu", + "Am", + "Cm", + "Bk", + "Cf", + "Es", + "Fm", + "Md", + "No", + "Lr", + "Rf", + "Db", + "Sg", + "Bh", + "Hs", + "Mt", + "Ds", + "Rg", + "Cn", + "Nh", + "Fl", + "Mc", + "Lv", + "Ts", + "Og", +] -class Element: +class Element: def __init__(self, symbol: str): assert symbol in ELEMENTS - self.symbol = "%s" % symbol + self.symbol = f"{symbol}" d = _pdt[symbol] - self._Z = d['atomic_no'] - self._name = d['name'] - self._X = d['X'] - self._mass = d['atomic_mass'] - self._r = d['radius'] + self._Z = d["atomic_no"] + self._name = d["name"] + self._X = d["X"] + self._mass = d["atomic_mass"] + self._r = d["radius"] self._cr = d["calculated_radius"] def __str__(self): return self.symbol def __repr__(self): - return "Element : %s"%self.symbol - + return f"Element : {self.symbol}" + @classmethod - def from_Z(cls,Z): - assert(Z>0) - assert(Z 0 + assert Z < len(ELEMENTS) + return cls(ELEMENTS[Z - 1]) @property def Z(self): diff --git a/dpdata/plugin.py b/dpdata/plugin.py new file mode 100644 index 000000000..9e18e2122 --- /dev/null +++ b/dpdata/plugin.py @@ -0,0 +1,41 @@ +"""Base of plugin systems.""" + +from __future__ import annotations + + +class Plugin: + """A class to register plugins. + + Examples + -------- + >>> example_plugin = Plugin() + >>> @example_plugin.register("xx") + def xxx(): + pass + >>> print(example_plugin.plugins['xx']) + """ + + def __init__(self): + self.plugins = {} + + def register(self, key): + """Register a plugin. + + Parameters + ---------- + key : str + Key of the plugin. + """ + + def decorator(object): + self.plugins[key] = object + return object + + return decorator + + def get_plugin(self, key): + return self.plugins[key] + + def __add__(self, other): + self.plugins.update(other.plugins) + return self diff --git a/dpdata/plugins/3dmol.py b/dpdata/plugins/3dmol.py new file mode 100644 index 000000000..56ec25161 --- /dev/null +++ b/dpdata/plugins/3dmol.py @@ -0,0 +1,51 @@ +from __future__ import annotations + +import numpy as np + +from dpdata.format import Format +from dpdata.xyz.xyz import coord_to_xyz + + +@Format.register("3dmol") +class Py3DMolFormat(Format): + """3DMol format. + + To use this format, py3Dmol should be installed in advance. + """ + + def to_system( + self, + data: dict, + f_idx: int = 0, + size: tuple[int] = (300, 300), + style: dict = {"stick": {}, "sphere": {"radius": 0.4}}, + **kwargs, + ): + """Show 3D structure of a frame in jupyter. + + Parameters + ---------- + data : dict + system data + f_idx : int + frame index to show + size : tuple[int] + (width, height) of the widget + style : dict + style of 3DMol. Read 3DMol documentation for details. + **kwargs : dict + other parameters + + Examples + -------- + >>> system.to_3dmol() + """ + import py3Dmol + + types = np.array(data["atom_names"])[data["atom_types"]] + xyz = coord_to_xyz(data["coords"][f_idx], types) + viewer = py3Dmol.view(width=size[0], height=size[1]) + viewer.addModel(xyz, "xyz") + viewer.setStyle(style.copy()) + viewer.zoomTo() + return viewer diff --git a/dpdata/plugins/__init__.py b/dpdata/plugins/__init__.py new file mode 100644 index 000000000..15634bc0a --- /dev/null +++ b/dpdata/plugins/__init__.py @@ -0,0 +1,25 @@ +from __future__ import annotations + +import importlib +from pathlib import Path + +try: + from importlib import metadata +except ImportError: # for Python<3.8 + import importlib_metadata as metadata + +PACKAGE_BASE = "dpdata.plugins" +NOT_LOADABLE = ("__init__.py",) + +for module_file in Path(__file__).parent.glob("*.py"): + if module_file.name not in NOT_LOADABLE: + module_name = f".{module_file.stem}" + importlib.import_module(module_name, PACKAGE_BASE) + +# https://setuptools.readthedocs.io/en/latest/userguide/entry_point.html +try: + eps = metadata.entry_points(group="dpdata.plugins") +except TypeError: + eps = metadata.entry_points().get("dpdata.plugins", []) +for ep in eps: + plugin = ep.load() diff --git a/dpdata/plugins/abacus.py b/dpdata/plugins/abacus.py new file mode 100644 index 000000000..0423bda58 --- /dev/null +++ b/dpdata/plugins/abacus.py @@ -0,0 +1,120 @@ +from __future__ import annotations + +import os +from typing import TYPE_CHECKING + +import numpy as np + +import dpdata.abacus.md +import dpdata.abacus.relax +import dpdata.abacus.scf +from dpdata.abacus.stru import get_frame_from_stru, make_unlabeled_stru +from dpdata.data_type import Axis, DataType +from dpdata.format import Format +from dpdata.utils import open_file + +if TYPE_CHECKING: + from dpdata.utils import FileType + + +@Format.register("abacus/stru") +@Format.register("stru") +class AbacusSTRUFormat(Format): + def from_system(self, file_name, **kwargs): + data = get_frame_from_stru(file_name) + register_mag_data(data) + return data + + def to_system(self, data, file_name: FileType, frame_idx=0, **kwargs): + """Dump the system into ABACUS STRU format file. + + Parameters + ---------- + data : dict + System data + file_name : str + The output file name + frame_idx : int + The index of the frame to dump + **kwargs : dict + other parameters + """ + stru_string = make_unlabeled_stru( + data=data, + frame_idx=frame_idx, + dest_dir=os.path.dirname(file_name), + **kwargs, + ) + with open_file(file_name, "w") as fp: + fp.write(stru_string) + + +def register_mag_data(data): + if "spins" in data: + dt = DataType( + "spins", + np.ndarray, + (Axis.NFRAMES, Axis.NATOMS, 3), + required=False, + deepmd_name="spin", + ) + dpdata.System.register_data_type(dt) + dpdata.LabeledSystem.register_data_type(dt) + if "force_mags" in data: + dt = DataType( + "force_mags", + np.ndarray, + (Axis.NFRAMES, Axis.NATOMS, 3), + required=False, + deepmd_name="force_mag", + ) + dpdata.System.register_data_type(dt) + dpdata.LabeledSystem.register_data_type(dt) + + +def register_move_data(data): + if "move" in data: + dt = DataType( + "move", + np.ndarray, + (Axis.NFRAMES, Axis.NATOMS, 3), + required=False, + deepmd_name="move", + ) + dpdata.System.register_data_type(dt) + + +@Format.register("abacus/scf") +@Format.register("abacus/pw/scf") +@Format.register("abacus/lcao/scf") +class AbacusSCFFormat(Format): + # @Format.post("rot_lower_triangular") + def from_labeled_system(self, file_name, **kwargs): + data = dpdata.abacus.scf.get_frame(file_name) + register_mag_data(data) + register_move_data(data) + return data + + +@Format.register("abacus/md") +@Format.register("abacus/pw/md") +@Format.register("abacus/lcao/md") +class AbacusMDFormat(Format): + # @Format.post("rot_lower_triangular") + def from_labeled_system(self, file_name, **kwargs): + data = dpdata.abacus.md.get_frame(file_name) + register_mag_data(data) + register_move_data(data) + return data + + +@Format.register("abacus/relax") +@Format.register("abacus/pw/relax") +@Format.register("abacus/lcao/relax") +class AbacusRelaxFormat(Format): + # @Format.post("rot_lower_triangular") + def from_labeled_system(self, file_name, **kwargs): + data = dpdata.abacus.relax.get_frame(file_name) + register_mag_data(data) + register_move_data(data) + return data diff --git a/dpdata/plugins/amber.py b/dpdata/plugins/amber.py new file mode 100644 index 000000000..c51af3465 --- /dev/null +++ b/dpdata/plugins/amber.py @@ -0,0 +1,171 @@ +from __future__ import annotations + +import os +import subprocess as sp +import tempfile + +import dpdata.amber.md +import dpdata.amber.sqm +from dpdata.driver import Driver, Minimizer +from dpdata.format import Format +from dpdata.utils import open_file + + +@Format.register("amber/md") +class AmberMDFormat(Format): + def from_system( + self, + file_name=None, + parm7_file=None, + nc_file=None, + use_element_symbols=None, + **kwargs, + ): + # assume the prefix is the same if the spefic name is not given + if parm7_file is None: + parm7_file = file_name + ".parm7" + if nc_file is None: + nc_file = file_name + ".nc" + return dpdata.amber.md.read_amber_traj( + parm7_file=parm7_file, + nc_file=nc_file, + use_element_symbols=use_element_symbols, + labeled=False, + ) + + def from_labeled_system( + self, + file_name=None, + parm7_file=None, + nc_file=None, + mdfrc_file=None, + mden_file=None, + mdout_file=None, + use_element_symbols=None, + **kwargs, + ): + # assume the prefix is the same if the spefic name is not given + if parm7_file is None: + parm7_file = file_name + ".parm7" + if nc_file is None: + nc_file = file_name + ".nc" + if mdfrc_file is None: + mdfrc_file = file_name + ".mdfrc" + if mden_file is None: + mden_file = file_name + ".mden" + if mdout_file is None: + mdout_file = file_name + ".mdout" + return dpdata.amber.md.read_amber_traj( + parm7_file, nc_file, mdfrc_file, mden_file, mdout_file, use_element_symbols + ) + + +@Format.register("sqm/out") +class SQMOutFormat(Format): + def from_system(self, fname, **kwargs): + """Read from ambertools sqm.out.""" + return dpdata.amber.sqm.parse_sqm_out(fname) + + def from_labeled_system(self, fname, **kwargs): + """Read from ambertools sqm.out.""" + data = dpdata.amber.sqm.parse_sqm_out(fname) + assert "forces" in list(data.keys()), f"No forces in {fname}" + return data + + +@Format.register("sqm/in") +class SQMINFormat(Format): + def to_system(self, data, fname=None, frame_idx=0, **kwargs): + """Generate input files for semi-emperical calculation in sqm software. + + Parameters + ---------- + data : dict + system data + fname : str + output file name + frame_idx : int, default=0 + index of frame to write + **kwargs : dict + other parameters + + Other Parameters + ---------------- + **kwargs : dict + valid parameters are: + qm_theory : str, default=dftb3 + level of theory. Options includes AM1, RM1, MNDO, PM3-PDDG, MNDO-PDDG, + PM3-CARB1, MNDO/d, AM1/d, PM6, DFTB2, DFTB3 + charge : int, default=0 + total charge in electron units + maxcyc : int, default=0 + maximum number of minimization cycles to allow. 0 represents a + single-point calculation + mult : int, default=1 + multiplicity. Only 1 is allowed. + """ + return dpdata.amber.sqm.make_sqm_in(data, fname, frame_idx, **kwargs) + + +@Driver.register("sqm") +class SQMDriver(Driver): + """AMBER sqm program driver. + + Parameters + ---------- + sqm_exec : str, default=sqm + path to sqm program + **kwargs : dict + other arguments to make input files. See :class:`SQMINFormat` + + Examples + -------- + Use DFTB3 method to calculate potential energy: + + >>> labeled_system = system.predict(theory="DFTB3", driver="sqm") + >>> labeled_system['energies'][0] + -15.41111246 + """ + + def __init__(self, sqm_exec: str = "sqm", **kwargs) -> None: + self.sqm_exec = sqm_exec + self.kwargs = kwargs + + def label(self, data: dict) -> dict: + ori_system = dpdata.System(data=data) + labeled_system = dpdata.LabeledSystem() + with tempfile.TemporaryDirectory() as d: + for ii, ss in enumerate(ori_system): + inp_fn = os.path.join(d, "%d.in" % ii) # noqa: UP031 + out_fn = os.path.join(d, "%d.out" % ii) # noqa: UP031 + ss.to("sqm/in", inp_fn, **self.kwargs) + try: + sp.check_output( + [*self.sqm_exec.split(), "-O", "-i", inp_fn, "-o", out_fn] + ) + except sp.CalledProcessError as e: + with open_file(out_fn) as f: + raise RuntimeError( + "Run sqm failed! Output:\n" + f.read() + ) from e + labeled_system.append(dpdata.LabeledSystem(out_fn, fmt="sqm/out")) + return labeled_system.data + + +@Minimizer.register("sqm") +class SQMMinimizer(Minimizer): + """SQM minimizer. + + Parameters + ---------- + maxcyc : int, default=1000 + maximun cycle to minimize + """ + + def __init__(self, maxcyc=1000, *args, **kwargs) -> None: + assert maxcyc > 0, "maxcyc should be more than 0 to minimize" + self.driver = SQMDriver(maxcyc=maxcyc, **kwargs) + + def minimize(self, data: dict) -> dict: + # sqm has minimize feature + return self.driver.label(data) diff --git a/dpdata/plugins/ase.py b/dpdata/plugins/ase.py new file mode 100644 index 000000000..a682569c0 --- /dev/null +++ b/dpdata/plugins/ase.py @@ -0,0 +1,474 @@ +from __future__ import annotations + +import os +from typing import TYPE_CHECKING, Generator + +import numpy as np + +import dpdata +from dpdata.driver import Driver, Minimizer +from dpdata.format import Format + +if TYPE_CHECKING: + import ase + from ase.optimize.optimize import Optimizer + + +@Format.register("ase/structure") +class ASEStructureFormat(Format): + """Format for the `Atomic Simulation Environment `_ (ase). + + ASE supports parsing a few dozen of data formats. As described in i + `the documentation `_, + many of these formats can be determined automatically. + Use the `ase_fmt` keyword argument to supply the format if + automatic detection fails. + """ + + def from_system(self, atoms: ase.Atoms, **kwargs) -> dict: + """Convert ase.Atoms to a System. + + Parameters + ---------- + atoms : ase.Atoms + an ASE Atoms, containing a structure + **kwargs : dict + other parameters + + Returns + ------- + dict + data dict + """ + symbols = atoms.get_chemical_symbols() + atom_names = list(dict.fromkeys(symbols)) + atom_numbs = [symbols.count(symbol) for symbol in atom_names] + atom_types = np.array([atom_names.index(symbol) for symbol in symbols]).astype( + int + ) + cells = atoms.cell[:] + coords = atoms.get_positions() + info_dict = { + "atom_names": atom_names, + "atom_numbs": atom_numbs, + "atom_types": atom_types, + "cells": np.array([cells]), + "coords": np.array([coords]), + "orig": np.zeros(3), + "nopbc": not np.any(atoms.get_pbc()), + } + return info_dict + + def from_labeled_system(self, atoms: ase.Atoms, **kwargs) -> dict: + """Convert ase.Atoms to a LabeledSystem. Energies and forces + are calculated by the calculator. + + Note that this method will try to load virials from either virial field or converted from stress tensor. + + Parameters + ---------- + atoms : ase.Atoms + an ASE Atoms, containing a structure + **kwargs : dict + other parameters + + Returns + ------- + dict + data dict + + Raises + ------ + RuntimeError + ASE will raise RuntimeError if the atoms does not + have a calculator + """ + from ase.calculators.calculator import PropertyNotImplementedError + + info_dict = self.from_system(atoms) + try: + energies = atoms.get_potential_energy(force_consistent=True) + except PropertyNotImplementedError: + energies = atoms.get_potential_energy() + forces = atoms.get_forces() + info_dict = { + **info_dict, + "energies": np.array([energies]), + "forces": np.array([forces]), + } + + # try to get virials from different sources + virials = atoms.info.get("virial") + if virials is None: + try: + stress = atoms.get_stress(voigt=False) + except PropertyNotImplementedError: + pass + else: + virials = -atoms.get_volume() * stress + if virials is not None: + info_dict["virials"] = np.array([virials]) + + return info_dict + + def from_multi_systems( + self, + file_name: str, + begin: int | None = None, + end: int | None = None, + step: int | None = None, + ase_fmt: str | None = None, + **kwargs, + ) -> Generator[ase.Atoms, None, None]: + """Convert a ASE supported file to ASE Atoms. + + It will finally be converted to MultiSystems. + + Parameters + ---------- + file_name : str + path to file + begin : int, optional + begin frame index + end : int, optional + end frame index + step : int, optional + frame index step + ase_fmt : str, optional + ASE format. See the ASE documentation about supported formats + **kwargs : dict + other parameters + + Yields + ------ + ase.Atoms + ASE atoms in the file + """ + import ase.io + + frames = ase.io.read(file_name, format=ase_fmt, index=slice(begin, end, step)) + yield from frames + + def to_system(self, data, **kwargs) -> list[ase.Atoms]: + """Convert System to ASE Atom obj.""" + from ase import Atoms + + structures = [] + species = [data["atom_names"][tt] for tt in data["atom_types"]] + + for ii in range(data["coords"].shape[0]): + structure = Atoms( + symbols=species, + positions=data["coords"][ii], + pbc=not data.get("nopbc", False), + cell=data["cells"][ii], + ) + structures.append(structure) + + return structures + + def to_labeled_system(self, data, *args, **kwargs) -> list[ase.Atoms]: + """Convert System to ASE Atoms object.""" + from ase import Atoms + from ase.calculators.singlepoint import SinglePointCalculator + + structures = [] + species = [data["atom_names"][tt] for tt in data["atom_types"]] + for ii in range(data["coords"].shape[0]): + structure = Atoms( + symbols=species, + positions=data["coords"][ii], + pbc=not data.get("nopbc", False), + cell=data["cells"][ii], + ) + + results = {"energy": data["energies"][ii]} + if "forces" in data: + results["forces"] = data["forces"][ii] + if "virials" in data: + # convert to GPa as this is ase convention + # v_pref = 1 * 1e4 / 1.602176621e6 + vol = structure.get_volume() + # results['stress'] = data["virials"][ii] / (v_pref * vol) + stress33 = -data["virials"][ii] / vol + results["stress"] = np.array( + [ + stress33[0][0], + stress33[1][1], + stress33[2][2], + stress33[1][2], + stress33[0][2], + stress33[0][1], + ] + ) + + structure.calc = SinglePointCalculator(structure, **results) + structures.append(structure) + + return structures + + +@Format.register("ase/traj") +class ASETrajFormat(Format): + """Format for the ASE's trajectory format `_ (ase).' + a `traj' contains a sequence of frames, each of which is an `Atoms' object. + """ + + def from_system( + self, + file_name: str, + begin: int | None = 0, + end: int | None = None, + step: int | None = 1, + **kwargs, + ) -> dict: + """Read ASE's trajectory file to `System` of multiple frames. + + Parameters + ---------- + file_name : str + ASE's trajectory file + begin : int, optional + begin frame index + end : int, optional + end frame index + step : int, optional + frame index step + **kwargs : dict + other parameters + + Returns + ------- + dict_frames: dict + a dictionary containing data of multiple frames + """ + from ase.io import Trajectory + + traj = Trajectory(file_name) + sub_traj = traj[begin:end:step] + dict_frames = ASEStructureFormat().from_system(sub_traj[0]) + for atoms in sub_traj[1:]: + tmp = ASEStructureFormat().from_system(atoms) + dict_frames["cells"] = np.append(dict_frames["cells"], tmp["cells"][0]) + dict_frames["coords"] = np.append(dict_frames["coords"], tmp["coords"][0]) + + ## Correct the shape of numpy arrays + dict_frames["cells"] = dict_frames["cells"].reshape(-1, 3, 3) + dict_frames["coords"] = dict_frames["coords"].reshape(len(sub_traj), -1, 3) + + return dict_frames + + def from_labeled_system( + self, + file_name: str, + begin: int | None = 0, + end: int | None = None, + step: int | None = 1, + **kwargs, + ) -> dict: + """Read ASE's trajectory file to `System` of multiple frames. + + Parameters + ---------- + file_name : str + ASE's trajectory file + begin : int, optional + begin frame index + end : int, optional + end frame index + step : int, optional + frame index step + **kwargs : dict + other parameters + + Returns + ------- + dict_frames: dict + a dictionary containing data of multiple frames + """ + from ase.io import Trajectory + + traj = Trajectory(file_name) + sub_traj = traj[begin:end:step] + + ## check if the first frame has a calculator + if sub_traj[0].calc is None: + raise ValueError( + "The input trajectory does not contain energies and forces, may not be a labeled system." + ) + + dict_frames = ASEStructureFormat().from_labeled_system(sub_traj[0]) + for atoms in sub_traj[1:]: + tmp = ASEStructureFormat().from_labeled_system(atoms) + dict_frames["cells"] = np.append(dict_frames["cells"], tmp["cells"][0]) + dict_frames["coords"] = np.append(dict_frames["coords"], tmp["coords"][0]) + dict_frames["energies"] = np.append( + dict_frames["energies"], tmp["energies"][0] + ) + if "forces" in tmp.keys() and "forces" in dict_frames.keys(): + dict_frames["forces"] = np.append( + dict_frames["forces"], tmp["forces"][0] + ) + if "virials" in tmp.keys() and "virials" in dict_frames.keys(): + dict_frames["virials"] = np.append( + dict_frames["virials"], tmp["virials"][0] + ) + + ## Correct the shape of numpy arrays + dict_frames["cells"] = dict_frames["cells"].reshape(-1, 3, 3) + dict_frames["coords"] = dict_frames["coords"].reshape(len(sub_traj), -1, 3) + if "forces" in dict_frames.keys(): + dict_frames["forces"] = dict_frames["forces"].reshape(len(sub_traj), -1, 3) + if "virials" in dict_frames.keys(): + dict_frames["virials"] = dict_frames["virials"].reshape(-1, 3, 3) + + return dict_frames + + def to_system(self, data, file_name: str = "confs.traj", **kwargs) -> None: + """Convert System to ASE Atoms object. + + Parameters + ---------- + file_name : str + path to file + """ + from ase.io import Trajectory + + if os.path.isfile(file_name): + os.remove(file_name) + + list_atoms = ASEStructureFormat().to_system(data, **kwargs) + traj = Trajectory(file_name, "a") + _ = [traj.write(atom) for atom in list_atoms] + traj.close() + return + + def to_labeled_system( + self, data, file_name: str = "labeled_confs.traj", *args, **kwargs + ) -> None: + """Convert System to ASE Atoms object. + + Parameters + ---------- + file_name : str + path to file + """ + from ase.io import Trajectory + + if os.path.isfile(file_name): + os.remove(file_name) + + list_atoms = ASEStructureFormat().to_labeled_system(data, *args, **kwargs) + traj = Trajectory(file_name, "a") + _ = [traj.write(atom) for atom in list_atoms] + traj.close() + return + + +@Driver.register("ase") +class ASEDriver(Driver): + """ASE Driver. + + Parameters + ---------- + calculator : ase.calculators.calculator.Calculato + ASE calculator + """ + + def __init__(self, calculator: ase.calculators.calculator.Calculator) -> None: + """Setup the driver.""" + self.calculator = calculator + + def label(self, data: dict) -> dict: + """Label a system data. Returns new data with energy, forces, and virials. + + Parameters + ---------- + data : dict + data with coordinates and atom types + + Returns + ------- + dict + labeled data with energies and forces + """ + # convert data to ase data + system = dpdata.System(data=data) + # list[Atoms] + structures = system.to_ase_structure() + labeled_system = dpdata.LabeledSystem() + for atoms in structures: + atoms.calc = self.calculator + ls = dpdata.LabeledSystem( + atoms, fmt="ase/structure", type_map=data["atom_names"] + ) + labeled_system.append(ls) + return labeled_system.data + + +@Minimizer.register("ase") +class ASEMinimizer(Minimizer): + """ASE minimizer. + + Parameters + ---------- + driver : Driver + dpdata driver + optimizer : type, optional + ase optimizer class + fmax : float, optional, default=5e-3 + force convergence criterion + max_steps : int, optional + max steps to optimize + optimizer_kwargs : dict, optional + other parameters for optimizer + """ + + def __init__( + self, + driver: Driver, + optimizer: type[Optimizer] | None = None, + fmax: float = 5e-3, + max_steps: int | None = None, + optimizer_kwargs: dict = {}, + ) -> None: + self.calculator = driver.ase_calculator + if optimizer is None: + from ase.optimize import LBFGS + + self.optimizer = LBFGS + else: + self.optimizer = optimizer + self.optimizer_kwargs = { + "logfile": None, + **optimizer_kwargs.copy(), + } + self.fmax = fmax + self.max_steps = max_steps + + def minimize(self, data: dict) -> dict: + """Minimize the geometry. + + Parameters + ---------- + data : dict + data with coordinates and atom types + + Returns + ------- + dict + labeled data with minimized coordinates, energies, and forces + """ + system = dpdata.System(data=data) + # list[Atoms] + structures = system.to_ase_structure() + labeled_system = dpdata.LabeledSystem() + for atoms in structures: + atoms.calc = self.calculator + dyn = self.optimizer(atoms, **self.optimizer_kwargs) + dyn.run(fmax=self.fmax, steps=self.max_steps) + ls = dpdata.LabeledSystem( + atoms, fmt="ase/structure", type_map=data["atom_names"] + ) + labeled_system.append(ls) + return labeled_system.data diff --git a/dpdata/plugins/cp2k.py b/dpdata/plugins/cp2k.py new file mode 100644 index 000000000..f5c1b5394 --- /dev/null +++ b/dpdata/plugins/cp2k.py @@ -0,0 +1,53 @@ +from __future__ import annotations + +import glob + +import dpdata.cp2k.output +from dpdata.cp2k.output import Cp2kSystems +from dpdata.format import Format + +string_warning = """ +Hi, you got an error from dpdata, +please check if your cp2k files include full information, +otherwise its version is not supported by dpdata. +Try use dpdata plugin from cp2kdata package, +for details, please refer to +https://robinzyb.github.io/cp2kdata/ +""" + + +@Format.register("cp2k/aimd_output") +class CP2KAIMDOutputFormat(Format): + def from_labeled_system(self, file_name, restart=False, **kwargs): + xyz_file = sorted(glob.glob(f"{file_name}/*pos*.xyz"))[0] + log_file = sorted(glob.glob(f"{file_name}/*.log"))[0] + try: + return tuple(Cp2kSystems(log_file, xyz_file, restart)) + except (StopIteration, RuntimeError) as e: + # StopIteration is raised when pattern match is failed + raise PendingDeprecationWarning(string_warning) from e + + +@Format.register("cp2k/output") +class CP2KOutputFormat(Format): + def from_labeled_system(self, file_name, restart=False, **kwargs): + try: + data = {} + ( + data["atom_names"], + data["atom_numbs"], + data["atom_types"], + data["cells"], + data["coords"], + data["energies"], + data["forces"], + tmp_virial, + ) = dpdata.cp2k.output.get_frames(file_name) + if tmp_virial is not None: + data["virials"] = tmp_virial + return data + # TODO: in the future, we should add exact error type here + # TODO: when pattern match is failed + # TODO: For now just use RuntimeError as a placeholder. + except RuntimeError as e: + raise PendingDeprecationWarning(string_warning) from e diff --git a/dpdata/plugins/deepmd.py b/dpdata/plugins/deepmd.py new file mode 100644 index 000000000..2726e1d46 --- /dev/null +++ b/dpdata/plugins/deepmd.py @@ -0,0 +1,481 @@ +from __future__ import annotations + +import os +from typing import TYPE_CHECKING + +import numpy as np + +import dpdata +import dpdata.deepmd.comp +import dpdata.deepmd.hdf5 +import dpdata.deepmd.mixed +import dpdata.deepmd.raw +from dpdata.data_type import Axis, DataType +from dpdata.driver import Driver +from dpdata.format import Format + +if TYPE_CHECKING: + import h5py + + +def register_spin(): + dt = DataType( + "spins", + np.ndarray, + (Axis.NFRAMES, Axis.NATOMS, 3), + required=False, + deepmd_name="spin", + ) + dpdata.System.register_data_type(dt) + dpdata.LabeledSystem.register_data_type(dt) + + dt = DataType( + "force_mags", + np.ndarray, + (Axis.NFRAMES, Axis.NATOMS, 3), + required=False, + deepmd_name="force_mag", + ) + dpdata.System.register_data_type(dt) + dpdata.LabeledSystem.register_data_type(dt) + + +@Format.register("deepmd") +@Format.register("deepmd/raw") +class DeePMDRawFormat(Format): + def from_system(self, file_name, type_map=None, **kwargs): + register_spin() + return dpdata.deepmd.raw.to_system_data( + file_name, type_map=type_map, labels=False + ) + + def to_system(self, data, file_name, **kwargs): + """Dump the system in deepmd raw format to directory `file_name`.""" + dpdata.deepmd.raw.dump(file_name, data) + + def from_labeled_system(self, file_name, type_map=None, **kwargs): + register_spin() + return dpdata.deepmd.raw.to_system_data( + file_name, type_map=type_map, labels=True + ) + + MultiMode = Format.MultiModes.Directory + + +@Format.register("deepmd/npy") +@Format.register("deepmd/comp") +class DeePMDCompFormat(Format): + def from_system(self, file_name, type_map=None, **kwargs): + register_spin() + return dpdata.deepmd.comp.to_system_data( + file_name, type_map=type_map, labels=False + ) + + def to_system(self, data, file_name, set_size=5000, prec=np.float64, **kwargs): + """Dump the system in deepmd compressed format (numpy binary) to `folder`. + + The frames are firstly split to sets, then dumped to seperated subfolders named as `folder/set.000`, `folder/set.001`, .... + + Each set contains `set_size` frames. + The last set may have less frames than `set_size`. + + Parameters + ---------- + data : dict + System data + file_name : str + The output folder + set_size : int + The size of each set. + prec : {numpy.float32, numpy.float64} + The floating point precision of the compressed data + **kwargs : dict + other parameters + """ + dpdata.deepmd.comp.dump(file_name, data, set_size=set_size, comp_prec=prec) + + def from_labeled_system(self, file_name, type_map=None, **kwargs): + register_spin() + return dpdata.deepmd.comp.to_system_data( + file_name, type_map=type_map, labels=True + ) + + MultiMode = Format.MultiModes.Directory + + +@Format.register("deepmd/npy/mixed") +class DeePMDMixedFormat(Format): + """Mixed type numpy format for DeePMD-kit. + Under this format, systems with the same number of atoms but different formula can be put together + for a larger system, especially when the frame numbers in systems are sparse. + This also helps to mixture the type information together for model training with type embedding network. + + Examples + -------- + Dump a MultiSystems into a mixed type numpy directory: + + >>> import dpdata + >>> dpdata.MultiSystems(*systems).to_deepmd_npy_mixed("mixed_dir") + + Load a mixed type data into a MultiSystems: + + >>> import dpdata + >>> dpdata.MultiSystems().load_systems_from_file("mixed_dir", fmt="deepmd/npy/mixed") + """ + + def from_system_mix(self, file_name, type_map=None, **kwargs): + return dpdata.deepmd.mixed.to_system_data( + file_name, type_map=type_map, labels=False + ) + + def to_system( + self, data, file_name, set_size: int = 2000, prec=np.float64, **kwargs + ): + """Dump the system in deepmd mixed type format (numpy binary) to `folder`. + + The frames were already split to different systems, so these frames can be dumped to one single subfolders + named as `folder/set.000`, containing less than `set_size` frames. + + Parameters + ---------- + data : dict + System data + file_name : str + The output folder + set_size : int, default=2000 + set size + prec : {numpy.float32, numpy.float64} + The floating point precision of the compressed data + **kwargs : dict + other parameters + """ + dpdata.deepmd.mixed.dump(file_name, data, set_size=set_size, comp_prec=prec) + + def from_labeled_system_mix(self, file_name, type_map=None, **kwargs): + return dpdata.deepmd.mixed.to_system_data( + file_name, type_map=type_map, labels=True + ) + + def mix_system(self, *system, type_map, **kwargs): + """Mix the systems into mixed_type ones according to the unified given type_map. + + Parameters + ---------- + *system : System + The systems to mix + type_map : list of str + Maps atom type to name + **kwargs : dict + other parameters + + Returns + ------- + mixed_systems: dict + dict of mixed system with key 'atom_numbs' + """ + return dpdata.deepmd.mixed.mix_system(*system, type_map=type_map, **kwargs) + + def from_multi_systems(self, directory, **kwargs): + register_spin() + sys_dir = [] + for root, dirs, files in os.walk(directory): + if ( + "type_map.raw" in files + ): # mixed_type format systems must have type_map.raw + sys_dir.append(root) + return sys_dir + + MultiMode = Format.MultiModes.Directory + + +@Format.register("deepmd/hdf5") +class DeePMDHDF5Format(Format): + """HDF5 format for DeePMD-kit. + + Examples + -------- + Dump a MultiSystems to a HDF5 file: + + >>> import dpdata + >>> dpdata.MultiSystems().from_deepmd_npy("data").to_deepmd_hdf5("data.hdf5") + """ + + def _from_system( + self, + file_name: str | (h5py.Group | h5py.File), + type_map: list[str], + labels: bool, + ): + """Convert HDF5 file to System or LabeledSystem data. + + This method is used to switch from labeled or non-labeled options. + + Parameters + ---------- + file_name : str or h5py.Group or h5py.File + file name of the HDF5 file or HDF5 object. If it is a string, + hashtag is used to split path to the HDF5 file and the HDF5 group + type_map : dict[str] + type map + labels : bool + if Labeled + + Returns + ------- + dict + System or LabeledSystem data + + Raises + ------ + TypeError + file_name is not str or h5py.Group or h5py.File + """ + import h5py + + register_spin() + + if isinstance(file_name, (h5py.Group, h5py.File)): + return dpdata.deepmd.hdf5.to_system_data( + file_name, "", type_map=type_map, labels=labels + ) + elif isinstance(file_name, str): + s = file_name.split("#") + name = s[1] if len(s) > 1 else "" + with h5py.File(s[0], "r") as f: + return dpdata.deepmd.hdf5.to_system_data( + f, name, type_map=type_map, labels=labels + ) + else: + raise TypeError("Unsupported file_name") + + def from_system( + self, + file_name: str | (h5py.Group | h5py.File), + type_map: list[str] | None = None, + **kwargs, + ) -> dict: + """Convert HDF5 file to System data. + + Parameters + ---------- + file_name : str or h5py.Group or h5py.File + file name of the HDF5 file or HDF5 object. If it is a string, + hashtag is used to split path to the HDF5 file and the HDF5 group + type_map : dict[str] + type map + **kwargs : dict + other parameters + + Returns + ------- + dict + System data + + Raises + ------ + TypeError + file_name is not str or h5py.Group or h5py.File + """ + return self._from_system(file_name, type_map=type_map, labels=False) + + def from_labeled_system( + self, + file_name: str | (h5py.Group | h5py.File), + type_map: list[str] | None = None, + **kwargs, + ) -> dict: + """Convert HDF5 file to LabeledSystem data. + + Parameters + ---------- + file_name : str or h5py.Group or h5py.File + file name of the HDF5 file or HDF5 object. If it is a string, + hashtag is used to split path to the HDF5 file and the HDF5 group + type_map : dict[str] + type map + **kwargs : dict + other parameters + + Returns + ------- + dict + LabeledSystem data + + Raises + ------ + TypeError + file_name is not str or h5py.Group or h5py.File + """ + return self._from_system(file_name, type_map=type_map, labels=True) + + def to_system( + self, + data: dict, + file_name: str | (h5py.Group | h5py.File), + set_size: int = 5000, + comp_prec: np.dtype = np.float64, + **kwargs, + ): + """Convert System data to HDF5 file. + + Parameters + ---------- + data : dict + data dict + file_name : str or h5py.Group or h5py.File + file name of the HDF5 file or HDF5 object. If it is a string, + hashtag is used to split path to the HDF5 file and the HDF5 group + set_size : int, default=5000 + set size + comp_prec : np.dtype + data precision + **kwargs : dict + other parameters + """ + import h5py + + if isinstance(file_name, (h5py.Group, h5py.File)): + dpdata.deepmd.hdf5.dump( + file_name, "", data, set_size=set_size, comp_prec=comp_prec + ) + elif isinstance(file_name, str): + s = file_name.split("#") + name = s[1] if len(s) > 1 else "" + with h5py.File(s[0], "w") as f: + dpdata.deepmd.hdf5.dump( + f, name, data, set_size=set_size, comp_prec=comp_prec + ) + else: + raise TypeError("Unsupported file_name") + + def from_multi_systems(self, directory: str, **kwargs) -> h5py.Group: + """Generate HDF5 groups from a HDF5 file, which will be + passed to `from_system`. + + Parameters + ---------- + directory : str + HDF5 file name + **kwargs : dict + other parameters + + Yields + ------ + h5py.Group + a HDF5 group in the HDF5 file + """ + import h5py + + with h5py.File(directory, "r") as f: + for ff in f.keys(): + yield f[ff] + + def to_multi_systems( + self, formulas: list[str], directory: str, **kwargs + ) -> h5py.Group: + """Generate HDF5 groups, which will be passed to `to_system`. + + Parameters + ---------- + formulas : list[str] + formulas of MultiSystems + directory : str + HDF5 file name + **kwargs : dict + other parameters + + Yields + ------ + h5py.Group + a HDF5 group with the name of formula + """ + import h5py + + with h5py.File(directory, "w") as f: + for ff in formulas: + yield f.create_group(ff) + + +@Driver.register("dp") +@Driver.register("deepmd") +@Driver.register("deepmd-kit") +class DPDriver(Driver): + """DeePMD-kit driver. + + Parameters + ---------- + dp : deepmd.DeepPot or str + The deepmd-kit potential class or the filename of the model. + + Examples + -------- + >>> DPDriver("frozen_model.pb") + """ + + def __init__(self, dp: str) -> None: + try: + # DP 1.x + import deepmd.DeepPot as DeepPot + except ModuleNotFoundError: + # DP 2.x + from deepmd.infer import DeepPot + if not isinstance(dp, DeepPot): + self.dp = DeepPot(dp) + else: + self.dp = dp + self.enable_auto_batch_size = ( + "auto_batch_size" in DeepPot.__init__.__code__.co_varnames + ) + + def label(self, data: dict) -> dict: + """Label a system data by deepmd-kit. Returns new data with energy, forces, and virials. + + Parameters + ---------- + data : dict + data with coordinates and atom types + + Returns + ------- + dict + labeled data with energies and forces + """ + type_map = self.dp.get_type_map() + + ori_sys = dpdata.System.from_dict({"data": data}) + ori_sys_copy = ori_sys.copy() + ori_sys.sort_atom_names(type_map=type_map) + atype = ori_sys["atom_types"] + ori_sys = ori_sys_copy + + if not self.enable_auto_batch_size: + labeled_sys = dpdata.LabeledSystem() + for ss in ori_sys: + coord = ss["coords"].reshape((1, ss.get_natoms() * 3)) + if not ss.nopbc: + cell = ss["cells"].reshape((1, 9)) + else: + cell = None + e, f, v = self.dp.eval(coord, cell, atype) + data = ss.data + data["energies"] = e.reshape((1,)) + data["forces"] = f.reshape((1, ss.get_natoms(), 3)) + data["virials"] = v.reshape((1, 3, 3)) + this_sys = dpdata.LabeledSystem.from_dict({"data": data}) + labeled_sys.append(this_sys) + data = labeled_sys.data + else: + # since v2.0.2, auto batch size is supported + coord = ori_sys.data["coords"].reshape( + (ori_sys.get_nframes(), ori_sys.get_natoms() * 3) + ) + if not ori_sys.nopbc: + cell = ori_sys.data["cells"].reshape((ori_sys.get_nframes(), 9)) + else: + cell = None + e, f, v = self.dp.eval(coord, cell, atype) + data = ori_sys.data.copy() + data["energies"] = e.reshape((ori_sys.get_nframes(),)) + data["forces"] = f.reshape((ori_sys.get_nframes(), ori_sys.get_natoms(), 3)) + data["virials"] = v.reshape((ori_sys.get_nframes(), 3, 3)) + return data diff --git a/dpdata/plugins/dftbplus.py b/dpdata/plugins/dftbplus.py new file mode 100644 index 000000000..247fedc9e --- /dev/null +++ b/dpdata/plugins/dftbplus.py @@ -0,0 +1,63 @@ +from __future__ import annotations + +import numpy as np + +from dpdata.dftbplus.output import read_dftb_plus +from dpdata.format import Format +from dpdata.unit import EnergyConversion, ForceConversion + +energy_convert = EnergyConversion("hartree", "eV").value() +force_convert = ForceConversion("hartree/bohr", "eV/angstrom").value() + + +@Format.register("dftbplus") +class DFTBplusFormat(Format): + """The DFTBplusFormat class handles files in the DFTB+ format. + + This class provides a method to read DFTB+ files from a labeled system and + returns a dictionary containing various properties of the system.For more + information, please refer to the official documentation at the following URL: + https://dftbplus.org/documentation + + Attributes + ---------- + None + + Methods + ------- + from_labeled_system(file_paths, **kwargs): Reads system information from files. + + """ + + def from_labeled_system(self, file_paths, **kwargs): + """Reads system information from the given DFTB+ file paths. + + Parameters + ---------- + file_paths : tuple + A tuple containing the input and output file paths. + - Input file (file_in): Contains information about symbols and coord. + - Output file (file_out): Contains information about energy and force. + **kwargs : dict + other parameters + + """ + file_in, file_out = file_paths + symbols, coord, energy, forces = read_dftb_plus(file_in, file_out) + last_occurrence = {v: i for i, v in enumerate(symbols)} + atom_names = np.array(sorted(np.unique(symbols), key=last_occurrence.get)) + atom_types = np.array([np.where(atom_names == s)[0][0] for s in symbols]) + atom_numbs = np.array([np.sum(atom_types == i) for i in range(len(atom_names))]) + natoms = coord.shape[0] + + return { + "atom_types": atom_types, + "atom_names": list(atom_names), + "atom_numbs": list(atom_numbs), + "coords": coord.reshape((1, natoms, 3)), + "energies": np.array([energy * energy_convert]), + "forces": (forces * force_convert).reshape((1, natoms, 3)), + "cells": np.zeros((1, 3, 3)), + "orig": np.zeros(3), + "nopbc": True, + } diff --git a/dpdata/plugins/fhi_aims.py b/dpdata/plugins/fhi_aims.py new file mode 100644 index 000000000..3c198aff6 --- /dev/null +++ b/dpdata/plugins/fhi_aims.py @@ -0,0 +1,51 @@ +from __future__ import annotations + +import dpdata.fhi_aims.output +from dpdata.format import Format + + +@Format.register("fhi_aims/md") +@Format.register("fhi_aims/output") +class FhiMDFormat(Format): + def from_labeled_system( + self, file_name, md=True, begin=0, step=1, convergence_check=True, **kwargs + ): + data = {} + ( + data["atom_names"], + data["atom_numbs"], + data["atom_types"], + data["cells"], + data["coords"], + data["energies"], + data["forces"], + tmp_virial, + ) = dpdata.fhi_aims.output.get_frames( + file_name, + md=md, + begin=begin, + step=step, + convergence_check=convergence_check, + ) + if tmp_virial is not None: + data["virials"] = tmp_virial + return data + + +@Format.register("fhi_aims/scf") +class FhiSCFFormat(Format): + def from_labeled_system(self, file_name, **kwargs): + data = {} + ( + data["atom_names"], + data["atom_numbs"], + data["atom_types"], + data["cells"], + data["coords"], + data["energies"], + data["forces"], + tmp_virial, + ) = dpdata.fhi_aims.output.get_frames(file_name, md=False, begin=0, step=1) + if tmp_virial is not None: + data["virials"] = tmp_virial + return data diff --git a/dpdata/plugins/gaussian.py b/dpdata/plugins/gaussian.py new file mode 100644 index 000000000..d2c0f7237 --- /dev/null +++ b/dpdata/plugins/gaussian.py @@ -0,0 +1,153 @@ +from __future__ import annotations + +import os +import subprocess as sp +import tempfile +from typing import TYPE_CHECKING + +import numpy as np + +import dpdata.gaussian.fchk +import dpdata.gaussian.gjf +import dpdata.gaussian.log +from dpdata.data_type import Axis, DataType +from dpdata.driver import Driver +from dpdata.format import Format +from dpdata.utils import open_file + +if TYPE_CHECKING: + from dpdata.utils import FileType + + +def register_hessian_data(data): + if "hessian" in data: + dt = DataType( + "hessian", + np.ndarray, + (Axis.NFRAMES, Axis.NATOMS, 3, Axis.NATOMS, 3), + required=False, + deepmd_name="hessian", + ) + dpdata.LabeledSystem.register_data_type(dt) + + +@Format.register("gaussian/log") +class GaussianLogFormat(Format): + def from_labeled_system(self, file_name: FileType, md=False, **kwargs): + try: + return dpdata.gaussian.log.to_system_data(file_name, md=md) + except AssertionError: + return {"energies": [], "forces": [], "nopbc": True} + + +@Format.register("gaussian/fchk") +class GaussianFChkFormat(Format): + def from_labeled_system( + self, file_name: FileType, has_forces=True, has_hessian=True, **kwargs + ): + try: + data = dpdata.gaussian.fchk.to_system_data( + file_name, has_forces=has_forces, has_hessian=has_hessian + ) + register_hessian_data(data) + return data + except AssertionError: + return {"energies": [], "forces": [], "hessian": [], "nopbc": True} + + +@Format.register("gaussian/md") +class GaussianMDFormat(Format): + def from_labeled_system(self, file_name: FileType, **kwargs): + return GaussianLogFormat().from_labeled_system(file_name, md=True) + + +@Format.register("gaussian/gjf") +class GaussiaGJFFormat(Format): + """Gaussian input file.""" + + def from_system(self, file_name: FileType, **kwargs): + """Read Gaussian input file. + + Parameters + ---------- + file_name : str + file name + **kwargs : dict + keyword arguments + """ + with open_file(file_name) as fp: + text = fp.read() + return dpdata.gaussian.gjf.read_gaussian_input(text) + + def to_system(self, data: dict, file_name: FileType, **kwargs): + """Generate Gaussian input file. + + Parameters + ---------- + data : dict + system data + file_name : str + file name + **kwargs : dict + Other parameters to make input files. See :meth:`dpdata.gaussian.gjf.make_gaussian_input` + """ + text = dpdata.gaussian.gjf.make_gaussian_input(data, **kwargs) + with open_file(file_name, "w") as fp: + fp.write(text) + + +@Driver.register("gaussian") +class GaussianDriver(Driver): + """Gaussian driver. + + Note that "force" keyword must be added. If the number of atoms is large, + "Geom=PrintInputOrient" should be added. + + Parameters + ---------- + gaussian_exec : str, default=g16 + path to gaussian program + **kwargs : dict + other arguments to make input files. See :meth:`dpdata.gaussian.gjf.make_gaussian_input` + + Examples + -------- + Use B3LYP method to calculate potential energy of a methane molecule: + + >>> labeled_system = system.predict(keywords="force b3lyp/6-31g**", driver="gaussian") + >>> labeled_system['energies'][0] + -1102.714590995794 + """ + + def __init__(self, gaussian_exec: str = "g16", **kwargs) -> None: + self.gaussian_exec = gaussian_exec + self.kwargs = kwargs + + def label(self, data: dict) -> dict: + """Label a system data. Returns new data with energy, forces, and virials. + + Parameters + ---------- + data : dict + data with coordinates and atom types + + Returns + ------- + dict + labeled data with energies and forces + """ + ori_system = dpdata.System(data=data) + labeled_system = dpdata.LabeledSystem() + with tempfile.TemporaryDirectory() as d: + for ii, ss in enumerate(ori_system): + inp_fn = os.path.join(d, "%d.gjf" % ii) # noqa: UP031 + out_fn = os.path.join(d, "%d.log" % ii) # noqa: UP031 + ss.to("gaussian/gjf", inp_fn, **self.kwargs) + try: + sp.check_output([*self.gaussian_exec.split(), inp_fn]) + except sp.CalledProcessError as e: + with open_file(out_fn) as f: + out = f.read() + raise RuntimeError("Run gaussian failed! Output:\n" + out) from e + labeled_system.append(dpdata.LabeledSystem(out_fn, fmt="gaussian/log")) + return labeled_system.data diff --git a/dpdata/plugins/gromacs.py b/dpdata/plugins/gromacs.py new file mode 100644 index 000000000..a7066bbcc --- /dev/null +++ b/dpdata/plugins/gromacs.py @@ -0,0 +1,64 @@ +from __future__ import annotations + +from typing import TYPE_CHECKING + +import dpdata.gromacs.gro +from dpdata.format import Format +from dpdata.utils import open_file + +if TYPE_CHECKING: + from dpdata.utils import FileType + + +@Format.register("gro") +@Format.register("gromacs/gro") +class GromacsGroFormat(Format): + def from_system(self, file_name, format_atom_name=True, **kwargs): + """Load gromacs .gro file. + + Parameters + ---------- + file_name : str + The input file name + format_atom_name : bool + Whether to format the atom name + **kwargs : dict + other parameters + """ + return dpdata.gromacs.gro.file_to_system_data( + file_name, format_atom_name=format_atom_name, **kwargs + ) + + def to_system( + self, data, file_name: FileType | None = None, frame_idx=-1, **kwargs + ): + """Dump the system in gromacs .gro format. + + Parameters + ---------- + data : dict + System data + file_name : str or None + The output file name. If None, return the file content as a string + frame_idx : int + The index of the frame to dump + **kwargs : dict + other parameters + """ + assert frame_idx < len(data["coords"]) + if frame_idx == -1: + strs = [] + for idx in range(data["coords"].shape[0]): + gro_str = dpdata.gromacs.gro.from_system_data(data, f_idx=idx, **kwargs) + strs.append(gro_str) + gro_str = "\n".join(strs) + else: + gro_str = dpdata.gromacs.gro.from_system_data( + data, f_idx=frame_idx, **kwargs + ) + + if file_name is None: + return gro_str + else: + with open_file(file_name, "w+") as fp: + fp.write(gro_str) diff --git a/dpdata/plugins/lammps.py b/dpdata/plugins/lammps.py new file mode 100644 index 000000000..b00d4ff0c --- /dev/null +++ b/dpdata/plugins/lammps.py @@ -0,0 +1,193 @@ +from __future__ import annotations + +from typing import TYPE_CHECKING + +import numpy as np + +import dpdata.lammps.dump +import dpdata.lammps.lmp +from dpdata.data_type import Axis, DataType +from dpdata.format import Format +from dpdata.utils import open_file + +if TYPE_CHECKING: + from dpdata.utils import FileType + + +def register_spin(data): + if "spins" in data: + dt = DataType( + "spins", + np.ndarray, + (Axis.NFRAMES, Axis.NATOMS, 3), + required=False, + deepmd_name="spin", + ) + dpdata.System.register_data_type(dt) + + +def register_charge(data: dict) -> None: + if "charges" in data: + dt = DataType( + "charges", + np.ndarray, + (Axis.NFRAMES, Axis.NATOMS), + required=False, + deepmd_name="charge", + ) + dpdata.System.register_data_type(dt) + + +@Format.register("lmp") +@Format.register("lammps/lmp") +class LAMMPSLmpFormat(Format): + @Format.post("shift_orig_zero") + def from_system( + self, file_name: FileType, type_map=None, atom_style="auto", **kwargs + ): + """Load LAMMPS data file to system data format. + + This method supports multiple LAMMPS atom styles with automatic charge extraction + and maintains backward compatibility. The parser can automatically detect the atom + style from the LAMMPS data file header when possible. + + Parameters + ---------- + file_name : str or Path + Path to LAMMPS data file + type_map : list, optional + Mapping from atom types to element names + atom_style : str, optional + The LAMMPS atom style. Default is "auto" which attempts to detect + the style automatically from the file. Can also be explicitly set to: + atomic, full, charge, bond, angle, molecular, dipole, sphere + **kwargs : dict + Other parameters + + Returns + ------- + dict + System data dictionary with additional data based on atom style: + - charges: For styles with charge information (full, charge, dipole) + - molecule_ids: For styles with molecule information (full, bond, angle, molecular) + + Examples + -------- + Load LAMMPS data with automatic detection: + + >>> system = dpdata.System("data.lmp", type_map=["O", "H"]) + + Load with specific atom styles: + + >>> # Full style with charges and molecule IDs + >>> system = dpdata.System("data.lmp", type_map=["O", "H"], atom_style="full") + >>> print(system["charges"]) # Access extracted charges + + >>> # Charge style with charges only + >>> system = dpdata.System("data.lmp", type_map=["O", "H"], atom_style="charge") + + >>> # Bond/molecular styles with molecule IDs + >>> system = dpdata.System("data.lmp", type_map=["O", "H"], atom_style="bond") + + Notes + ----- + Atom Style Column Layouts: + - atomic: atom-ID atom-type x y z (default) + - full: atom-ID molecule-ID atom-type charge x y z + - charge: atom-ID atom-type charge x y z + - bond: atom-ID molecule-ID atom-type x y z + - angle: atom-ID molecule-ID atom-type x y z + - molecular: atom-ID molecule-ID atom-type x y z + - dipole: atom-ID atom-type charge x y z mux muy muz + - sphere: atom-ID atom-type diameter density x y z + """ + with open_file(file_name) as fp: + lines = [line.rstrip("\n") for line in fp] + data = dpdata.lammps.lmp.to_system_data(lines, type_map, atom_style=atom_style) + register_spin(data) + register_charge(data) + return data + + def to_system(self, data, file_name: FileType, frame_idx=0, **kwargs): + """Dump the system in lammps data format. + + Parameters + ---------- + data : dict + System data + file_name : str + The output file name + frame_idx : int + The index of the frame to dump + **kwargs : dict + other parameters + """ + assert frame_idx < len(data["coords"]) + w_str = dpdata.lammps.lmp.from_system_data(data, frame_idx) + with open_file(file_name, "w") as fp: + fp.write(w_str) + + +@Format.register("dump") +@Format.register("lammps/dump") +class LAMMPSDumpFormat(Format): + @Format.post("shift_orig_zero") + def from_system( + self, + file_name: str, + type_map: list[str] = None, + begin: int = 0, + step: int = 1, + unwrap: bool = False, + input_file: str = None, + **kwargs, + ): + """Read the data from a lammps dump file. + + Parameters + ---------- + file_name : str + The dump file name + type_map : List[str], optional + The atom type list + begin : int, optional + The begin step + step : int, optional + The step + unwrap : bool, optional + Whether to unwrap the coordinates + input_file : str, optional + The input file name + + Returns + ------- + dict + The system data + """ + lines = dpdata.lammps.dump.load_file(file_name, begin=begin, step=step) + data = dpdata.lammps.dump.system_data( + lines, type_map, unwrap=unwrap, input_file=input_file + ) + register_spin(data) + return data + + def to_system(self, data, file_name: FileType, frame_idx=0, timestep=0, **kwargs): + """Dump the system in LAMMPS dump format. + + Parameters + ---------- + data : dict + System data + file_name : str + The output file name + frame_idx : int + The index of the frame to dump + timestep : int + The timestep number for the dump + **kwargs : dict + other parameters + """ + assert frame_idx < len(data["coords"]) + w_str = dpdata.lammps.dump.from_system_data(data, frame_idx, timestep) + with open_file(file_name, "w") as fp: + fp.write(w_str) diff --git a/dpdata/plugins/list.py b/dpdata/plugins/list.py new file mode 100644 index 000000000..f70368836 --- /dev/null +++ b/dpdata/plugins/list.py @@ -0,0 +1,24 @@ +from __future__ import annotations + +from dpdata.format import Format + + +@Format.register("list") +class ListFormat(Format): + def to_system(self, data, **kwargs): + """Convert system to list, usefull for data collection.""" + from dpdata import LabeledSystem, System + + if "forces" in data: + system = LabeledSystem(data=data) + else: + system = System(data=data) + if len(system) == 0: + return [] + if len(system) == 1: + return [system] + else: + systems = [] + for ii in range(len(system)): + systems.append(system.sub_system([ii])) + return systems diff --git a/dpdata/plugins/n2p2.py b/dpdata/plugins/n2p2.py new file mode 100644 index 000000000..f9974fbab --- /dev/null +++ b/dpdata/plugins/n2p2.py @@ -0,0 +1,203 @@ +from __future__ import annotations + +from typing import TYPE_CHECKING + +import numpy as np + +from dpdata.format import Format +from dpdata.utils import open_file + +if TYPE_CHECKING: + from dpdata.utils import FileType + +from ..unit import EnergyConversion, ForceConversion, LengthConversion + +length_convert = LengthConversion("bohr", "angstrom").value() +energy_convert = EnergyConversion("hartree", "eV").value() +force_convert = ForceConversion("hartree/bohr", "eV/angstrom").value() + + +def match_indices(atype1, atype2): + # Ensure atype2 is a numpy array for efficient operations + atype2 = np.array(atype2) + # Placeholder for matched indices + matched_indices = [] + # Track used indices to handle duplicates + used_indices = set() + + # Iterate over each element in atype1 + for element in atype1: + # Find all indices of the current element in atype2 + # np.where returns a tuple, so [0] is used to access the array of indices + indices = np.where(atype2 == element)[0] + + # Find the first unused index + for index in indices: + if index not in used_indices: + # Add the index to the results and mark it as used + matched_indices.append(index) + used_indices.add(index) + break # Move to the next element in atype1 + + return matched_indices + + +@Format.register("n2p2") +class N2P2Format(Format): + """n2p2. + + This class support the conversion from and to the training data of n2p2 format. + For more information about the n2p2 format, please refer to https://compphysvienna.github.io/n2p2/topics/cfg_file.html + """ + + def from_labeled_system(self, file_name: FileType, **kwargs): + """Read from n2p2 format. + + Parameters + ---------- + file_name : str + file name, i.e. the first argument + **kwargs : dict + keyword arguments that will be passed from the method + + Returns + ------- + data : dict + system data, whose keys are defined in LabeledSystem.DTYPES + """ + cells = [] + coords = [] + atypes = [] + forces = [] + energies = [] + natom0 = None + natoms0 = None + atom_types0 = None + with open_file(file_name) as file: + for line in file: + line = line.strip() # Remove leading/trailing whitespace + if line.lower() == "begin": + current_section = [] # Start a new section + cell = [] + coord = [] + atype = [] + force = [] + energy = None + elif line.lower() == "end": + # If we are at the end of a section, process the section + assert len(coord) == len(atype) == len(force), ( + "Number of atoms, atom types, and forces must match." + ) + + # Check if the number of atoms is consistent across all frames + natom = len(coord) + if natom0 is None: + natom0 = natom + else: + assert natom == natom0, ( + "The number of atoms in all frames must be the same." + ) + + # Check if the number of atoms of each type is consistent across all frames + atype = np.array(atype) + unique_dict = {element: None for element in atype} + unique_atypes = np.array(list(unique_dict.keys())) + unique_atypes_list = list(unique_atypes) + ntypes = len(unique_atypes) + natoms = [len(atype[atype == at]) for at in unique_atypes] + if natoms0 is None: + natoms0 = natoms + else: + assert natoms == natoms0, ( + "The number of atoms of each type in all frames must be the same." + ) + if atom_types0 is None: + atom_types0 = atype + atom_order = match_indices(atom_types0, atype) + + cell = np.array(cell, dtype=float) + coord = np.array(coord, dtype=float)[atom_order] + force = np.array(force, dtype=float)[atom_order] + + cells.append(cell) + coords.append(coord) + forces.append(force) + energies.append(float(energy)) + + current_section = None # Reset for the next section + elif current_section is not None: + # If we are inside a section, append the line to the current section + # current_section.append(line) + line_contents = line.split() + if line_contents[0] == "lattice": + cell.append(line_contents[1:]) + elif line_contents[0] == "atom": + coord.append(line_contents[1:4]) + atype.append(line_contents[4]) + force.append(line_contents[7:10]) + elif line_contents[0] == "energy": + energy = line_contents[1] + + atom_names = unique_atypes_list + atom_numbs = natoms + atom_types = np.zeros(len(atom_types0), dtype=int) + for i in range(ntypes): + atom_types[atom_types0 == unique_atypes_list[i]] = i + + cells = np.array(cells) * length_convert + coords = np.array(coords) * length_convert + forces = np.array(forces) * force_convert + energies = np.array(energies) * energy_convert + + return { + "atom_names": list(atom_names), + "atom_numbs": list(atom_numbs), + "atom_types": atom_types, + "coords": coords, + "cells": cells, + "nopbc": False, + "orig": np.zeros(3), + "energies": energies, + "forces": forces, + } + + def to_labeled_system(self, data, file_name: FileType, **kwargs): + """Write n2p2 format. + + By default, LabeledSystem.to will fallback to System.to. + + Parameters + ---------- + data : dict + system data, whose keys are defined in LabeledSystem.DTYPES + file_name : str + file name, where the data will be written + *args : list + arguments that will be passed from the method + **kwargs : dict + keyword arguments that will be passed from the method + """ + buff = [] + nframe = len(data["energies"]) + natom = len(data["atom_types"]) + atom_names = data["atom_names"] + for frame in range(nframe): + coord = data["coords"][frame] / length_convert + force = data["forces"][frame] / force_convert + energy = data["energies"][frame] / energy_convert + cell = data["cells"][frame] / length_convert + atype = data["atom_types"] + buff.append("begin") + for i in range(3): + buff.append( + f"lattice {cell[i][0]:15.6f} {cell[i][1]:15.6f} {cell[i][2]:15.6f}" + ) + for i in range(natom): + buff.append( + f"atom {coord[i][0]:15.6f} {coord[i][1]:15.6f} {coord[i][2]:15.6f} {atom_names[atype[i]]:>7} {0:15.6f} {0:15.6f} {force[i][0]:15.6e} {force[i][1]:15.6e} {force[i][2]:15.6e}" + ) + buff.append(f"energy {energy:15.6f}") + buff.append(f"charge {0:15.6f}") + buff.append("end") + with open_file(file_name, "w") as fp: + fp.write("\n".join(buff)) diff --git a/dpdata/plugins/openmx.py b/dpdata/plugins/openmx.py new file mode 100644 index 000000000..4e16566dc --- /dev/null +++ b/dpdata/plugins/openmx.py @@ -0,0 +1,72 @@ +from __future__ import annotations + +import dpdata.md.pbc +import dpdata.openmx.omx +from dpdata.format import Format + + +@Format.register("openmx/md") +class OPENMXFormat(Format): + """Format for the `OpenMX `. + + OpenMX (Open source package for Material eXplorer) is a nano-scale material simulation package based on DFT, norm-conserving pseudopotentials, and pseudo-atomic localized basis functions. + + Note that two output files, System.Name.dat and System.Name.md, are required. + + Use the `openmx/md` keyword argument to supply this format. + """ + + @Format.post("rot_lower_triangular") + def from_system(self, file_name: str, **kwargs) -> dict: + """Read from OpenMX output. + + Parameters + ---------- + file_name : str + file name, which is specified by a input file, i.e. System.Name.dat + **kwargs : dict + other parameters + + Returns + ------- + dict + data dict + """ + fname = f"{file_name}.dat" + mdname = f"{file_name}.md" + + data, _ = dpdata.openmx.omx.to_system_data(fname, mdname) + data["coords"] = dpdata.md.pbc.apply_pbc( + data["coords"], + data["cells"], + ) + return data + + @Format.post("rot_lower_triangular") + def from_labeled_system(self, file_name: str, **kwargs) -> dict: + """Read from OpenMX output. + + Parameters + ---------- + file_name : str + file name, which is specified by a input file, i.e. System.Name.dat + **kwargs : dict + other parameters + + Returns + ------- + dict + data dict + """ + fname = f"{file_name}.dat" + mdname = f"{file_name}.md" + + data, cs = dpdata.openmx.omx.to_system_data(fname, mdname) + data["coords"] = dpdata.md.pbc.apply_pbc( + data["coords"], + data["cells"], + ) + data["energies"], data["forces"] = dpdata.openmx.omx.to_system_label( + fname, mdname + ) + return data diff --git a/dpdata/plugins/orca.py b/dpdata/plugins/orca.py new file mode 100644 index 000000000..7a0b806c9 --- /dev/null +++ b/dpdata/plugins/orca.py @@ -0,0 +1,58 @@ +from __future__ import annotations + +from typing import TYPE_CHECKING + +import numpy as np + +from dpdata.format import Format +from dpdata.orca.output import read_orca_sp_output +from dpdata.unit import EnergyConversion, ForceConversion + +if TYPE_CHECKING: + from dpdata.utils import FileType + +energy_convert = EnergyConversion("hartree", "eV").value() +force_convert = ForceConversion("hartree/bohr", "eV/angstrom").value() + + +@Format.register("orca/spout") +class ORCASPOutFormat(Format): + """ORCA single point energy output. + + Note that both the energy and the gradient should be + printed into the output file. + """ + + def from_labeled_system(self, file_name: FileType, **kwargs) -> dict: + """Read from ORCA single point energy output. + + Parameters + ---------- + file_name : FileType + file name + **kwargs + keyword arguments + + Returns + ------- + dict + system data + """ + symbols, coord, energy, forces = read_orca_sp_output(file_name) + + atom_names, atom_types, atom_numbs = np.unique( + symbols, return_inverse=True, return_counts=True + ) + natoms = coord.shape[0] + + return { + "atom_types": atom_types, + "atom_names": list(atom_names), + "atom_numbs": list(atom_numbs), + "coords": coord.reshape((1, natoms, 3)), + "energies": np.array([energy * energy_convert]), + "forces": (forces * force_convert).reshape((1, natoms, 3)), + "cells": np.zeros((1, 3, 3)), + "orig": np.zeros(3), + "nopbc": True, + } diff --git a/dpdata/plugins/psi4.py b/dpdata/plugins/psi4.py new file mode 100644 index 000000000..2bbfc2321 --- /dev/null +++ b/dpdata/plugins/psi4.py @@ -0,0 +1,110 @@ +from __future__ import annotations + +from typing import TYPE_CHECKING + +import numpy as np + +from dpdata.format import Format +from dpdata.psi4.input import write_psi4_input +from dpdata.psi4.output import read_psi4_output +from dpdata.unit import EnergyConversion, ForceConversion +from dpdata.utils import open_file + +if TYPE_CHECKING: + from dpdata.utils import FileType + +energy_convert = EnergyConversion("hartree", "eV").value() +force_convert = ForceConversion("hartree/bohr", "eV/angstrom").value() + + +@Format.register("psi4/out") +class PSI4OutFormat(Format): + """Psi4 output. + + Note that both the energy and the gradient should be + printed into the output file. + """ + + def from_labeled_system(self, file_name: FileType, **kwargs) -> dict: + """Read from Psi4 output. + + Parameters + ---------- + file_name : FileType + file name + **kwargs + keyword arguments + + Returns + ------- + dict + system data + """ + symbols, coord, energy, forces = read_psi4_output(file_name) + + atom_names, atom_types, atom_numbs = np.unique( + symbols, return_inverse=True, return_counts=True + ) + natoms = coord.shape[0] + + return { + "atom_types": atom_types, + "atom_names": list(atom_names), + "atom_numbs": list(atom_numbs), + "coords": (coord).reshape((1, natoms, 3)), + "energies": np.array([energy * energy_convert]), + "forces": (forces * force_convert).reshape((1, natoms, 3)), + "cells": np.zeros((1, 3, 3)), + "orig": np.zeros(3), + "nopbc": True, + } + + +@Format.register("psi4/inp") +class PSI4InputFormat(Format): + """Psi4 input file.""" + + def to_system( + self, + data: dict, + file_name: FileType, + method: str, + basis: str, + charge: int = 0, + multiplicity: int = 1, + frame_idx=0, + **kwargs, + ): + """Write PSI4 input. + + Parameters + ---------- + data : dict + system data + file_name : str + file name + method : str + computational method + basis : str + basis set; see https://psicode.org/psi4manual/master/basissets_tables.html + charge : int, default=0 + charge of system + multiplicity : int, default=1 + multiplicity of system + frame_idx : int, default=0 + The index of the frame to dump + **kwargs + keyword arguments + """ + types = np.array(data["atom_names"])[data["atom_types"]] + with open_file(file_name, "w") as fout: + fout.write( + write_psi4_input( + types=types, + coords=data["coords"][frame_idx], + method=method, + basis=basis, + charge=charge, + multiplicity=multiplicity, + ) + ) diff --git a/dpdata/plugins/pwmat.py b/dpdata/plugins/pwmat.py new file mode 100644 index 000000000..38a5bb297 --- /dev/null +++ b/dpdata/plugins/pwmat.py @@ -0,0 +1,82 @@ +from __future__ import annotations + +from typing import TYPE_CHECKING + +import numpy as np + +import dpdata.pwmat.atomconfig +import dpdata.pwmat.movement +from dpdata.format import Format +from dpdata.utils import open_file + +if TYPE_CHECKING: + from dpdata.utils import FileType + + +@Format.register("movement") +@Format.register("mlmd") +@Format.register("pwmat/movement") +@Format.register("pwmat/mlmd") +@Format.register("pwmat/output") +class PwmatOutputFormat(Format): + @Format.post("rot_lower_triangular") + def from_labeled_system( + self, file_name, begin=0, step=1, convergence_check=True, **kwargs + ): + data = {} + ( + data["atom_names"], + data["atom_numbs"], + data["atom_types"], + data["cells"], + data["coords"], + data["energies"], + tmp_force, + tmp_virial, + ) = dpdata.pwmat.movement.get_frames( + file_name, begin=begin, step=step, convergence_check=convergence_check + ) + if tmp_force is not None: + data["forces"] = tmp_force + if tmp_virial is not None: + data["virials"] = tmp_virial + # scale virial to the unit of eV + if "virials" in data: + v_pref = 1 * 1e3 / 1.602176621e6 + for ii in range(data["coords"].shape[0]): + vol = np.linalg.det(np.reshape(data["cells"][ii], [3, 3])) + data["virials"][ii] *= v_pref * vol + return data + + +@Format.register("atom.config") +@Format.register("final.config") +@Format.register("pwmat/atom.config") +@Format.register("pwmat/final.config") +class PwmatAtomconfigFormat(Format): + @Format.post("rot_lower_triangular") + def from_system(self, file_name: FileType, **kwargs): + with open_file(file_name) as fp: + lines = [line.rstrip("\n") for line in fp] + return dpdata.pwmat.atomconfig.to_system_data(lines) + + def to_system(self, data, file_name: FileType, frame_idx=0, *args, **kwargs): + """Dump the system in pwmat atom.config format. + + Parameters + ---------- + data : dict + The system data + file_name : str + The output file name + frame_idx : int + The index of the frame to dump + *args : list + other parameters + **kwargs : dict + other parameters + """ + assert frame_idx < len(data["coords"]) + w_str = dpdata.pwmat.atomconfig.from_system_data(data, frame_idx) + with open_file(file_name, "w") as fp: + fp.write(w_str) diff --git a/dpdata/plugins/pymatgen.py b/dpdata/plugins/pymatgen.py new file mode 100644 index 000000000..b8099a3ab --- /dev/null +++ b/dpdata/plugins/pymatgen.py @@ -0,0 +1,99 @@ +from __future__ import annotations + +import numpy as np + +import dpdata.pymatgen.molecule +import dpdata.pymatgen.structure +from dpdata.format import Format + + +@Format.register("pymatgen/structure") +class PyMatgenStructureFormat(Format): + def from_system(self, structure, **kwargs) -> dict: + """Convert pymatgen.core.Structure to System. + + Parameters + ---------- + structure : pymatgen.core.Structure + a Pymatgen Structure, containing a structure + **kwargs : dict + other parameters + + Returns + ------- + dict + data dict + """ + return dpdata.pymatgen.structure.from_system_data(structure) + + def to_system(self, data, **kwargs): + """Convert System to Pymatgen Structure obj.""" + structures = [] + try: + from pymatgen.core import Lattice, Structure + except ModuleNotFoundError as e: + raise ImportError("No module pymatgen.Structure") from e + + species = [data["atom_names"][tt] for tt in data["atom_types"]] + pbc = not (data.get("nopbc", False)) + for ii in range(data["coords"].shape[0]): + structure = Structure( + Lattice(data["cells"][ii], pbc=[pbc] * 3), + species, + data["coords"][ii], + coords_are_cartesian=True, + ) + structures.append(structure) + return structures + + +@Format.register("pymatgen/molecule") +class PyMatgenMoleculeFormat(Format): + @Format.post("remove_pbc") + def from_system(self, file_name, **kwargs): + try: + from pymatgen.core import Molecule # noqa: F401 + except ModuleNotFoundError as e: + raise ImportError("No module pymatgen.Molecule") from e + + return dpdata.pymatgen.molecule.to_system_data(file_name) + + def to_system(self, data, **kwargs): + """Convert System to Pymatgen Molecule obj.""" + molecules = [] + try: + from pymatgen.core import Molecule + except ModuleNotFoundError as e: + raise ImportError("No module pymatgen.Molecule") from e + + species = [] + for name, numb in zip(data["atom_names"], data["atom_numbs"]): + species.extend([name] * numb) + data = dpdata.system.remove_pbc(data) + for ii in range(np.array(data["coords"]).shape[0]): + molecule = Molecule(species, data["coords"][ii]) + molecules.append(molecule) + return molecules + + +@Format.register("pymatgen/computedstructureentry") +@Format.register_to("to_pymatgen_ComputedStructureEntry") +class PyMatgenCSEFormat(Format): + def to_labeled_system(self, data, *args, **kwargs): + """Convert System to Pymagen ComputedStructureEntry obj.""" + try: + from pymatgen.entries.computed_entries import ComputedStructureEntry + except ModuleNotFoundError as e: + raise ImportError( + "No module ComputedStructureEntry in pymatgen.entries.computed_entries" + ) from e + + entries = [] + + for ii, structure in enumerate(PyMatgenStructureFormat().to_system(data)): + energy = data["energies"][ii] + csedata = {"forces": data["forces"][ii], "virials": data["virials"][ii]} + + entry = ComputedStructureEntry(structure, energy, data=csedata) + entries.append(entry) + return entries diff --git a/dpdata/plugins/qe.py b/dpdata/plugins/qe.py new file mode 100644 index 000000000..682bb202e --- /dev/null +++ b/dpdata/plugins/qe.py @@ -0,0 +1,55 @@ +from __future__ import annotations + +import dpdata.md.pbc +import dpdata.qe.scf +import dpdata.qe.traj +from dpdata.format import Format + + +@Format.register("qe/cp/traj") +class QECPTrajFormat(Format): + @Format.post("rot_lower_triangular") + def from_system(self, file_name, begin=0, step=1, **kwargs): + data, _ = dpdata.qe.traj.to_system_data( + file_name + ".in", file_name, begin=begin, step=step + ) + data["coords"] = dpdata.md.pbc.apply_pbc( + data["coords"], + data["cells"], + ) + return data + + @Format.post("rot_lower_triangular") + def from_labeled_system(self, file_name, begin=0, step=1, **kwargs): + data, cs = dpdata.qe.traj.to_system_data( + file_name + ".in", file_name, begin=begin, step=step + ) + data["coords"] = dpdata.md.pbc.apply_pbc( + data["coords"], + data["cells"], + ) + data["energies"], data["forces"], es = dpdata.qe.traj.to_system_label( + file_name + ".in", file_name, begin=begin, step=step + ) + assert cs == es, "the step key between files are not consistent" + return data + + +@Format.register("qe/pw/scf") +class QECPPWSCFFormat(Format): + @Format.post("rot_lower_triangular") + def from_labeled_system(self, file_name, **kwargs): + data = {} + ( + data["atom_names"], + data["atom_numbs"], + data["atom_types"], + data["cells"], + data["coords"], + data["energies"], + data["forces"], + tmp_virial, + ) = dpdata.qe.scf.get_frame(file_name) + if tmp_virial is not None: + data["virials"] = tmp_virial + return data diff --git a/dpdata/plugins/rdkit.py b/dpdata/plugins/rdkit.py new file mode 100644 index 000000000..f01b277d6 --- /dev/null +++ b/dpdata/plugins/rdkit.py @@ -0,0 +1,49 @@ +from __future__ import annotations + +import dpdata.rdkit.utils +from dpdata.format import Format + + +@Format.register("mol") +@Format.register("mol_file") +class MolFormat(Format): + def from_bond_order_system(self, file_name, **kwargs): + import rdkit.Chem + + return rdkit.Chem.MolFromMolFile(file_name, sanitize=False, removeHs=False) + + def to_bond_order_system(self, data, mol, file_name, frame_idx=0, **kwargs): + import rdkit.Chem + + assert frame_idx < mol.GetNumConformers() + rdkit.Chem.MolToMolFile(mol, file_name, confId=frame_idx) + + +@Format.register("sdf") +@Format.register("sdf_file") +class SdfFormat(Format): + def from_bond_order_system(self, file_name, **kwargs): + """Note that it requires all molecules in .sdf file must be of the same topology.""" + import rdkit.Chem + + mols = [ + m + for m in rdkit.Chem.SDMolSupplier(file_name, sanitize=False, removeHs=False) + ] + if len(mols) > 1: + mol = dpdata.rdkit.utils.combine_molecules(mols) + else: + mol = mols[0] + return mol + + def to_bond_order_system(self, data, mol, file_name, frame_idx=-1, **kwargs): + import rdkit.Chem + + sdf_writer = rdkit.Chem.SDWriter(file_name) + if frame_idx == -1: + for ii in range(mol.GetNumConformers()): + sdf_writer.write(mol, confId=ii) + else: + assert frame_idx < mol.GetNumConformers() + sdf_writer.write(mol, confId=frame_idx) + sdf_writer.close() diff --git a/dpdata/plugins/siesta.py b/dpdata/plugins/siesta.py new file mode 100644 index 000000000..906eeb51f --- /dev/null +++ b/dpdata/plugins/siesta.py @@ -0,0 +1,68 @@ +from __future__ import annotations + +import dpdata.siesta.aiMD_output +import dpdata.siesta.output +from dpdata.format import Format + + +@Format.register("siesta/output") +class SiestaOutputFormat(Format): + def from_system(self, file_name, **kwargs): + data = {} + ( + data["atom_names"], + data["atom_numbs"], + data["atom_types"], + data["cells"], + data["coords"], + _e, + _f, + _v, + ) = dpdata.siesta.output.obtain_frame(file_name) + return data + + def from_labeled_system(self, file_name, **kwargs): + data = {} + ( + data["atom_names"], + data["atom_numbs"], + data["atom_types"], + data["cells"], + data["coords"], + data["energies"], + data["forces"], + data["virials"], + ) = dpdata.siesta.output.obtain_frame(file_name) + return data + + +@Format.register("siesta/aimd_output") +@Format.register_from("from_siesta_aiMD_output") +class SiestaAIMDOutputFormat(Format): + def from_system(self, file_name, **kwargs): + data = {} + ( + data["atom_names"], + data["atom_numbs"], + data["atom_types"], + data["cells"], + data["coords"], + _e, + _f, + _v, + ) = dpdata.siesta.aiMD_output.get_aiMD_frame(file_name) + return data + + def from_labeled_system(self, file_name, **kwargs): + data = {} + ( + data["atom_names"], + data["atom_numbs"], + data["atom_types"], + data["cells"], + data["coords"], + data["energies"], + data["forces"], + data["virials"], + ) = dpdata.siesta.aiMD_output.get_aiMD_frame(file_name) + return data diff --git a/dpdata/plugins/vasp.py b/dpdata/plugins/vasp.py new file mode 100644 index 000000000..49d25ecba --- /dev/null +++ b/dpdata/plugins/vasp.py @@ -0,0 +1,162 @@ +from __future__ import annotations + +from typing import TYPE_CHECKING + +import numpy as np + +import dpdata.vasp.outcar +import dpdata.vasp.poscar +import dpdata.vasp.xml +from dpdata.data_type import Axis, DataType +from dpdata.format import Format +from dpdata.utils import open_file, uniq_atom_names + +if TYPE_CHECKING: + from dpdata.utils import FileType + + +def register_move_data(data): + if "move" in data: + dt = DataType( + "move", + np.ndarray, + (Axis.NFRAMES, Axis.NATOMS, 3), + required=False, + deepmd_name="move", + ) + dpdata.System.register_data_type(dt) + + +@Format.register("poscar") +@Format.register("contcar") +@Format.register("vasp/poscar") +@Format.register("vasp/contcar") +class VASPPoscarFormat(Format): + @Format.post("rot_lower_triangular") + def from_system(self, file_name: FileType, **kwargs): + with open_file(file_name) as fp: + lines = [line.rstrip("\n") for line in fp] + data = dpdata.vasp.poscar.to_system_data(lines) + data = uniq_atom_names(data) + register_move_data(data) + return data + + def to_system(self, data, file_name: FileType, frame_idx=0, **kwargs): + """Dump the system in vasp POSCAR format. + + Parameters + ---------- + data : dict + The system data + file_name : str + The output file name + frame_idx : int + The index of the frame to dump + **kwargs : dict + other parameters + """ + w_str = VASPStringFormat().to_system(data, frame_idx=frame_idx) + with open_file(file_name, "w") as fp: + fp.write(w_str) + + +@Format.register("vasp/string") +class VASPStringFormat(Format): + def to_system(self, data, frame_idx=0, **kwargs): + """Dump the system in vasp POSCAR format string. + + Parameters + ---------- + data : dict + The system data + frame_idx : int + The index of the frame to dump + **kwargs : dict + other parameters + """ + assert frame_idx < len(data["coords"]) + return dpdata.vasp.poscar.from_system_data(data, frame_idx) + + +# rotate the system to lammps convention +@Format.register("outcar") +@Format.register("vasp/outcar") +class VASPOutcarFormat(Format): + @Format.post("rot_lower_triangular") + def from_labeled_system( + self, file_name, begin=0, step=1, convergence_check=True, **kwargs + ): + data = {} + ml = kwargs.get("ml", False) + ( + data["atom_names"], + data["atom_numbs"], + data["atom_types"], + data["cells"], + data["coords"], + data["energies"], + tmp_force, + tmp_virial, + ) = dpdata.vasp.outcar.get_frames( + file_name, + begin=begin, + step=step, + ml=ml, + convergence_check=convergence_check, + ) + if tmp_force is not None: + data["forces"] = tmp_force + if tmp_virial is not None: + data["virials"] = tmp_virial + # scale virial to the unit of eV + if "virials" in data: + v_pref = 1 * 1e3 / 1.602176621e6 + for ii in range(data["cells"].shape[0]): + vol = np.linalg.det(np.reshape(data["cells"][ii], [3, 3])) + data["virials"][ii] *= v_pref * vol + data = uniq_atom_names(data) + register_move_data(data) + return data + + +# rotate the system to lammps convention +@Format.register("xml") +@Format.register("vasp/xml") +class VASPXMLFormat(Format): + @Format.post("rot_lower_triangular") + def from_labeled_system( + self, file_name, begin=0, step=1, convergence_check=True, **kwargs + ): + data = {} + ( + data["atom_names"], + data["atom_types"], + data["cells"], + data["coords"], + data["energies"], + data["forces"], + tmp_virial, + ) = dpdata.vasp.xml.analyze( + file_name, + type_idx_zero=True, + begin=begin, + step=step, + convergence_check=convergence_check, + ) + data["atom_numbs"] = [] + for ii in range(len(data["atom_names"])): + data["atom_numbs"].append(sum(data["atom_types"] == ii)) + # the vasp xml assumes the direct coordinates + # apply the transform to the cartesan coordinates + for ii in range(data["cells"].shape[0]): + data["coords"][ii] = np.matmul(data["coords"][ii], data["cells"][ii]) + # scale virial to the unit of eV + if tmp_virial.size > 0: + data["virials"] = tmp_virial + v_pref = 1 * 1e3 / 1.602176621e6 + for ii in range(data["cells"].shape[0]): + vol = np.linalg.det(np.reshape(data["cells"][ii], [3, 3])) + data["virials"][ii] *= v_pref * vol + data = uniq_atom_names(data) + register_move_data(data) + return data diff --git a/dpdata/plugins/xyz.py b/dpdata/plugins/xyz.py new file mode 100644 index 000000000..d005f114f --- /dev/null +++ b/dpdata/plugins/xyz.py @@ -0,0 +1,116 @@ +from __future__ import annotations + +import io +from typing import TYPE_CHECKING + +import numpy as np + +from dpdata.format import Format +from dpdata.utils import open_file + +if TYPE_CHECKING: + from dpdata.utils import FileType +from dpdata.xyz.quip_gap_xyz import QuipGapxyzSystems, format_single_frame +from dpdata.xyz.xyz import coord_to_xyz, xyz_to_coord + + +@Format.register("xyz") +class XYZFormat(Format): + """XYZ foramt. + + Examples + -------- + >>> s.to("xyz", "a.xyz") + """ + + def to_system(self, data, file_name: FileType, **kwargs): + buff = [] + types = np.array(data["atom_names"])[data["atom_types"]] + for cc in data["coords"]: + buff.append(coord_to_xyz(cc, types)) + with open_file(file_name, "w") as fp: + fp.write("\n".join(buff)) + + def from_system(self, file_name: FileType, **kwargs): + with open_file(file_name) as fp: + coords, types = xyz_to_coord(fp.read()) + atom_names, atom_types, atom_numbs = np.unique( + types, return_inverse=True, return_counts=True + ) + return { + "atom_names": list(atom_names), + "atom_numbs": list(atom_numbs), + "atom_types": atom_types, + "coords": coords.reshape((1, *coords.shape)), + "cells": np.eye(3).reshape((1, 3, 3)) * 100, + "nopbc": True, + "orig": np.zeros(3), + } + + +@Format.register("quip/gap/xyz") +@Format.register("quip/gap/xyz_file") +@Format.register("extxyz") +@Format.register("gpumd/xyz") +@Format.register("nequip/xyz") +@Format.register("mace/xyz") +class QuipGapXYZFormat(Format): + def from_labeled_system(self, data, **kwargs): + return data + + def from_multi_systems(self, file_name, **kwargs): + # here directory is the file_name + return QuipGapxyzSystems(file_name) + + def to_labeled_system(self, data, file_name: FileType, **kwargs): + """Write LabeledSystem data to QUIP/GAP XYZ format file. + + Parameters + ---------- + data : dict + system data + file_name : FileType + output file name or file handler + **kwargs : dict + additional arguments + """ + frames = [] + nframes = len(data["energies"]) + + for frame_idx in range(nframes): + frame_lines = format_single_frame(data, frame_idx) + frames.append("\n".join(frame_lines)) + + content = "\n".join(frames) + + if isinstance(file_name, io.IOBase): + file_name.write(content) + if not content.endswith("\n"): + file_name.write("\n") + else: + with open_file(file_name, "w") as fp: + fp.write(content) + + def to_multi_systems(self, formulas, directory, **kwargs): + """Return single filename for all systems in QUIP/GAP XYZ format. + + For QUIP/GAP XYZ format, all systems are written to a single file. + + Parameters + ---------- + formulas : list[str] + list of system names/formulas + directory : str + output filename + **kwargs : dict + additional arguments + + Yields + ------ + file handler + file handler for all systems + """ + with open_file(directory, "w") as f: + # Just create/truncate the file, then yield file handlers + for _ in formulas: + yield f diff --git a/dpdata/psi4/__init__.py b/dpdata/psi4/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/dpdata/psi4/input.py b/dpdata/psi4/input.py new file mode 100644 index 000000000..3959cb753 --- /dev/null +++ b/dpdata/psi4/input.py @@ -0,0 +1,62 @@ +from __future__ import annotations + +from typing import TYPE_CHECKING + +if TYPE_CHECKING: + import numpy as np + +# Angston is used in Psi4 by default +template = """molecule {{ +{atoms:s} +{charge:d} {multiplicity:d} +}} +set basis {basis:s} +set gradient_write on +G, wfn = gradient("WB97M-D3BJ", return_wfn=True) +wfn.energy() +wfn.gradient().print_out() +""" + + +def write_psi4_input( + types: np.ndarray, + coords: np.ndarray, + method: str, + basis: str, + charge: int = 0, + multiplicity: int = 1, +) -> str: + """Write Psi4 input file. + + Parameters + ---------- + types : np.ndarray + atomic symbols + coords : np.ndarray + atomic coordinates + method : str + computational method + basis : str + basis set; see https://psicode.org/psi4manual/master/basissets_tables.html + charge : int, default=0 + charge of system + multiplicity : int, default=1 + multiplicity of system + + Returns + ------- + str + content of Psi4 input file + """ + return template.format( + atoms="\n".join( + [ + "{:s} {:16.9f} {:16.9f} {:16.9f}".format(*ii) + for ii in zip(types, *coords.T) + ] + ), + charge=charge, + multiplicity=multiplicity, + method=method, + basis=basis, + ) diff --git a/dpdata/psi4/output.py b/dpdata/psi4/output.py new file mode 100644 index 000000000..c3594ffb4 --- /dev/null +++ b/dpdata/psi4/output.py @@ -0,0 +1,80 @@ +from __future__ import annotations + +from typing import TYPE_CHECKING + +import numpy as np + +from dpdata.unit import LengthConversion +from dpdata.utils import open_file + +if TYPE_CHECKING: + from dpdata.utils import FileType + + +def read_psi4_output(fn: FileType) -> tuple[str, np.ndarray, float, np.ndarray]: + """Read from Psi4 output. + + Note that both the energy and the gradient should be printed. + + Parameters + ---------- + fn : str + file name + + Returns + ------- + str + atomic symbols + np.ndarray + atomic coordinates + float + total potential energy + np.ndarray + atomic forces + """ + coord = None + symbols = None + forces = None + energy = None + length_unit = None + with open_file(fn) as f: + flag = 0 + for line in f: + if flag in (1, 3, 4, 5, 6): + flag += 1 + elif flag == 2: + s = line.split() + if not len(s): + flag = 0 + else: + symbols.append(s[0].capitalize()) + coord.append([float(s[1]), float(s[2]), float(s[3])]) + elif flag == 7: + s = line.split() + if not len(s): + flag = 0 + else: + forces.append([float(s[1]), float(s[2]), float(s[3])]) + elif line.startswith( + " Center X Y Z Mass" + ): + # coord + flag = 1 + coord = [] + symbols = [] + elif line.startswith(" Geometry (in "): + # remove ), + length_unit = line.split()[2][:-2].lower() + elif line.startswith(" ## Total Gradient"): + flag = 3 + forces = [] + elif line.startswith(" Total Energy ="): + energy = float(line.split()[-1]) + assert length_unit is not None + length_convert = LengthConversion(length_unit, "angstrom").value() + symbols = np.array(symbols) + forces = -np.array(forces) + coord = np.array(coord) * length_convert + assert coord.shape == forces.shape + + return symbols, coord, energy, forces diff --git a/dpdata/pwmat/__init__.py b/dpdata/pwmat/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/dpdata/pwmat/atomconfig.py b/dpdata/pwmat/atomconfig.py index 13034e70d..5f01c8409 100644 --- a/dpdata/pwmat/atomconfig.py +++ b/dpdata/pwmat/atomconfig.py @@ -1,76 +1,73 @@ -#!/usr/bin/python3 +#!/usr/bin/python3 +from __future__ import annotations import numpy as np -def _to_system_data_lower(lines) : +from ..periodic_table import ELEMENTS + + +def _to_system_data_lower(lines): system = {} natoms = int(lines[0].split()[0]) cell = [] for idx, ii in enumerate(lines): - if 'lattice' in ii or 'Lattice' in ii or 'LATTICE' in ii: - for kk in range(idx+1,idx+1+3): - vector=[float(jj) for jj in lines[kk].split()[0:3]] + if "lattice" in ii or "Lattice" in ii or "LATTICE" in ii: + for kk in range(idx + 1, idx + 1 + 3): + vector = [float(jj) for jj in lines[kk].split()[0:3]] cell.append(vector) - system['cells'] = [np.array(cell)] + system["cells"] = np.array([cell]) coord = [] atomic_number = [] atom_numbs = [] for idx, ii in enumerate(lines): - if 'Position' in ii or 'POSITION' in ii or 'position' in ii: - for kk in range(idx+1,idx+1+natoms): + if "Position" in ii or "POSITION" in ii or "position" in ii: + for kk in range(idx + 1, idx + 1 + natoms): min = kk - for jj in range(kk+1,idx+1+natoms): + for jj in range(kk + 1, idx + 1 + natoms): if int(lines[jj].split()[0]) < int(lines[min].split()[0]): min = jj - lines[min], lines[kk] = lines[kk],lines[min] - for gg in range(idx+1,idx+1+natoms): + lines[min], lines[kk] = lines[kk], lines[min] + for gg in range(idx + 1, idx + 1 + natoms): tmpv = [float(jj) for jj in lines[gg].split()[1:4]] - tmpv = np.matmul(np.array(tmpv), system['cells'][0]) + tmpv = np.matmul(np.array(tmpv), system["cells"][0]) coord.append(tmpv) tmpn = int(lines[gg].split()[0]) atomic_number.append(tmpn) - for ii in np.unique(sorted(atomic_number)) : + for ii in np.unique(sorted(atomic_number)): atom_numbs.append(atomic_number.count(ii)) - system['atom_numbs'] = [int(ii) for ii in atom_numbs] - system['coords'] = [np.array(coord)] - system['orig'] = np.zeros(3) + system["atom_numbs"] = [int(ii) for ii in atom_numbs] + system["coords"] = np.array([coord]) + system["orig"] = np.zeros(3) atom_types = [] - for idx,ii in enumerate(system['atom_numbs']) : - for jj in range(ii) : + for idx, ii in enumerate(system["atom_numbs"]): + for jj in range(ii): atom_types.append(idx) - system['atom_types'] = np.array(atom_types, dtype = int) - ELEMENTS=['H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', \ - 'Sc', 'Ti', 'V', 'Cr','Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', \ - 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd',\ - 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', \ - 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', \ - 'Md', 'No', 'Lr'] - - system['atom_names'] = [ELEMENTS[ii-1] for ii in np.unique(sorted(atomic_number))] + system["atom_types"] = np.array(atom_types, dtype=int) + system["atom_names"] = [ELEMENTS[ii - 1] for ii in np.unique(sorted(atomic_number))] return system -def to_system_data(lines) : +def to_system_data(lines): return _to_system_data_lower(lines) -def from_system_data(system, f_idx = 0, skip_zeros = True) : - ret = '' - natoms = sum(system['atom_numbs']) - ret += '%d' % natoms - ret += '\n' - ret += 'LATTICE' - ret += '\n' - for ii in system['cells'][f_idx] : - for jj in ii : - ret += '%.16e ' % jj - ret += '\n' - ret += 'POSITION' - ret += '\n' - atom_numbs = system['atom_numbs'] - atom_names = system['atom_names'] - atype = system['atom_types'] - posis = system['coords'][f_idx] +def from_system_data(system, f_idx=0, skip_zeros=True): + ret = "" + natoms = sum(system["atom_numbs"]) + ret += "%d" % natoms # noqa: UP031 + ret += "\n" + ret += "LATTICE" + ret += "\n" + for ii in system["cells"][f_idx]: + for jj in ii: + ret += f"{jj:.16e} " + ret += "\n" + ret += "POSITION" + ret += "\n" + atom_numbs = system["atom_numbs"] + atom_names = system["atom_names"] + atype = system["atom_types"] + posis = system["coords"][f_idx] # atype_idx = [[idx,tt] for idx,tt in enumerate(atype)] # sort_idx = np.argsort(atype, kind = 'mergesort') sort_idx = np.lexsort((np.arange(len(atype)), atype)) @@ -79,28 +76,20 @@ def from_system_data(system, f_idx = 0, skip_zeros = True) : symbal = [] for ii, jj in zip(atom_numbs, atom_names): for kk in range(ii): - symbal.append(jj) - ELEMENTS=['H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', \ - 'Sc', 'Ti', 'V', 'Cr','Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', \ - 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd',\ - 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', \ - 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', \ - 'Md', 'No', 'Lr'] + symbal.append(jj) atomic_numbers = [] for ii in symbal: - atomic_numbers.append(ELEMENTS.index(ii)+1) + atomic_numbers.append(ELEMENTS.index(ii) + 1) posi_list = [] - for jj, ii in zip(atomic_numbers,posis) : - ii = np.matmul(ii, np.linalg.inv(system['cells'][0])) - posi_list.append('%d %15.10f %15.10f %15.10f 1 1 1' % \ - (jj, ii[0], ii[1], ii[2]) - ) + for jj, ii in zip(atomic_numbers, posis): + ii = np.matmul(ii, np.linalg.inv(system["cells"][0])) + posi_list.append("%d %15.10f %15.10f %15.10f 1 1 1" % (jj, ii[0], ii[1], ii[2])) # noqa: UP031 for kk in range(len(posi_list)): min = kk - for jj in range(kk,len(posi_list)): + for jj in range(kk, len(posi_list)): if int(posi_list[jj].split()[0]) < int(posi_list[min].split()[0]): min = jj - posi_list[min], posi_list[kk] = posi_list[kk],posi_list[min] - posi_list.append('') - ret += '\n'.join(posi_list) + posi_list[min], posi_list[kk] = posi_list[kk], posi_list[min] + posi_list.append("") + ret += "\n".join(posi_list) return ret diff --git a/dpdata/pwmat/movement.py b/dpdata/pwmat/movement.py index 34c9d8e02..ccfd819db 100644 --- a/dpdata/pwmat/movement.py +++ b/dpdata/pwmat/movement.py @@ -1,64 +1,66 @@ +from __future__ import annotations + +import warnings + import numpy as np -def system_info (lines, type_idx_zero = False) : +from ..periodic_table import ELEMENTS + + +def system_info(lines, type_idx_zero=False): atom_names = [] atom_numbs = [] nelm = 0 natoms = int(lines[0].split()[0]) - iteration = float(lines[0].split('Etot')[0].split('=')[1].split(',')[0]) -# print(iteration) - if iteration > 0 : + iteration = float(lines[0].split("Etot")[0].split("=")[1].split(",")[0]) + # print(iteration) + if iteration > 0: nelm = 40 else: nelm = 100 atomic_number = [] - for idx,ii in enumerate(lines): - if 'Position' in ii: - for kk in range(idx+1,idx+1+natoms) : + for idx, ii in enumerate(lines): + if ("Position" in ii) and ("nonperiodic_Position" not in ii): + for kk in range(idx + 1, idx + 1 + natoms): min = kk - for jj in range(kk+1,idx+1+natoms): + for jj in range(kk + 1, idx + 1 + natoms): if int(lines[jj].split()[0]) < int(lines[min].split()[0]): min = jj - lines[min], lines[kk] = lines[kk],lines[min] - for gg in range(idx+1,idx+1+natoms): + lines[min], lines[kk] = lines[kk], lines[min] + for gg in range(idx + 1, idx + 1 + natoms): tmpn = int(lines[gg].split()[0]) atomic_number.append(tmpn) - for ii in np.unique(sorted(atomic_number)) : + for ii in np.unique(sorted(atomic_number)): atom_numbs.append(atomic_number.count(ii)) atom_types = [] - for idx,ii in enumerate(atom_numbs) : - for jj in range(ii) : - if type_idx_zero : + for idx, ii in enumerate(atom_numbs): + for jj in range(ii): + if type_idx_zero: atom_types.append(idx) - else : - atom_types.append(idx+1) - ELEMENTS=['H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', \ - 'Sc', 'Ti', 'V', 'Cr','Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', \ - 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd',\ - 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', \ - 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', \ - 'Md', 'No', 'Lr'] + else: + atom_types.append(idx + 1) for ii in np.unique(sorted(atomic_number)): - atom_names.append(ELEMENTS[ii-1]) - return atom_names, atom_numbs, np.array(atom_types, dtype = int), nelm + atom_names.append(ELEMENTS[ii - 1]) + return atom_names, atom_numbs, np.array(atom_types, dtype=int), nelm -def get_movement_block(fp) : +def get_movement_block(fp): blk = [] - for ii in fp : + for ii in fp: if not ii: return blk - blk.append(ii.rstrip('\n')) - if '------------' in ii: + blk.append(ii.rstrip("\n")) + if "------------" in ii: return blk return blk + # we assume that the force is printed ... -def get_frames (fname, begin = 0, step = 1) : +def get_frames(fname, begin=0, step=1, convergence_check=True): fp = open(fname) blk = get_movement_block(fp) - atom_names, atom_numbs, atom_types, nelm = system_info(blk, type_idx_zero = True) + atom_names, atom_numbs, atom_types, nelm = system_info(blk, type_idx_zero=True) ntot = sum(atom_numbs) all_coords = [] @@ -66,50 +68,76 @@ def get_frames (fname, begin = 0, step = 1) : all_energies = [] all_atomic_energy = [] all_forces = [] - all_virials = [] + all_virials = [] cc = 0 - while len(blk) > 0 : - if cc >= begin and (cc - begin) % step == 0 : - coord, cell, energy, force, virial, is_converge = analyze_block(blk, ntot, nelm) - if is_converge : - if len(coord) == 0: - break + rec_failed = [] + while len(blk) > 0: + if cc >= begin and (cc - begin) % step == 0: + coord, cell, energy, force, virial, is_converge = analyze_block( + blk, ntot, nelm + ) + if len(coord) == 0: + break + if is_converge or not convergence_check: all_coords.append(coord) all_cells.append(cell) all_energies.append(energy) all_forces.append(force) - if virial is not None : + if virial is not None: all_virials.append(virial) + if not is_converge: + rec_failed.append(cc + 1) + blk = get_movement_block(fp) cc += 1 - - if len(all_virials) == 0 : + + if len(rec_failed) > 0: + prt = ( + "so they are not collected." + if convergence_check + else "but they are still collected due to the requirement for ignoring convergence checks." + ) + warnings.warn( + f"The following structures were unconverged: {rec_failed}; " + prt + ) + + if len(all_virials) == 0: all_virials = None - else : + else: all_virials = np.array(all_virials) fp.close() - return atom_names, atom_numbs, atom_types, np.array(all_cells), np.array(all_coords), \ - np.array(all_energies), np.array(all_forces), all_virials + return ( + atom_names, + atom_numbs, + atom_types, + np.array(all_cells), + np.array(all_coords), + np.array(all_energies), + np.array(all_forces), + all_virials, + ) -def analyze_block(lines, ntot, nelm) : +def analyze_block(lines, ntot, nelm): coord = [] cell = [] energy = None -# atomic_energy = [] + # atomic_energy = [] force = [] virial = None is_converge = True sc_index = 0 - for idx,ii in enumerate(lines) : - if 'Iteration' in ii: - sc_index = int(ii.split('SCF =')[1]) + for idx, ii in enumerate(lines): + if "Iteration" in ii: + sc_index = int(ii.split("SCF =")[1]) if sc_index >= nelm: is_converge = False - energy = float(ii.split('Etot,Ep,Ek (eV)')[1].split()[1]) - elif '----------' in ii: - assert((force is not None) and len(coord) > 0 and len(cell) > 0) + energy = float( + ii.split("Etot,Ep,Ek (eV)")[1].split()[2] + ) # use Ep, not Etot=Ep+Ek + elif "----------" in ii: + assert (force is not None) and len(coord) > 0 and len(cell) > 0 # all_coords.append(coord) # all_cells.append(cell) # all_energies.append(energy) @@ -117,17 +145,16 @@ def analyze_block(lines, ntot, nelm) : # if virial is not None : # all_virials.append(virial) return coord, cell, energy, force, virial, is_converge -# elif 'NPT' in ii: -# tmp_v = [] - elif 'Lattice vector' in ii: - if 'stress' in lines[idx+1]: + # elif 'NPT' in ii: + # tmp_v = [] + elif "Lattice vector" in ii: + if "stress" in lines[idx + 1]: tmp_v = [] - for dd in range(3) : - tmp_l = lines[idx+1+dd] - cell.append([float(ss) - for ss in tmp_l.split()[0:3]]) + for dd in range(3): + tmp_l = lines[idx + 1 + dd] + cell.append([float(ss) for ss in tmp_l.split()[0:3]]) tmp_v.append([float(stress) for stress in tmp_l.split()[5:8]]) - virial = np.zeros([3,3]) + virial = np.zeros([3, 3]) virial[0][0] = tmp_v[0][0] virial[0][1] = tmp_v[0][1] virial[0][2] = tmp_v[0][2] @@ -138,43 +165,44 @@ def analyze_block(lines, ntot, nelm) : virial[2][1] = tmp_v[2][1] virial[2][2] = tmp_v[2][2] volume = np.linalg.det(np.array(cell)) - virial = virial*160.2*10.0/volume + virial = virial * 160.2 * 10.0 / volume else: - for dd in range(3) : - tmp_l = lines[idx+1+dd] - cell.append([float(ss) - for ss in tmp_l.split()[0:3]]) - -# else : -# for dd in range(3) : -# tmp_l = lines[idx+1+dd] -# cell.append([float(ss) -# for ss in tmp_l.split()[0:3]]) -# virial = np.zeros([3,3]) - elif 'Position' in ii: - for kk in range(idx+1, idx+1+ntot): + for dd in range(3): + tmp_l = lines[idx + 1 + dd] + cell.append([float(ss) for ss in tmp_l.split()[0:3]]) + + # else : + # for dd in range(3) : + # tmp_l = lines[idx+1+dd] + # cell.append([float(ss) + # for ss in tmp_l.split()[0:3]]) + # virial = np.zeros([3,3]) + elif ("Position" in ii) and ("nonperiodic_Position" not in ii): + for kk in range(idx + 1, idx + 1 + ntot): min = kk - for jj in range(kk+1,idx+1+ntot): + for jj in range(kk + 1, idx + 1 + ntot): if int(lines[jj].split()[0]) < int(lines[min].split()[0]): min = jj - lines[min], lines[kk] = lines[kk],lines[min] - for gg in range(idx+1,idx+1+ntot): + lines[min], lines[kk] = lines[kk], lines[min] + for gg in range(idx + 1, idx + 1 + ntot): info = [float(jj) for jj in lines[gg].split()[1:4]] - info = np.matmul(np.array(info),np.array(cell)) + info = np.matmul(np.array(info), np.array(cell)) coord.append(info) - elif 'Force' in ii: - for kk in range(idx+1, idx+1+ntot): + elif "Force" in ii: + for kk in range(idx + 1, idx + 1 + ntot): min = kk - for jj in range(kk+1,idx+1+ntot): + for jj in range(kk + 1, idx + 1 + ntot): if int(lines[jj].split()[0]) < int(lines[min].split()[0]): min = jj - lines[min], lines[kk] = lines[kk],lines[min] - for gg in range(idx+1,idx+1+ntot): - info = [float(ss) for ss in lines[gg].split()] + lines[min], lines[kk] = lines[kk], lines[min] + for gg in range(idx + 1, idx + 1 + ntot): + info = [ + -float(ss) for ss in lines[gg].split() + ] # forces in MOVEMENT file are dE/dR, lacking a minus sign force.append(info[1:4]) -# elif 'Atomic-Energy' in ii: -# for jj in range(idx+1, idx+1+ntot) : -# tmp_l = lines[jj] -# info = [float(ss) for ss in tmp_l.split()] -# atomic_energy.append(info[1]) + # elif 'Atomic-Energy' in ii: + # for jj in range(idx+1, idx+1+ntot) : + # tmp_l = lines[jj] + # info = [float(ss) for ss in tmp_l.split()] + # atomic_energy.append(info[1]) return coord, cell, energy, force, virial, is_converge diff --git a/dpdata/py.typed b/dpdata/py.typed new file mode 100644 index 000000000..e69de29bb diff --git a/dpdata/pymatgen/__init__.py b/dpdata/pymatgen/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/dpdata/pymatgen/molecule.py b/dpdata/pymatgen/molecule.py new file mode 100644 index 000000000..8d397984a --- /dev/null +++ b/dpdata/pymatgen/molecule.py @@ -0,0 +1,30 @@ +from __future__ import annotations + +from collections import Counter + +import numpy as np + + +def to_system_data(file_name, protect_layer=9): + from pymatgen.core import Molecule + + mol = Molecule.from_file(file_name) + elem_mol = list(str(site.species.elements[0]) for site in mol.sites) + elem_counter = Counter(elem_mol) + atom_names = list(elem_counter.keys()) + atom_numbs = list(elem_counter.values()) + atom_types = [list(atom_names).index(e) for e in elem_mol] + natoms = np.sum(atom_numbs) + + tmpcoord = np.copy(mol.cart_coords) + + system = {} + system["atom_names"] = atom_names + system["atom_numbs"] = atom_numbs + system["atom_types"] = np.array(atom_types, dtype=int) + # center = [c - h_cell_size for c in mol.center_of_mass] + system["orig"] = np.array([0, 0, 0]) + + system["coords"] = np.array([tmpcoord]) + system["cells"] = np.array([10.0 * np.eye(3)]) + return system diff --git a/dpdata/pymatgen/structure.py b/dpdata/pymatgen/structure.py new file mode 100644 index 000000000..1f74dbdd0 --- /dev/null +++ b/dpdata/pymatgen/structure.py @@ -0,0 +1,30 @@ +from __future__ import annotations + +import numpy as np + + +def from_system_data(structure) -> dict: + """Convert one pymatgen structure to dpdata's datadict.""" + symbols = [ii.specie.symbol for ii in structure] + atom_names = list(structure.symbol_set) + atom_numbs = [symbols.count(symbol) for symbol in atom_names] + atom_types = np.array([atom_names.index(symbol) for symbol in symbols]).astype(int) + coords = structure.cart_coords + cells = structure.lattice.matrix + if all(structure.pbc): + pbc = True + elif not any(structure.pbc): + pbc = False + else: + raise ValueError(f"Partial pbc condition {structure.pbc} is not supported") + + info_dict = { + "atom_names": atom_names, + "atom_numbs": atom_numbs, + "atom_types": atom_types, + "coords": np.array([coords]), + "cells": np.array([cells]), + "orig": np.zeros(3), + "nopbc": not pbc, + } + return info_dict diff --git a/dpdata/qe/__init__.py b/dpdata/qe/__init__.py index d3f5a12fa..e69de29bb 100644 --- a/dpdata/qe/__init__.py +++ b/dpdata/qe/__init__.py @@ -1 +0,0 @@ - diff --git a/dpdata/qe/scf.py b/dpdata/qe/scf.py index 613bed4d7..341261d22 100755 --- a/dpdata/qe/scf.py +++ b/dpdata/qe/scf.py @@ -1,61 +1,119 @@ #!/usr/bin/env python3 +from __future__ import annotations + +import os -import os,sys import numpy as np -ry2ev = 13.605693009 -bohr2ang = 0.52917721067 -kbar2evperang3 = 1e3 / 1.602176621e6 +from dpdata.utils import open_file + +from .traj import ( + kbar2evperang3, + ry2ev, +) +from .traj import ( + length_convert as bohr2ang, +) + +_QE_BLOCK_KEYWORDS = [ + "ATOMIC_SPECIES", + "ATOMIC_POSITIONS", + "K_POINTS", + "ADDITIONAL_K_POINTS", + "CELL_PARAMETERS", + "CONSTRAINTS", + "OCCUPATIONS", + "ATOMIC_VELOCITIES", + "ATOMIC_FORCES", + "SOLVENTS", + "HUBBARD", +] -def get_block (lines, keyword, skip = 0) : + +def get_block(lines, keyword, skip=0): ret = [] - for idx,ii in enumerate(lines) : - if keyword in ii : + for idx, ii in enumerate(lines): + if keyword in ii: blk_idx = idx + 1 + skip - while len(lines[blk_idx]) == 0: + while len(lines[blk_idx].split()) == 0: blk_idx += 1 - while len(lines[blk_idx]) != 0 and blk_idx != len(lines): + while ( + len(lines[blk_idx].split()) != 0 + and (lines[blk_idx].split()[0] not in _QE_BLOCK_KEYWORDS) + ) and blk_idx != len(lines): ret.append(lines[blk_idx]) blk_idx += 1 break return ret -def get_cell (lines) : + +def get_cell(lines): ret = [] - for idx,ii in enumerate(lines): - if 'ibrav' in ii : + for idx, ii in enumerate(lines): + if "ibrav" in ii: break - blk = lines[idx:idx+2] - ibrav = int(blk[0].replace(',','').split('=')[-1]) + blk = lines[idx : idx + 2] + ibrav = int(blk[0].replace(",", "").split("=")[-1]) if ibrav == 0: - blk = get_block(lines, 'CELL_PARAMETERS') + for iline in lines: + if "CELL_PARAMETERS" in iline and "angstrom" not in iline.lower(): + raise RuntimeError( + "CELL_PARAMETERS must be written in Angstrom. Other units are not supported yet." + ) + blk = get_block(lines, "CELL_PARAMETERS") for ii in blk: ret.append([float(jj) for jj in ii.split()[0:3]]) ret = np.array(ret) elif ibrav == 1: - a = float(blk[1].split('=')[-1]) - ret = np.array([[a,0.,0.],[0.,a,0.],[0.,0.,a]]) + a = None + for iline in lines: + line = iline.replace("=", " ").replace(",", "").split() + if len(line) >= 2 and "a" == line[0]: + # print("line = ", line) + a = float(line[1]) + if len(line) >= 2 and "celldm(1)" == line[0]: + a = float(line[1]) * bohr2ang + # print("a = ", a) + if not a: + raise RuntimeError("parameter 'a' or 'celldm(1)' cannot be found.") + ret = np.array([[a, 0.0, 0.0], [0.0, a, 0.0], [0.0, 0.0, a]]) else: - sys.exit('ibrav > 1 not supported yet.') + raise RuntimeError("ibrav > 1 not supported yet.") return ret -def get_coords (lines) : + +def get_coords(lines, cell): coord = [] atom_symbol_list = [] - blk = get_block(lines, 'ATOMIC_POSITIONS') - for ii in blk: - coord.append([float(jj) for jj in ii.split()[1:4]]) - atom_symbol_list.append(ii.split()[0]) - coord = np.array(coord) + for iline in lines: + if "ATOMIC_POSITIONS" in iline and ( + "angstrom" not in iline.lower() and "crystal" not in iline.lower() + ): + raise RuntimeError( + "ATOMIC_POSITIONS must be written in Angstrom or crystal. Other units are not supported yet." + ) + if "ATOMIC_POSITIONS" in iline and "angstrom" in iline.lower(): + blk = get_block(lines, "ATOMIC_POSITIONS") + for ii in blk: + coord.append([float(jj) for jj in ii.split()[1:4]]) + atom_symbol_list.append(ii.split()[0]) + coord = np.array(coord) + elif "ATOMIC_POSITIONS" in iline and "crystal" in iline.lower(): + blk = get_block(lines, "ATOMIC_POSITIONS") + for ii in blk: + coord.append([float(jj) for jj in ii.split()[1:4]]) + atom_symbol_list.append(ii.split()[0]) + coord = np.array(coord) + coord = np.matmul(coord, cell) atom_symbol_list = np.array(atom_symbol_list) tmp_names, symbol_idx = np.unique(atom_symbol_list, return_index=True) atom_types = [] atom_numbs = [] - #preserve the atom_name order - atom_names = atom_symbol_list[np.sort(symbol_idx)] + # preserve the atom_name order + atom_names = atom_symbol_list[np.sort(symbol_idx, kind="stable")] for jj in atom_symbol_list: for idx, ii in enumerate(atom_names): - if (jj == ii) : + if jj == ii: atom_types.append(idx) for idx in range(len(atom_names)): atom_numbs.append(atom_types.count(idx)) @@ -63,51 +121,68 @@ def get_coords (lines) : return list(atom_names), atom_numbs, atom_types, coord -def get_energy (lines) : + +def get_energy(lines): energy = None - for ii in lines : - if '! total energy' in ii : - energy = ry2ev * float(ii.split('=')[1].split()[0]) + for ii in lines: + if "! total energy" in ii: + energy = ry2ev * float(ii.split("=")[1].split()[0]) return energy -def get_force (lines) : - blk = get_block(lines, 'Forces acting on atoms', skip = 1) + +def get_force(lines, natoms): + blk = get_block(lines, "Forces acting on atoms", skip=1) ret = [] + blk = blk[0 : sum(natoms)] for ii in blk: - ret.append([float(jj) for jj in ii.split('=')[1].split()]) + ret.append([float(jj) for jj in ii.split("=")[1].split()]) ret = np.array(ret) - ret *= (ry2ev / bohr2ang) + ret *= ry2ev / bohr2ang return ret -def get_stress (lines) : - blk = get_block(lines, 'total stress') + +def get_stress(lines): + blk = get_block(lines, "total stress") + if len(blk) == 0: + return None ret = [] for ii in blk: ret.append([float(jj) for jj in ii.split()[3:6]]) ret = np.array(ret) ret *= kbar2evperang3 return ret - -def get_frame (fname): - if type(fname) == str: + + +def get_frame(fname): + if isinstance(fname, str): path_out = fname outname = os.path.basename(path_out) - # the name of the input file is assumed to be different from the output by 'in' and 'out' - inname = outname.replace('out', 'in') + # the name of the input file is assumed to be different from the output by 'in' and 'out' + inname = outname.replace("out", "in") path_in = os.path.join(os.path.dirname(path_out), inname) - elif type(fname) == list and len(fname) == 2: + elif isinstance(fname, list) and len(fname) == 2: path_in = fname[0] path_out = fname[1] else: - raise RuntimeError('invalid input') - with open(path_out, 'r') as fp: - outlines = fp.read().split('\n') - with open(path_in, 'r') as fp: - inlines = fp.read().split('\n') - atom_names, natoms, types, coords = get_coords(inlines) - cell = get_cell (inlines) - energy = get_energy(outlines) - force = get_force (outlines) - stress = get_stress(outlines) * np.linalg.det(cell) - return atom_names, natoms, types, cell[np.newaxis, :, :], coords[np.newaxis, :, :], \ - np.array(energy)[np.newaxis], force[np.newaxis, :, :], stress[np.newaxis, :, :] + raise RuntimeError("invalid input") + with open_file(path_out) as fp: + outlines = fp.read().split("\n") + with open_file(path_in) as fp: + inlines = fp.read().split("\n") + cell = get_cell(inlines) + atom_names, natoms, types, coords = get_coords(inlines, cell) + energy = get_energy(outlines) + force = get_force(outlines, natoms) + stress = get_stress(outlines) + if stress is not None: + stress = (stress * np.linalg.det(cell))[np.newaxis, :, :] + return ( + atom_names, + natoms, + types, + cell[np.newaxis, :, :], + coords[np.newaxis, :, :], + np.array(energy)[np.newaxis], + force[np.newaxis, :, :], + stress, + ) diff --git a/dpdata/qe/traj.py b/dpdata/qe/traj.py index e98003307..aa12ebb8d 100644 --- a/dpdata/qe/traj.py +++ b/dpdata/qe/traj.py @@ -1,92 +1,116 @@ -#!/usr/bin/python3 +#!/usr/bin/python3 +from __future__ import annotations + +import warnings +from typing import TYPE_CHECKING import numpy as np -import dpdata,warnings - -ry2ev = 13.605693009 -hartree2ev = 27.211386018 -bohr2ang = 0.52917721067 -kbar2evperang3 = 1e3 / 1.602176621e6 - -length_convert = bohr2ang -energy_convert = hartree2ev -force_convert = energy_convert / length_convert - -def load_key (lines, key) : - for ii in lines : - if key in ii : - words = ii.split(',') - for jj in words : - if key in jj : - return jj.split('=')[1] + +from dpdata.utils import open_file + +if TYPE_CHECKING: + from dpdata.utils import FileType + +import os + +from ..unit import ( + EnergyConversion, + ForceConversion, + LengthConversion, + PressureConversion, +) + +ry2ev = EnergyConversion("rydberg", "eV").value() +kbar2evperang3 = PressureConversion("kbar", "eV/angstrom^3").value() +gpa2evperbohr = PressureConversion("GPa", "eV/bohr^3").value() + +length_convert = LengthConversion("bohr", "angstrom").value() +energy_convert = EnergyConversion("hartree", "eV").value() +force_convert = ForceConversion("hartree/bohr", "eV/angstrom").value() + + +def load_key(lines, key): + for ii in lines: + if key in ii: + words = ii.split(",") + for jj in words: + if key in jj: + return jj.split("=")[1] return None -def load_block(lines, key, nlines) : - for idx,ii in enumerate(lines) : - if key in ii : + +def load_block(lines, key, nlines): + for idx, ii in enumerate(lines): + if key in ii: break - return lines[idx+1:idx+1+nlines] - -def convert_celldm(ibrav, celldm) : - if ibrav == 1 : - return celldm[0] * np.eye(3) - elif ibrav == 2 : - return celldm[0] * 0.5 * np.array([[-1,0,1], [0,1,1], [-1,1,0]]) - elif ibrav == 3 : - return celldm[0] * 0.5 * np.array([[1,1,1], [-1,1,1], [-1,-1,1]]) - elif ibrav == -3 : - return celldm[0] * 0.5 * np.array([[-1,1,1], [1,-1,1], [1,1,-1]]) - else : - warnings.warn('unsupported ibrav ' + str(ibrav) + ' if no .cel file, the cell convertion may be wrong. ') + return lines[idx + 1 : idx + 1 + nlines] + + +def convert_celldm(ibrav, celldm): + if ibrav == 1: + return celldm[0] * np.eye(3) + elif ibrav == 2: + return celldm[0] * 0.5 * np.array([[-1, 0, 1], [0, 1, 1], [-1, 1, 0]]) + elif ibrav == 3: + return celldm[0] * 0.5 * np.array([[1, 1, 1], [-1, 1, 1], [-1, -1, 1]]) + elif ibrav == -3: + return celldm[0] * 0.5 * np.array([[-1, 1, 1], [1, -1, 1], [1, 1, -1]]) + else: + warnings.warn( + "unsupported ibrav " + + str(ibrav) + + " if no .cel file, the cell convertion may be wrong. " + ) return np.eye(3) - #raise RuntimeError('unsupported ibrav ' + str(ibrav)) + # raise RuntimeError('unsupported ibrav ' + str(ibrav)) -def load_cell_parameters(lines) : - blk = load_block(lines, 'CELL_PARAMETERS', 3) + +def load_cell_parameters(lines): + blk = load_block(lines, "CELL_PARAMETERS", 3) ret = [] - for ii in blk : + for ii in blk: ret.append([float(jj) for jj in ii.split()[0:3]]) return np.array(ret) -def load_atom_names(lines, ntypes) : - blk = load_block(lines, 'ATOMIC_SPECIES', ntypes) +def load_atom_names(lines, ntypes): + blk = load_block(lines, "ATOMIC_SPECIES", ntypes) return [ii.split()[0] for ii in blk] -def load_celldm(lines) : +def load_celldm(lines): celldm = np.zeros(6) for ii in range(6): - key = 'celldm(%d)' % (ii+1) + key = "celldm(%d)" % (ii + 1) # noqa: UP031 val = load_key(lines, key) - if val is not None : - celldm[ii] = float(val) + if val is not None: + celldm[ii] = float(val) return celldm -def load_atom_types(lines, natoms, atom_names) : - blk = load_block(lines, 'ATOMIC_POSITIONS', natoms) +def load_atom_types(lines, natoms, atom_names): + blk = load_block(lines, "ATOMIC_POSITIONS", natoms) ret = [] - for ii in blk : + for ii in blk: ret.append(atom_names.index(ii.split()[0])) - return np.array(ret, dtype = int) + return np.array(ret, dtype=int) -def load_param_file(fname) : - with open(fname) as fp: - lines = fp.read().split('\n') - natoms = int(load_key(lines, 'nat')) - ntypes = int(load_key(lines, 'ntyp')) +def load_param_file(fname: FileType): + with open_file(fname) as fp: + lines = fp.read().split("\n") + natoms = int(load_key(lines, "nat")) + ntypes = int(load_key(lines, "ntyp")) atom_names = load_atom_names(lines, ntypes) atom_types = load_atom_types(lines, natoms, atom_names) atom_numbs = [] - for ii in range(ntypes) : + for ii in range(ntypes): atom_numbs.append(np.sum(atom_types == ii)) - ibrav = int(load_key(lines, 'ibrav')) + ibrav = int(load_key(lines, "ibrav")) celldm = load_celldm(lines) - if ibrav == 0 : - cell = load_cell_parameters(lines) - else : + if ibrav == 0: + cell = load_cell_parameters(lines) + else: cell = convert_celldm(ibrav, celldm) cell = cell * length_convert # print(atom_names) @@ -96,47 +120,43 @@ def load_param_file(fname) : return atom_names, atom_numbs, atom_types, cell -def _load_pos_block(fp, natoms) : +def _load_pos_block(fp, natoms): head = fp.readline() if not head: # print('get None') return None, None - else : + else: ss = head.split()[0] blk = [] - for ii in range(natoms) : + for ii in range(natoms): newline = fp.readline() - if not newline : + if not newline: return None, None blk.append([float(jj) for jj in newline.split()]) return blk, ss -def load_data(fname, - natoms, - begin = 0, - step = 1, - convert = 1.) : +def load_data(fname: FileType, natoms, begin=0, step=1, convert=1.0): coords = [] steps = [] cc = 0 - with open(fname) as fp: + with open_file(fname) as fp: while True: blk, ss = _load_pos_block(fp, natoms) - if blk == None : + if blk is None: break - else : - if cc >= begin and (cc - begin) % step == 0 : + else: + if cc >= begin and (cc - begin) % step == 0: coords.append(blk) steps.append(ss) cc += 1 - coords= convert * np.array(coords) + coords = convert * np.array(coords) return coords, steps # def load_pos(fname, natoms) : # coords = [] -# with open(fname) as fp: +# with open_file(fname) as fp: # while True: # blk = _load_pos_block(fp, natoms) # # print(blk) @@ -148,26 +168,26 @@ def load_data(fname, # return coords -def load_energy(fname, begin = 0, step = 1) : - data = np.loadtxt(fname) +def load_energy(fname, begin=0, step=1): + data = np.loadtxt(fname, ndmin=2) steps = [] - for ii in data[begin::step,0]: - steps.append('%d'%ii) - with open(fname) as fp: + for ii in data[begin::step, 0]: + steps.append("%d" % ii) # noqa: UP031 + with open_file(fname) as fp: while True: line = fp.readline() - if not line : + if not line: return None - if line.split()[0][0] != '#': + if line.split()[0][0] != "#": nw = len(line.split()) break data = np.reshape(data, [-1, nw]) - return energy_convert * data[begin::step,5], steps + return energy_convert * data[begin::step, 5], steps # def load_force(fname, natoms) : # coords = [] -# with open(fname) as fp: +# with open_file(fname) as fp: # while True: # blk = _load_pos_block(fp, natoms) # # print(blk) @@ -179,52 +199,83 @@ def load_energy(fname, begin = 0, step = 1) : # return coords -def to_system_data(input_name, prefix, begin = 0, step = 1) : +def to_system_data(input_name, prefix, begin=0, step=1): data = {} - data['atom_names'], \ - data['atom_numbs'], \ - data['atom_types'], \ - cell \ - = load_param_file(input_name) - data['coords'], csteps\ - = load_data(prefix + '.pos', - np.sum(data['atom_numbs']), - begin = begin, - step = step, - convert = length_convert) - data['orig'] = np.zeros(3) - try : - data['cells'], tmp_steps \ - = load_data(prefix + '.cel', - 3, - begin = begin, - step = step, - convert = length_convert) - assert(csteps == tmp_steps), "the step key between files are not consistent" - except FileNotFoundError : - data['cells'] = np.tile(cell, (data['coords'].shape[0], 1, 1)) + data["atom_names"], data["atom_numbs"], data["atom_types"], cell = load_param_file( + input_name + ) + data["coords"], csteps = load_data( + prefix + ".pos", + np.sum(data["atom_numbs"]), + begin=begin, + step=step, + convert=length_convert, + ) + data["orig"] = np.zeros(3) + try: + data["cells"], tmp_steps = load_data( + prefix + ".cel", 3, begin=begin, step=step, convert=length_convert + ) + data["cells"] = np.transpose(data["cells"], (0, 2, 1)) + if csteps != tmp_steps: + csteps.append(None) + tmp_steps.append(None) + for int_id in range(len(csteps)): + if csteps[int_id] != tmp_steps[int_id]: + break + step_id = begin + int_id * step + raise RuntimeError( + f"the step key between files are not consistent. " + f"The difference locates at step: {step_id}, " + f".pos is {csteps[int_id]}, .cel is {tmp_steps[int_id]}" + ) + except FileNotFoundError: + data["cells"] = np.tile(cell, (data["coords"].shape[0], 1, 1)) + + # handle virial + stress_fname = prefix + ".str" + if os.path.exists(stress_fname): + # 1. Read stress tensor (in GPa) for each structure + stress, vsteps = load_data(stress_fname, 3, begin=begin, step=step, convert=1.0) + if csteps != vsteps: + csteps.append(None) + vsteps.append(None) + for int_id in range(len(csteps)): + if csteps[int_id] != vsteps[int_id]: + break + step_id = begin + int_id * step + raise RuntimeError( + f"the step key between files are not consistent. " + f"The difference locates at step: {step_id}, " + f".pos is {csteps[int_id]}, .str is {vsteps[int_id]}" + ) + # 2. Calculate volume from cell. revert unit to bohr before taking det + volumes = np.linalg.det(data["cells"] / length_convert).reshape(-1) + # 3. Calculate virials for each structure, shape [nf x 3 x 3] + data["virials"] = gpa2evperbohr * volumes[:, None, None] * stress + return data, csteps -def to_system_label(input_name, prefix, begin = 0, step = 1) : +def to_system_label(input_name, prefix, begin=0, step=1): atom_names, atom_numbs, atom_types, cell = load_param_file(input_name) - energy, esteps = load_energy(prefix + '.evp', - begin = begin, - step = step) - force, fsteps = load_data(prefix + '.for', - np.sum(atom_numbs), - begin = begin, - step = step, - convert = force_convert) - assert(esteps == fsteps), "the step key between files are not consistent " + energy, esteps = load_energy(prefix + ".evp", begin=begin, step=step) + force, fsteps = load_data( + prefix + ".for", + np.sum(atom_numbs), + begin=begin, + step=step, + convert=force_convert, + ) + assert esteps == fsteps, "the step key between files are not consistent " return energy, force, esteps -if __name__ == '__main__': - prefix='nacl' - atom_names, atom_numbs, atom_types, cell = load_param_file(prefix+'.in') - coords = load_data(prefix+'.pos', np.sum(atom_numbs)) - cells = load_data(prefix+'.cel', 3) +if __name__ == "__main__": + prefix = "nacl" + atom_names, atom_numbs, atom_types, cell = load_param_file(prefix + ".in") + coords = load_data(prefix + ".pos", np.sum(atom_numbs)) + cells = load_data(prefix + ".cel", 3) print(atom_names) print(atom_numbs) print(atom_types) diff --git a/dpdata/rdkit/__init__.py b/dpdata/rdkit/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/dpdata/rdkit/sanitize.py b/dpdata/rdkit/sanitize.py new file mode 100644 index 000000000..1477918d2 --- /dev/null +++ b/dpdata/rdkit/sanitize.py @@ -0,0 +1,721 @@ +from __future__ import annotations + +import os +import time +from copy import deepcopy + + +def get_explicit_valence(atom, verbose=False): + exp_val_calculated_from_bonds = int( + sum([bond.GetBondTypeAsDouble() for bond in atom.GetBonds()]) + ) + try: + exp_val = atom.GetExplicitValence() + if exp_val != exp_val_calculated_from_bonds: + if verbose: + print( + f"Explicit valence given by GetExplicitValence() and sum of bond order are inconsistent on {atom.GetSymbol()}{atom.GetIdx() + 1}, using sum of bond order." + ) + return exp_val_calculated_from_bonds + except Exception: + return exp_val_calculated_from_bonds + + +def regularize_formal_charges(mol, sanitize=True, verbose=False): + """Regularize formal charges of atoms.""" + from rdkit import Chem + + assert isinstance(mol, Chem.rdchem.Mol) + for atom in mol.GetAtoms(): + assign_formal_charge_for_atom(atom, verbose) + if sanitize: + try: + Chem.SanitizeMol(mol) + return mol + except Exception: + return None + else: + return mol + + +def assign_formal_charge_for_atom(atom, verbose=False): + """Assigen formal charge according to 8-electron rule for element B,C,N,O,S,P,As.""" + from rdkit import Chem + + assert isinstance(atom, Chem.rdchem.Atom) + valence = get_explicit_valence(atom, verbose) + if atom.GetSymbol() == "B": + atom.SetFormalCharge(3 - valence) + elif atom.GetSymbol() == "C": + atom.SetFormalCharge(valence - 4) + if valence == 3: + print( + f"Detect a valence of 3 on #C{atom.GetIdx() + 1}, the formal charge of this atom will be assigned to -1" + ) + elif valence > 4: + raise ValueError(f"#C{atom.GetIdx() + 1} has a valence larger than 4") + elif atom.GetSymbol() == "N": + if valence > 4: + raise ValueError(f"#N{atom.GetIdx() + 1} has a valence larger than 4") + else: + atom.SetFormalCharge(valence - 3) + elif atom.GetSymbol() == "O": + atom.SetFormalCharge(valence - 2) + elif atom.GetSymbol() == "S": + if valence == 1: + atom.SetFormalCharge(-1) + elif valence == 3: + atom.SetFormalCharge(1) + elif valence > 6: + raise ValueError(f"#S{atom.GetIdx() + 1} has a valence larger than 6") + else: + atom.SetFormalCharge(0) + elif atom.GetSymbol() == "P" or atom.GetSymbol() == "As": + if valence == 5: + atom.SetFormalCharge(0) + elif valence > 5: + raise ValueError( + f"#{atom.GetSymbol()}{atom.GetIdx() + 1} has a valence larger than 5" + ) + else: + atom.SetFormalCharge(valence - 3) + + +# print bond and atom information (for debugger) +def print_bonds(mol): + for bond in mol.GetBonds(): + begin_atom = bond.GetBeginAtom() + end_atom = bond.GetEndAtom() + print( + f"{begin_atom.GetSymbol()}{begin_atom.GetIdx() + 1} {end_atom.GetSymbol()}{end_atom.GetIdx() + 1} {bond.GetBondType()}" + ) + + +def print_atoms(mol): + for atom in mol.GetAtoms(): + print( + f"{atom.GetSymbol()}{atom.GetIdx() + 1} {atom.GetFormalCharge()} {get_explicit_valence(atom)}" + ) + + +def is_terminal_oxygen(O_atom): + return len(O_atom.GetNeighbors()) == 1 + + +def get_terminal_oxygens(atom): + terminal_oxygens = [] + for nei in atom.GetNeighbors(): + if nei.GetSymbol() == "O" or nei.GetSymbol() == "S": + if is_terminal_oxygen(nei): + terminal_oxygens.append(nei) + return terminal_oxygens + + +def is_terminal_NR2(N_atom): + return len(N_atom.GetNeighbors()) == 3 + + +def get_terminal_NR2s(atom): + terminal_NR2s = [] + for nei in atom.GetNeighbors(): + if nei.GetSymbol() == "N": + if is_terminal_NR2(nei): + terminal_NR2s.append(nei) + terminal_NR2s.sort( + key=lambda N_atom: len( + [atom for atom in N_atom.GetNeighbors() if atom.GetSymbol() == "H"] + ) + ) + return terminal_NR2s + + +def sanitize_phosphate_Patom(P_atom, verbose=True): + from rdkit import Chem + + if P_atom.GetSymbol() == "P": + terminal_oxygens = get_terminal_oxygens(P_atom) + mol = P_atom.GetOwningMol() + if len(terminal_oxygens) > 1: + if verbose: + print("Phospate group detected, sanitizing it...") + # set one P=O and two P-O + bond1 = mol.GetBondBetweenAtoms( + P_atom.GetIdx(), terminal_oxygens[0].GetIdx() + ) + bond1.SetBondType(Chem.rdchem.BondType.DOUBLE) + for ii in range(1, len(terminal_oxygens)): + bond = mol.GetBondBetweenAtoms( + P_atom.GetIdx(), terminal_oxygens[ii].GetIdx() + ) + bond.SetBondType(Chem.rdchem.BondType.SINGLE) + terminal_oxygens[ii].SetFormalCharge(-1) + + +def sanitize_phosphate(mol): + for atom in mol.GetAtoms(): + sanitize_phosphate_Patom(atom) + return mol + + +def sanitize_sulfate_Satom(S_atom, verbose=True): + from rdkit import Chem + + if S_atom.GetSymbol() == "S": + terminal_oxygens = get_terminal_oxygens(S_atom) + mol = S_atom.GetOwningMol() + if len(terminal_oxygens) == 3: + if verbose: + print("Sulfate group detected, sanitizing it...") + # set one S-O and two S=O + bond1 = mol.GetBondBetweenAtoms( + S_atom.GetIdx(), terminal_oxygens[0].GetIdx() + ) + bond1.SetBondType(Chem.rdchem.BondType.SINGLE) + terminal_oxygens[0].SetFormalCharge(-1) + for ii in range(1, len(terminal_oxygens)): + bond = mol.GetBondBetweenAtoms( + S_atom.GetIdx(), terminal_oxygens[ii].GetIdx() + ) + bond.SetBondType(Chem.rdchem.BondType.DOUBLE) + + +def sanitize_sulfate(mol): + for atom in mol.GetAtoms(): + sanitize_sulfate_Satom(atom) + return mol + + +def sanitize_carboxyl_Catom(C_atom, verbose=True): + from rdkit import Chem + + if C_atom.GetSymbol() == "C": + terminal_oxygens = get_terminal_oxygens(C_atom) + mol = C_atom.GetOwningMol() + if len(terminal_oxygens) == 2: + if verbose: + print("Carbonxyl group detected, sanitizing it...") + # set one C-O and one C=O + bond1 = mol.GetBondBetweenAtoms( + C_atom.GetIdx(), terminal_oxygens[0].GetIdx() + ) + bond1.SetBondType(Chem.rdchem.BondType.SINGLE) + terminal_oxygens[0].SetFormalCharge(-1) + + bond2 = mol.GetBondBetweenAtoms( + C_atom.GetIdx(), terminal_oxygens[1].GetIdx() + ) + bond2.SetBondType(Chem.rdchem.BondType.DOUBLE) + terminal_oxygens[1].SetFormalCharge(0) + + +def sanitize_carboxyl(mol): + for atom in mol.GetAtoms(): + sanitize_carboxyl_Catom(atom) + return mol + + +def sanitize_guanidine_Catom(C_atom, verbose=True): + from rdkit import Chem + + if C_atom.GetSymbol() == "C": + terminal_NR2s = get_terminal_NR2s(C_atom) + mol = C_atom.GetOwningMol() + if len(terminal_NR2s) == 3: + if verbose: + print("Guanidyl group detected, sanitizing it...") + # set two C-N and one C=N+ + bond1 = mol.GetBondBetweenAtoms(C_atom.GetIdx(), terminal_NR2s[0].GetIdx()) + bond1.SetBondType(Chem.rdchem.BondType.SINGLE) + terminal_NR2s[0].SetFormalCharge(-1) + + bond2 = mol.GetBondBetweenAtoms(C_atom.GetIdx(), terminal_NR2s[1].GetIdx()) + bond2.SetBondType(Chem.rdchem.BondType.SINGLE) + terminal_NR2s[1].SetFormalCharge(0) + + bond3 = mol.GetBondBetweenAtoms(C_atom.GetIdx(), terminal_NR2s[2].GetIdx()) + bond3.SetBondType(Chem.rdchem.BondType.DOUBLE) + terminal_NR2s[2].SetFormalCharge(1) + + +def sanitize_guanidine(mol): + for atom in mol.GetAtoms(): + sanitize_guanidine_Catom(atom) + return mol + + +def sanitize_nitro_Natom(N_atom, verbose=True): + from rdkit import Chem + + if N_atom.GetSymbol() == "N": + terminal_oxygens = get_terminal_oxygens(N_atom) + mol = N_atom.GetOwningMol() + if len(terminal_oxygens) == 2: + if verbose: + print("Nitro group detected, sanitizing it...") + # set one N-O and one N=O + bond1 = mol.GetBondBetweenAtoms( + N_atom.GetIdx(), terminal_oxygens[0].GetIdx() + ) + bond1.SetBondType(Chem.rdchem.BondType.SINGLE) + terminal_oxygens[0].SetFormalCharge(-1) + + bond2 = mol.GetBondBetweenAtoms( + N_atom.GetIdx(), terminal_oxygens[1].GetIdx() + ) + bond2.SetBondType(Chem.rdchem.BondType.DOUBLE) + terminal_oxygens[1].SetFormalCharge(0) + + +def sanitize_nitro(mol): + for atom in mol.GetAtoms(): + sanitize_nitro_Natom(atom) + return mol + + +def is_terminal_nitrogen(N_atom): + if N_atom.GetSymbol() == "N" and len(N_atom.GetNeighbors()) == 1: + return True + else: + return False + + +def sanitize_nitrine_Natom(atom, verbose=True): + from rdkit import Chem + + if atom.GetSymbol() == "N" and len(atom.GetNeighbors()) == 2: + mol = atom.GetOwningMol() + nei1, nei2 = atom.GetNeighbors()[0], atom.GetNeighbors()[1] + if nei1.GetSymbol() == "N" and nei2.GetSymbol() == "N": + if is_terminal_nitrogen(nei1): + N_terminal = nei1 + N_non_terminal = nei2 + elif is_terminal_nitrogen(nei2): + N_terminal = nei2 + N_non_terminal = nei1 + else: + N_terminal = None + N_non_terminal = None + if (N_terminal is not None) and (N_non_terminal is not None): + # set X-N=[N+]=[N-] + if verbose: + print("Detecting nitrine group, fixing it...") + bond = mol.GetBondBetweenAtoms(atom.GetIdx(), N_terminal.GetIdx()) + bond.SetBondType(Chem.rdchem.BondType.DOUBLE) + N_terminal.SetFormalCharge(-1) + + bond = mol.GetBondBetweenAtoms(atom.GetIdx(), N_non_terminal.GetIdx()) + bond.SetBondType(Chem.rdchem.BondType.DOUBLE) + atom.SetFormalCharge(1) + + +def contain_hetero_aromatic(mol): + flag = False + for atom in mol.GetAtoms(): + if atom.GetSymbol() != "C" and atom.GetIsAromatic(): + flag = True + break + return flag + + +# for carbon with explicit valence > 4 +def regularize_carbon_bond_order(atom, verbose=True): + from rdkit import Chem + + if atom.GetSymbol() == "C" and get_explicit_valence(atom) > 4: + if verbose: + print("Detecting carbon with explicit valence > 4, fixing it...") + mol = atom.GetOwningMol() + double_bond_idx = -1 + for nei in atom.GetNeighbors(): + bond = mol.GetBondBetweenAtoms(atom.GetIdx(), nei.GetIdx()) + if bond.GetBondTypeAsDouble() == 2: + double_bond_idx = bond.GetIdx() + break + if double_bond_idx != -1: + for bond in atom.GetBonds(): + if bond.GetIdx() != double_bond_idx: + bond.SetBondType(Chem.rdchem.BondType.SINGLE) + + +# for nitrogen with explicit valence > 4 +def regularize_nitrogen_bond_order(atom, verbose=True): + from rdkit import Chem + + mol = atom.GetOwningMol() + if atom.GetSymbol() == "N" and get_explicit_valence(atom) > 4: + O_atoms = get_terminal_oxygens(atom) + for O_atom in O_atoms: + bond = mol.GetBondBetweenAtoms(atom.GetIdx(), O_atom.GetIdx()) + if bond.GetBondTypeAsDouble() == 2: + bond.SetBondType(Chem.rdchem.BondType.SINGLE) + O_atom.SetFormalCharge(-1) + + +def sanitize_mol(mol, verbose=False): + for atom in mol.GetAtoms(): + sanitize_carboxyl_Catom(atom, verbose) + sanitize_guanidine_Catom(atom, verbose) + sanitize_phosphate_Patom(atom, verbose) + sanitize_sulfate_Satom(atom, verbose) + sanitize_nitro_Natom(atom, verbose) + sanitize_nitrine_Natom(atom, verbose) + regularize_carbon_bond_order(atom, verbose) + regularize_nitrogen_bond_order(atom, verbose) + return mol + + +# copy from FEprep +def mol_edit_log(mol, i, j): + if not mol.HasProp("edit"): + mol.SetProp("edit", "%d_%d" % (i, j)) # noqa: UP031 + else: + edited = mol.GetProp("edit") + mol.SetProp("edit", edited + ",%d_%d" % (i, j)) # noqa: UP031 + + +def kekulize_aromatic_heterocycles(mol_in, assign_formal_charge=True, sanitize=True): + from rdkit import Chem + from rdkit.Chem.rdchem import BondType + + mol = Chem.RWMol(mol_in) + rings = Chem.rdmolops.GetSymmSSSR(mol) + rings = [list(i) for i in list(rings)] + rings.sort(key=lambda r: len(r)) + + def search_and_assign_ring( + mol, ring, hetero, start, forward=True, start_switch=True + ): + j = start + switch = start_switch + lring = len(ring) + delta = 1 if forward else -1 + n_edit = 0 + n_double = 0 + while not ((j in hetero) & (not switch)): + btype = BondType.SINGLE if switch else BondType.DOUBLE + bond = mol.GetBondBetweenAtoms(ring[j], ring[(j + delta) % lring]) + if bond.GetBondType() == BondType.AROMATIC: + bond.SetBondType(btype) + mol_edit_log(mol, ring[j], ring[(j + delta) % lring]) + # print(ring[j], ring[(j + delta) % lring], bond.GetBondType()) + if btype == BondType.DOUBLE: + n_double += 1 + n_edit += 1 + else: + break + j = (j + delta) % lring + switch = not switch + return n_edit, n_double + + def print_bondtypes(mol, rings): + for ring in rings: + lring = len(ring) + btype = [] + for i in range(lring): + btype.append( + mol.GetBondBetweenAtoms( + ring[i], ring[(i + 1) % lring] + ).GetBondType() + ) + atoms = [mol.GetAtomWithIdx(i).GetSymbol() for i in ring] + print(ring) + print(atoms) + print(btype) + + def hetero_priority(idx, mol): + atom = mol.GetAtomWithIdx(idx) + sym = atom.GetSymbol() + valence = len(atom.GetBonds()) + + if (sym in ["O", "S"]) & (valence == 2): + return 0 + elif sym in ["N", "P", "As", "B"]: + if valence == 3: + return 1 + elif valence == 2: + return 2 + + # save carbon/hetero aromatic rings + CAr = [] + HAr = [] + for ring in rings: + lring = len(ring) + bAllAr = True + bAllC = True + for i in range(lring): + atom = mol.GetAtomWithIdx(ring[i]) + if atom.GetSymbol() != "C": + bAllC = False + + bond = mol.GetBondBetweenAtoms(ring[i], ring[(i + 1) % lring]) + if bond.GetBondType() != BondType.AROMATIC: + bAllAr = False + if bAllAr and bAllC: + CAr.append(ring) + elif bAllAr and not bAllC: + HAr.append(ring) + + if len(HAr) == 0: + # no hetrerocycles + return mol_in + else: + # edit heterocycles + for ring in HAr: + lring = len(ring) + cring = len(CAr) + hetero = [] + hasDouble = [] + fuseCAr = [] + fuseDouble = [] + for i in range(lring): + fuseCAr.append(-1) + for j in range(cring): + if ring[i] in CAr[j]: + fuseCAr[i] = j + break + if i > 1: + if (fuseCAr[i] == fuseCAr[i - 1]) & (fuseCAr[i] >= 0): + fuseDouble.append(i) + atom = mol.GetAtomWithIdx(ring[i]) + if atom.GetSymbol() != "C": + hetero.append(i) + atom_bonds = atom.GetBonds() + btype = [bond.GetBondType() for bond in atom_bonds] + # print(btype) + if BondType.DOUBLE in btype: + hasDouble.append(i) + bond = mol.GetBondBetweenAtoms(ring[i], ring[(i + 1) % lring]) + + if (fuseCAr[0] == fuseCAr[lring - 1]) & (fuseCAr[0] >= 0): + fuseDouble.append(0) + + if (len(hetero) > 0) | (len(hasDouble) > 0): + n_targetDouble = lring // 2 + n_targetEdit = lring + hetero_prior = {i: hetero_priority(ring[i], mol) for i in hetero} + hetero.sort(key=lambda i: hetero_prior[i]) + for i in hasDouble: + d1, e1 = search_and_assign_ring(mol, ring, hetero, i, forward=True) + d2, e2 = search_and_assign_ring(mol, ring, hetero, i, forward=False) + n_targetDouble -= d1 + d2 + 1 + n_targetEdit -= e1 + e2 + for i in fuseDouble: + bond = mol.GetBondBetweenAtoms(ring[i], ring[(i - 1) % lring]) + if bond.GetBondType() == BondType.AROMATIC: + bond.SetBondType(BondType.DOUBLE) + mol_edit_log(mol, ring[i], ring[(i - 1) % lring]) + d1, e1 = search_and_assign_ring(mol, ring, hetero, i, forward=True) + d2, e2 = search_and_assign_ring( + mol, ring, hetero, (i - 1) % lring, forward=False + ) + n_targetDouble -= d1 + d2 + 1 + n_targetEdit -= e1 + e2 + 1 + for i in hetero: + atom = mol.GetAtomWithIdx(ring[i]) + if (hetero_prior[i] == 2) | (n_targetDouble * 2 >= n_targetEdit): + forward_btype = mol.GetBondBetweenAtoms( + ring[i], ring[(i + 1) % lring] + ).GetBondType() + backward_btype = mol.GetBondBetweenAtoms( + ring[i], ring[(i - 1) % lring] + ).GetBondType() + if forward_btype != BondType.AROMATIC: + switch = forward_btype == BondType.DOUBLE + d1, e1 = search_and_assign_ring( + mol, ring, hetero, i, forward=False, start_switch=switch + ) + d2 = e2 = 0 + elif backward_btype != BondType.AROMATIC: + switch = backward_btype == BondType.DOUBLE + d1, e1 = search_and_assign_ring( + mol, ring, hetero, i, forward=True, start_switch=switch + ) + d2 = e2 = 0 + else: + d1, e1 = search_and_assign_ring( + mol, ring, hetero, i, forward=True, start_switch=True + ) + d2, e2 = search_and_assign_ring( + mol, ring, hetero, i, forward=False, start_switch=False + ) + n_targetDouble -= d1 + d2 + n_targetEdit -= e1 + e2 + else: + d1, e1 = search_and_assign_ring( + mol, ring, hetero, i, forward=True, start_switch=True + ) + d2, e2 = search_and_assign_ring( + mol, ring, hetero, i, forward=False, start_switch=True + ) + n_targetDouble -= d1 + d2 + n_targetEdit -= e1 + e2 + + for ring in CAr: + lring = len(ring) + for i in range(lring): + bond = mol.GetBondBetweenAtoms(ring[i], ring[(i + 1) % lring]) + bond.SetBondType(BondType.AROMATIC) + print("Manual kekulization for aromatic heterocycles:") + print_bondtypes(mol, rings) + + atoms = mol.GetAtoms() + for i in range(len(atoms)): + mol.ReplaceAtom(i, Chem.Atom(atoms[i].GetSymbol())) + mol_edited = mol.GetMol() + # charge assignment + if assign_formal_charge: + mol_edited = regularize_formal_charges(mol_edited, sanitize=False) + if not sanitize: + return mol_edited + else: + try: + Chem.SanitizeMol(mol_edited) + return mol_edited + except Exception as e: + raise RuntimeError( + f"Manual kekulization for aromatic heterocycles failed, below are errors:\n\t {e}" + ) + + +def convert_by_obabel( + mol, cache_dir=os.path.join(os.getcwd(), ".cache"), obabel_path="obabel" +): + from openbabel import openbabel + from rdkit import Chem + + if not os.path.exists(cache_dir): + os.mkdir(cache_dir) + if mol.HasProp("_Name"): + name = mol.GetProp("_Name") + else: + name = f"mol{int(time.time())}" + mol_file_in = os.path.join(cache_dir, f"{name}.mol") + mol_file_out = os.path.join(cache_dir, f"{name}_obabel.mol") + Chem.MolToMolFile(mol, mol_file_in, kekulize=False) + obConversion = openbabel.OBConversion() + obConversion.SetInAndOutFormats("mol", "mol") + mol = openbabel.OBMol() + obConversion.ReadFile(mol, mol_file_in) + obConversion.WriteFile(mol, mol_file_out) + mol_obabel = Chem.MolFromMolFile(mol_file_out, removeHs=False, sanitize=False) + return mol_obabel + + +def super_sanitize_mol(mol, name=None, verbose=True): + from rdkit import Chem + + if name is None: + if mol.HasProp("_Name"): + name = mol.GetProp("_Name") + else: + name = "mol" + try: + if verbose: + print("=====Stage 1: use Hermite procedure=====") + # use our procedure + mol = sanitize_mol(mol, verbose) + mol = regularize_formal_charges(mol, sanitize=False) + mol_copy = deepcopy(mol) + Chem.SanitizeMol(mol_copy) + if verbose: + print(name, "Success.") + return mol_copy + except Exception as e: + try: + if verbose: + print( + "Hermite procedure failed, maybe due to unsupported representation of hetero aromatic rings, re-try with obabel" + ) + print("=====Stage 2: re-try with obabel=====") + mol = convert_by_obabel(mol) + mol = sanitize_mol(mol, verbose) + mol = kekulize_aromatic_heterocycles( + mol, assign_formal_charge=False, sanitize=False + ) # aromatic heterocycles + mol = regularize_formal_charges(mol, sanitize=False) + mol_copy = deepcopy(mol) + Chem.SanitizeMol(mol_copy) + if verbose: + print(name, "Success.") + return mol_copy + except Exception as e: + if verbose: + print(e) + print(name, "Failed!") + return None + + +class Sanitizer: + def __init__(self, level="medium", raise_errors=True, verbose=False): + """Set up sanitizer. + --------. + + Parameters + ---------- + level : 'low', 'medium' or 'high'. + `low` - use rdkit.Chem.SanitizeMol() to sanitize + `medium` - before using rdkit, assign formal charges of each atom first, which requires + the rightness of bond order information + `high` - try to regularize bond order of nitro, phosphate, sulfate, nitrine, guanidine, + pyridine-oxide function groups and aromatic heterocycles. If failed, the program + will call obabel to pre-process the mol object and re-try the procedure. + raise_errors : bool, default=True + If True, raise SanitizeError when failed. + verbose : bool, default=False + If True, print error information when failed. + """ + self._check_level(level) + self.level = level + self.raise_errors = raise_errors + self.verbose = verbose + + def _check_level(self, level): + if level not in ["low", "medium", "high"]: + raise ValueError( + f"Invalid level '{level}', please set to 'low', 'medium' or 'high'" + ) + + def _handle_exception(self, error_info): + if self.raise_errors: + raise SanitizeError(error_info) + elif self.verbose: + print(error_info) + + def sanitize(self, mol): + """Sanitize mol according to `self.level`. If failed, return None.""" + from rdkit import Chem + + if self.level == "low": + try: + Chem.SanitizeMol(mol) + return mol + except Exception as e: + error_info = f"Sanitization Failed, please use more strict sanitizer by setting 'level' to 'medium' or 'high'. The error occurs:\n\t{e}" + self._handle_exception(error_info) + return None + elif self.level == "medium": + try: + mol = regularize_formal_charges(mol, sanitize=False) + Chem.SanitizeMol(mol) + return mol + except Exception as e: + error_info = f"Sanitization Failed, please use more strict sanitizer by setting 'level' to 'high'. The error occurs:\n\t{e}" + self._handle_exception(error_info) + return None + elif self.level == "high": + mol = super_sanitize_mol(mol, verbose=self.verbose) + error_info = "Sanitization Failed. Please check your molecule file." + if mol is None: + self._handle_exception(error_info) + return mol + + +class SanitizeError(Exception): + def __init__(self, content="Sanitization Failed."): + self.content = content + + def __str__(self): + return self.content + + def __repr__(self): + return self.__str__() diff --git a/dpdata/rdkit/utils.py b/dpdata/rdkit/utils.py new file mode 100644 index 000000000..efeef6070 --- /dev/null +++ b/dpdata/rdkit/utils.py @@ -0,0 +1,131 @@ +from __future__ import annotations + +import numpy as np + + +def mol_to_system_data(mol): + from rdkit import Chem + + if not isinstance(mol, Chem.rdchem.Mol): + raise TypeError(f"rdkit.Chem.Mol required, not {type(mol)}") + + num_confs = mol.GetNumConformers() + if num_confs: + atom_symbols = [at.GetSymbol() for at in mol.GetAtoms()] + atom_names, atom_types, atom_numbs = np.unique( + atom_symbols, return_inverse=True, return_counts=True + ) + coords = np.array([conf.GetPositions() for conf in mol.GetConformers()]) + bonds = np.array( + [ + [ + bond.GetBeginAtomIdx(), + bond.GetEndAtomIdx(), + bond.GetBondTypeAsDouble(), + ] + for bond in mol.GetBonds() + ] + ) + formal_charges = np.array( + [at.GetFormalCharge() for at in mol.GetAtoms()], dtype=np.int32 + ) + data = {} + data["atom_numbs"] = list(atom_numbs) + data["atom_names"] = list(atom_names) + data["atom_types"] = atom_types + data["cells"] = np.array( + [ + [[100.0, 0.0, 0.0], [0.0, 100.0, 0.0], [0.0, 0.0, 100.0]] + for _ in range(num_confs) + ] + ) + data["coords"] = coords + data["bonds"] = bonds + data["formal_charges"] = formal_charges + data["orig"] = np.array([0.0, 0.0, 0.0]) + # other properties + if mol.HasProp("_Name"): + data["_name"] = mol.GetProp("_Name") + return data + else: + raise ValueError("The moleclue does not contain 3-D conformers") + + +def system_data_to_mol(data): + from rdkit import Chem + + mol_ed = Chem.RWMol() + atom_symbols = [data["atom_names"][i] for i in data["atom_types"]] + # add atoms + for atom_type in data["atom_types"]: + symbol = data["atom_names"][atom_type] + atom = Chem.Atom(symbol) + mol_ed.AddAtom(atom) + # add bonds + for bond_info in data["bonds"]: + if bond_info[2] == 1: + mol_ed.AddBond(int(bond_info[0]), int(bond_info[1]), Chem.BondType.SINGLE) + elif bond_info[2] == 2: + mol_ed.AddBond(int(bond_info[0]), int(bond_info[1]), Chem.BondType.DOUBLE) + elif bond_info[2] == 3: + mol_ed.AddBond(int(bond_info[0]), int(bond_info[1]), Chem.BondType.TRIPLE) + elif bond_info[2] == 1.5: + mol_ed.AddBond(int(bond_info[0]), int(bond_info[1]), Chem.BondType.AROMATIC) + # set conformers + for frame_idx in range(data["coords"].shape[0]): + conf = Chem.rdchem.Conformer(len(data["atom_types"])) + for atom_idx in range(len(data["atom_types"])): + conf.SetAtomPosition(atom_idx, data["coords"][frame_idx][atom_idx]) + mol_ed.AddConformer(conf, assignId=True) + mol = mol_ed.GetMol() + # set formal charges + for idx, atom in enumerate(mol.GetAtoms()): + atom.SetFormalCharge(int(data["formal_charges"][idx])) + # set mol name + if "_name" in list(data.keys()): + mol.SetProp("_Name", data["_name"]) + # sanitize + Chem.SanitizeMol(mol_ed) + return mol + + +def check_same_atom(atom_1, atom_2): + if atom_1.GetIdx() != atom_2.GetIdx(): + return False + elif atom_1.GetSymbol() != atom_2.GetSymbol(): + return False + else: + return True + + +def check_same_molecule(mol_1, mol_2): + flag = True + for bond_1, bond_2 in zip(mol_1.GetBonds(), mol_2.GetBonds()): + begin_atom_1, end_atom_1 = bond_1.GetBeginAtom(), bond_1.GetEndAtom() + begin_atom_2, end_atom_2 = bond_2.GetBeginAtom(), bond_2.GetEndAtom() + if not check_same_atom(begin_atom_1, begin_atom_2): + flag = False + break + elif not check_same_atom(end_atom_1, end_atom_2): + flag = False + break + return flag + + +def check_molecule_list(mols): + flag = True + for mol in mols[1:]: + if not check_same_molecule(mol, mols[0]): + flag = False + break + return flag + + +def combine_molecules(mols): + if check_molecule_list(mols): + for mol in mols[1:]: + for conf in mol.GetConformers(): + mols[0].AddConformer(conf, assignId=True) + return mols[0] + else: + raise ValueError("molecules are not of the same topology.") diff --git a/dpdata/siesta/__init__.py b/dpdata/siesta/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/dpdata/siesta/aiMD_output.py b/dpdata/siesta/aiMD_output.py index 766ced212..daa4f6a25 100644 --- a/dpdata/siesta/aiMD_output.py +++ b/dpdata/siesta/aiMD_output.py @@ -1,13 +1,15 @@ # !/usr/bin/python3 +from __future__ import annotations import numpy as np ev2ev = 1 ang2ang = 1 + #############################read output##################################### def get_single_line_tail(fin, keyword, num=1): - file = open(fin, 'r') + file = open(fin) part_res = [] for value in file: if keyword in value: @@ -17,12 +19,21 @@ def get_single_line_tail(fin, keyword, num=1): file.close() return part_res + ## atomnum: number of atoms, row numbers ## begin_column: begin column num ## read_column_num: read column num ## column_num: the column number in nxet reading line -def extract_keyword(fout, keyword, down_line_num, begin_column, read_column_num, is_repeated_read, column_num): - file = open(fout, 'r') +def extract_keyword( + fout, + keyword, + down_line_num, + begin_column, + read_column_num, + is_repeated_read, + column_num, +): + file = open(fout) ret = [] part_ret = [] flag = 0 @@ -61,17 +72,18 @@ def extract_keyword(fout, keyword, down_line_num, begin_column, read_column_num, file.close() return part_ret + def obtain_nframe(fname): - fp = open(fname, 'r') + fp = open(fname) flag = False idx = 0 temp = 0 for ii in fp: - if 'siesta: Stress tensor (static) (eV/Ang**3):' in ii: + if "siesta: Stress tensor (static) (eV/Ang**3):" in ii: flag = True continue if flag: - if not 'siesta: Pressure (static):' in ii: + if "siesta: Pressure (static):" not in ii: if len(ii.split()) == 3: temp += 1 if temp == 3: @@ -82,34 +94,42 @@ def obtain_nframe(fname): fp.close() return idx + def get_atom_types(fout, atomnums): - covert_type = extract_keyword(fout, 'outcoor: Atomic coordinates (Ang):', atomnums, 3, 4, 0, 6)[0] + covert_type = extract_keyword( + fout, "outcoor: Atomic coordinates (Ang):", atomnums, 3, 4, 0, 6 + )[0] atomtype = [] # print(covert_type) for i in range(0, len(covert_type)): atomtype.append(int(covert_type[i]) - 1) return atomtype + def get_atom_name(fout): - file = open(fout, 'r') + file = open(fout) ret = [] for value in file: - if 'Species number:' in value: + if "Species number:" in value: for j in range(len(value.split())): - if value.split()[j] == 'Label:': - ret.append(value.split()[j+1]) - break + if value.split()[j] == "Label:": + ret.append(value.split()[j + 1]) + break file.close() return ret + def get_atom_numbs(atomtypes): atom_numbs = [] for i in set(atomtypes): atom_numbs.append(atomtypes.count(i)) return atom_numbs + def get_virial(fout, cell): - viri = extract_keyword(fout, 'siesta: Stress tensor (static) (eV/Ang**3):', 3, 0, 3, 1, 3) + viri = extract_keyword( + fout, "siesta: Stress tensor (static) (eV/Ang**3):", 3, 0, 3, 1, 3 + ) vols = [] length = obtain_nframe(fout) for ii in range(length): @@ -120,6 +140,7 @@ def get_virial(fout, cell): viri[ii][jj] *= vols[ii] return viri + def covert_dimension(arr, num): arr = np.array(arr) frames = len(arr) @@ -128,23 +149,39 @@ def covert_dimension(arr, num): ret[i] = arr[i].reshape(num, 3) return ret + def get_aiMD_frame(fname): - NumberOfSpecies = int(get_single_line_tail(fname, 'redata: Number of Atomic Species')[0]) + NumberOfSpecies = int( + get_single_line_tail(fname, "redata: Number of Atomic Species")[0] + ) atom_names = get_atom_name(fname) - tot_natoms = int(get_single_line_tail(fname, 'Number of atoms', 3)[0]) + tot_natoms = int(get_single_line_tail(fname, "Number of atoms", 3)[0]) atom_types = get_atom_types(fname, tot_natoms) atom_numbs = get_atom_numbs(atom_types) - assert (max(atom_types) + 1 == NumberOfSpecies) - - cell = extract_keyword(fname, 'outcell: Unit cell vectors (Ang):', 3, 0, 3, 1, 3) - coord = extract_keyword(fname, 'outcoor: Atomic coordinates (Ang):', tot_natoms, 0, 3, 1, 6) - energy = get_single_line_tail(fname, 'siesta: E_KS(eV) =') - force = extract_keyword(fname, 'siesta: Atomic forces (eV/Ang):', tot_natoms, 1, 4, 1, 4) + assert max(atom_types) + 1 == NumberOfSpecies + + cell = extract_keyword(fname, "outcell: Unit cell vectors (Ang):", 3, 0, 3, 1, 3) + coord = extract_keyword( + fname, "outcoor: Atomic coordinates (Ang):", tot_natoms, 0, 3, 1, 6 + ) + energy = get_single_line_tail(fname, "siesta: E_KS(eV) =") + force = extract_keyword( + fname, "siesta: Atomic forces (eV/Ang):", tot_natoms, 1, 4, 1, 4 + ) virial = get_virial(fname, cell) cells = covert_dimension(np.array(cell), 3) coords = covert_dimension(np.array(coord), tot_natoms) forces = covert_dimension(np.array(force), tot_natoms) virials = covert_dimension(np.array(virial), 3) - return atom_names, atom_numbs, np.array(atom_types), cells, coords, np.array(energy), forces, virials + return ( + atom_names, + atom_numbs, + np.array(atom_types), + cells, + coords, + np.array(energy), + forces, + virials, + ) diff --git a/dpdata/siesta/output.py b/dpdata/siesta/output.py index e5969b279..0c944d5b5 100644 --- a/dpdata/siesta/output.py +++ b/dpdata/siesta/output.py @@ -1,4 +1,5 @@ -#!/usr/bin/python3 +#!/usr/bin/python3 +from __future__ import annotations import numpy as np @@ -8,7 +9,7 @@ #############################read output##################################### def get_single_line_tail(fin, keyword, num=1): - file = open(fin, 'r') + file = open(fin) res = [] for value in file: if keyword in value: @@ -23,7 +24,7 @@ def get_single_line_tail(fin, keyword, num=1): ## begin_column: begin column num ## column_num: read column num def extract_keyword(fout, keyword, down_line_num, begin_column, column_num): - file = open(fout, 'r') + file = open(fout) ret = [] flag = 0 idx = 0 @@ -53,24 +54,28 @@ def extract_keyword(fout, keyword, down_line_num, begin_column, column_num): def get_atom_types(fout, atomnums): - covert_type = extract_keyword(fout, 'outcoor: Atomic coordinates (Ang):', atomnums, 3, 4) + covert_type = extract_keyword( + fout, "outcoor: Atomic coordinates (Ang):", atomnums, 3, 4 + ) atomtype = [] for i in range(0, len(covert_type)): atomtype.append(int(covert_type[i]) - 1) return atomtype + def get_atom_name(fout): - file = open(fout, 'r') + file = open(fout) ret = [] for value in file: - if 'Species number:' in value: + if "Species number:" in value: for j in range(len(value.split())): - if value.split()[j] == 'Label:': - ret.append(value.split()[j+1]) - break + if value.split()[j] == "Label:": + ret.append(value.split()[j + 1]) + break file.close() return ret + def get_atom_numbs(atomtypes): atom_numbs = [] for i in set(atomtypes): @@ -83,7 +88,7 @@ def get_virial(fout, cells): for ii in cells: ### calucate vol vols.append(np.linalg.det(ii.reshape([3, 3]))) - ret = extract_keyword(fout, 'siesta: Stress tensor (static) (eV/Ang**3):', 3, 1, 4) + ret = extract_keyword(fout, "siesta: Stress tensor (static) (eV/Ang**3):", 3, 1, 4) ret = np.array([ret]) for idx, ii in enumerate(ret): ## siesta: 1eV/A^3= 1.60217*10^11 Pa , ---> qe: kBar=10^8Pa @@ -93,16 +98,20 @@ def get_virial(fout, cells): def obtain_frame(fname): - NumberOfSpecies = int(get_single_line_tail(fname, 'redata: Number of Atomic Species')[0]) + NumberOfSpecies = int( + get_single_line_tail(fname, "redata: Number of Atomic Species")[0] + ) atom_names = get_atom_name(fname) - tot_natoms = int(get_single_line_tail(fname, 'Number of atoms', 3)[0]) + tot_natoms = int(get_single_line_tail(fname, "Number of atoms", 3)[0]) atom_types = get_atom_types(fname, tot_natoms) atom_numbs = get_atom_numbs(atom_types) - assert (max(atom_types) + 1 == NumberOfSpecies) - cell = extract_keyword(fname, 'outcell: Unit cell vectors (Ang):', 3, 0, 3) - coord = extract_keyword(fname, 'outcoor: Atomic coordinates (Ang):', tot_natoms, 0, 3) - energy = get_single_line_tail(fname, 'siesta: E_KS(eV) =') - force = extract_keyword(fname, 'siesta: Atomic forces (eV/Ang):', tot_natoms, 1, 4) + assert max(atom_types) + 1 == NumberOfSpecies + cell = extract_keyword(fname, "outcell: Unit cell vectors (Ang):", 3, 0, 3) + coord = extract_keyword( + fname, "outcoor: Atomic coordinates (Ang):", tot_natoms, 0, 3 + ) + energy = get_single_line_tail(fname, "siesta: E_KS(eV) =") + force = extract_keyword(fname, "siesta: Atomic forces (eV/Ang):", tot_natoms, 1, 4) virial = get_virial(fname, np.array([cell])) cell = np.array(cell).reshape(3, 3) @@ -121,6 +130,13 @@ def obtain_frame(fname): # data['forces'] = np.array([force]) # data['virials'] = virial # return data - return atom_names, atom_numbs, np.array(atom_types), np.array([cell]), np.array([coord]), \ - np.array(energy), np.array([force]), np.array([virial]) - + return ( + atom_names, + atom_numbs, + np.array(atom_types), + np.array([cell]), + np.array([coord]), + np.array(energy), + np.array([force]), + np.array([virial]), + ) diff --git a/dpdata/stat.py b/dpdata/stat.py new file mode 100644 index 000000000..0b04d5700 --- /dev/null +++ b/dpdata/stat.py @@ -0,0 +1,179 @@ +from __future__ import annotations + +from abc import ABCMeta, abstractmethod +from functools import lru_cache +from typing import Any + +import numpy as np + +from dpdata.system import LabeledSystem, MultiSystems + + +def mae(errors: np.ndarray) -> np.floating[Any]: + """Compute the mean absolute error (MAE). + + Parameters + ---------- + errors : np.ndarray + errors between two values + + Returns + ------- + floating[Any] + mean absolute error (MAE) + """ + return np.mean(np.abs(errors)) + + +def rmse(errors: np.ndarray) -> np.floating[Any]: + """Compute the root mean squared error (RMSE). + + Parameters + ---------- + errors : np.ndarray + errors between two values + + Returns + ------- + floating[Any] + root mean squared error (RMSE) + """ + return np.sqrt(np.mean(np.square(errors))) + + +class ErrorsBase(metaclass=ABCMeta): + """Compute errors (deviations) between two systems. The type of system is assigned by SYSTEM_TYPE. + + Parameters + ---------- + system_1 : object + system 1 + system_2 : object + system 2 + """ + + SYSTEM_TYPE = object + + def __init__(self, system_1: SYSTEM_TYPE, system_2: SYSTEM_TYPE) -> None: + assert isinstance(system_1, self.SYSTEM_TYPE), ( + f"system_1 should be {self.SYSTEM_TYPE.__name__}" + ) + assert isinstance(system_2, self.SYSTEM_TYPE), ( + f"system_2 should be {self.SYSTEM_TYPE.__name__}" + ) + self.system_1 = system_1 + self.system_2 = system_2 + + @property + @abstractmethod + def e_errors(self) -> np.ndarray: + """Energy errors.""" + + @property + @abstractmethod + def f_errors(self) -> np.ndarray: + """Force errors.""" + + @property + def e_mae(self) -> np.floating[Any]: + """Energy MAE.""" + return mae(self.e_errors) + + @property + def e_rmse(self) -> np.floating[Any]: + """Energy RMSE.""" + return rmse(self.e_errors) + + @property + def f_mae(self) -> np.floating[Any]: + """Force MAE.""" + return mae(self.f_errors) + + @property + def f_rmse(self) -> np.floating[Any]: + """Force RMSE.""" + return rmse(self.f_errors) + + +class Errors(ErrorsBase): + """Compute errors (deviations) between two LabeledSystems. + + Parameters + ---------- + system_1 : object + system 1 + system_2 : object + system 2 + + Examples + -------- + Get errors between referenced system and predicted system: + + >>> e = dpdata.stat.Errors(system_1, system_2) + >>> print("%.4f %.4f %.4f %.4f" % (e.e_mae, e.e_rmse, e.f_mae, e.f_rmse)) + """ + + SYSTEM_TYPE = LabeledSystem + + @property + @lru_cache + def e_errors(self) -> np.ndarray: + """Energy errors.""" + assert isinstance(self.system_1, self.SYSTEM_TYPE) + assert isinstance(self.system_2, self.SYSTEM_TYPE) + return self.system_1["energies"] - self.system_2["energies"] + + @property + @lru_cache + def f_errors(self) -> np.ndarray: + """Force errors.""" + assert isinstance(self.system_1, self.SYSTEM_TYPE) + assert isinstance(self.system_2, self.SYSTEM_TYPE) + return (self.system_1["forces"] - self.system_2["forces"]).ravel() + + +class MultiErrors(ErrorsBase): + """Compute errors (deviations) between two MultiSystems. + + Parameters + ---------- + system_1 : object + system 1 + system_2 : object + system 2 + + Examples + -------- + Get errors between referenced system and predicted system: + + >>> e = dpdata.stat.MultiErrors(system_1, system_2) + >>> print("%.4f %.4f %.4f %.4f" % (e.e_mae, e.e_rmse, e.f_mae, e.f_rmse)) + """ + + SYSTEM_TYPE = MultiSystems + + @property + @lru_cache + def e_errors(self) -> np.ndarray: + """Energy errors.""" + assert isinstance(self.system_1, self.SYSTEM_TYPE) + assert isinstance(self.system_2, self.SYSTEM_TYPE) + errors = [] + for nn in self.system_1.systems.keys(): + ss1 = self.system_1[nn] + ss2 = self.system_2[nn] + errors.append(Errors(ss1, ss2).e_errors.ravel()) + return np.concatenate(errors) + + @property + @lru_cache + def f_errors(self) -> np.ndarray: + """Force errors.""" + assert isinstance(self.system_1, self.SYSTEM_TYPE) + assert isinstance(self.system_2, self.SYSTEM_TYPE) + errors = [] + for nn in self.system_1.systems.keys(): + ss1 = self.system_1[nn] + ss2 = self.system_2[nn] + errors.append(Errors(ss1, ss2).f_errors.ravel()) + return np.concatenate(errors) diff --git a/dpdata/system.py b/dpdata/system.py index 8cf3e680a..4c8f350a2 100644 --- a/dpdata/system.py +++ b/dpdata/system.py @@ -1,53 +1,59 @@ -#%% -import os +# %% +from __future__ import annotations + import glob -import inspect -import numpy as np -import dpdata.lammps.lmp -import dpdata.lammps.dump -import dpdata.vasp.poscar -import dpdata.vasp.xml -import dpdata.vasp.outcar -import dpdata.deepmd.raw -import dpdata.deepmd.comp -import dpdata.qe.traj -import dpdata.qe.scf -import dpdata.siesta.output -import dpdata.siesta.aiMD_output -import dpdata.md.pbc -import dpdata.gaussian.log -import dpdata.amber.md -import dpdata.cp2k.output -from dpdata.cp2k.output import Cp2kSystems -import dpdata.pwmat.movement -import dpdata.pwmat.atomconfig -import dpdata.fhi_aims.output -import dpdata.gromacs.gro +import hashlib +import numbers +import os +import warnings from copy import deepcopy -from monty.json import MSONable -from monty.serialization import loadfn,dumpfn -from dpdata.periodic_table import Element -from dpdata.xyz.quip_gap_xyz import QuipGapxyzSystems - +from typing import ( + TYPE_CHECKING, + Any, + Iterable, + Literal, + overload, +) -class Register: - def __init__(self): - self.funcs = {} +import numpy as np - def register_funcs(self, fmt): - def decorator(func): - self.funcs[fmt] = func - return func - return decorator +import dpdata +import dpdata.md.pbc - def __add__(self, other): - self.funcs.update(other.funcs) - return self +# ensure all plugins are loaded! +import dpdata.plugins +import dpdata.plugins.deepmd +from dpdata.amber.mask import load_param_file, pick_by_amber_mask +from dpdata.data_type import Axis, DataError, DataType, get_data_types +from dpdata.driver import Driver, Minimizer +from dpdata.format import Format +from dpdata.plugin import Plugin +from dpdata.utils import ( + add_atom_names, + elements_index_map, + remove_pbc, + sort_atom_names, + utf8len, +) + +if TYPE_CHECKING: + import parmed + + +def load_format(fmt): + fmt = fmt.lower() + formats = Format.get_formats() + if fmt in formats: + return formats[fmt]() + raise NotImplementedError( + "Unsupported data format {}. Supported formats: {}".format( + fmt, " ".join(formats) + ) + ) -class System (MSONable) : - ''' - The data System +class System: + """The data System. A data System (a concept used by `deepmd-kit `_) contains frames (e.g. produced by an MD simulation) that has the same number of atoms of the same type. @@ -68,18 +74,42 @@ class System (MSONable) : Restrictions: - `d_example['orig']` is always [0, 0, 0] - `d_example['cells'][ii]` is always lower triangular (lammps cell tensor convention) - ''' - - def __init__ (self, - file_name = None, - fmt = 'auto', - type_map = None, - begin = 0, - step = 1, - data = None, - **kwargs) : - """ - Constructor + + Attributes + ---------- + DTYPES : tuple[DataType, ...] + data types of this class + """ + + DTYPES: tuple[DataType, ...] = ( + DataType("atom_numbs", list, (Axis.NTYPES,)), + DataType("atom_names", list, (Axis.NTYPES,)), + DataType("atom_types", np.ndarray, (Axis.NATOMS,)), + DataType("orig", np.ndarray, (3,)), + DataType("cells", np.ndarray, (Axis.NFRAMES, 3, 3), deepmd_name="box"), + DataType( + "coords", np.ndarray, (Axis.NFRAMES, Axis.NATOMS, 3), deepmd_name="coord" + ), + DataType( + "real_atom_types", np.ndarray, (Axis.NFRAMES, Axis.NATOMS), required=False + ), + DataType("real_atom_names", list, (Axis.NTYPES,), required=False), + DataType("nopbc", bool, required=False), + ) + + def __init__( + self, + # some formats do not use string as input + file_name: Any = None, + fmt: str = "auto", + type_map: list[str] | None = None, + begin: int = 0, + step: int = 1, + data: dict[str, Any] | None = None, + convergence_check: bool = True, + **kwargs, + ): + """Constructor. Parameters ---------- @@ -93,10 +123,49 @@ def __init__ (self, - ``deepmd/raw``: deepmd-kit raw - ``deepmd/npy``: deepmd-kit compressed format (numpy binary) - ``vasp/poscar``: vasp POSCAR + - ``vasp/contcar``: vasp contcar + - ``vasp/string``: vasp string + - ``vasp/outcar``: vasp outcar + - ``vasp/xml``: vasp xml - ``qe/cp/traj``: Quantum Espresso CP trajectory files. should have: file_name+'.in' and file_name+'.pos' + - ``qe/pw/scf``: Quantum Espresso PW single point calculations. Both input and output files are required. If file_name is a string, it denotes the output file name. Input file name is obtained by replacing 'out' by 'in' from file_name. Or file_name is a list, with the first element being the input file name and the second element being the output filename. + - ``abacus/scf``: ABACUS pw/lcao scf. The directory containing INPUT file is required. + - ``abacus/md``: ABACUS pw/lcao MD. The directory containing INPUT file is required. + - ``abacus/relax``: ABACUS pw/lcao relax or cell-relax. The directory containing INPUT file is required. + - ``abacus/stru``: abacus stru + - ``abacus/lcao/scf``: abacus lcao scf + - ``abacus/pw/scf``: abacus pw scf + - ``abacus/lcao/md``: abacus lcao md + - ``abacus/pw/md``: abacus pw md + - ``abacus/lcao/relax``: abacus lcao relax + - ``abacus/pw/relax``: abacus pw relax - ``siesta/output``: siesta SCF output file - ``siesta/aimd_output``: siesta aimd output file - ``pwmat/atom.config``: pwmat atom.config + - ``pwmat/movement``: pwmat movement + - ``pwmat/output``: pwmat output + - ``pwmat/mlmd``: pwmat mlmd + - ``pwmat/final.config``: pwmat final.config + - ``quip/gap/xyz_file``: quip gap xyz_file + - ``quip/gap/xyz``: quip gap xyz + - ``fhi_aims/output``: fhi_aims output + - ``fhi_aims/md``: fhi_aims md + - ``fhi_aims/scf``: fhi_aims scf + - ``pymatgen/structure``: pymatgen structure + - ``pymatgen/molecule``: pymatgen molecule + - ``pymatgen/computedstructureentry``: pymatgen computedstructureentry + - ``amber/md``: amber md + - ``sqm/out``: sqm out + - ``sqm/in``: sqm in + - ``ase/structure``: ase structure + - ``gaussian/log``: gaussian log + - ``gaussian/md``: gaussian md + - ``gaussian/gjf``: gaussian gjf + - ``deepmd/comp``: deepmd comp + - ``deepmd/hdf5``: deepmd hdf5 + - ``gromacs/gro``: gromacs gro + - ``cp2k/aimd_output``: cp2k aimd_output + - ``cp2k/output``: cp2k output type_map : list of str Needed by formats lammps/lmp and lammps/dump. Maps atom type to name. The atom with type `ii` is mapped to `type_map[ii]`. If not provided the atom names are assigned to `'Type_1'`, `'Type_2'`, `'Type_3'`... @@ -105,107 +174,174 @@ def __init__ (self, step : int The number of skipped frames when loading MD trajectory. data : dict - The raw data of System class. + The raw data of System class. + convergence_check : boolean + Whether to request a convergence check. + **kwargs : dict + other parameters """ self.data = {} - self.data['atom_numbs'] = [] - self.data['atom_names'] = [] - self.data['atom_types'] = [] - self.data['orig'] = np.array([0, 0, 0]) - self.data['cells'] = [] - self.data['coords'] = [] + self.data["atom_numbs"] = [] + self.data["atom_names"] = [] + self.data["atom_types"] = [] + self.data["orig"] = np.array([0, 0, 0]) + self.data["cells"] = [] + self.data["coords"] = [] if data: - check_System(data) - self.data=data + self.data = data + self.check_data() return - if file_name is None : + if file_name is None: return - self.from_fmt(file_name, fmt, type_map=type_map, begin= begin, step=step, **kwargs) + self.from_fmt( + file_name, + fmt, + type_map=type_map, + begin=begin, + step=step, + convergence_check=convergence_check, + **kwargs, + ) if type_map is not None: self.apply_type_map(type_map) - register_from_funcs = Register() - register_to_funcs = Register() + def check_data(self): + """Check if data is correct. - def from_fmt(self, file_name, fmt='auto', **kwargs): - fmt = fmt.lower() - if fmt == 'auto': - fmt = os.path.basename(file_name).split('.')[-1].lower() - from_funcs = self.register_from_funcs.funcs - if fmt in from_funcs: - func = from_funcs[fmt] - args = inspect.getfullargspec(func).args - kwargs = {kk: kwargs[kk] for kk in kwargs if kk in args} - func(self, file_name, **kwargs) - else : - raise RuntimeError('unknow data format ' + fmt) - - def to(self, fmt, *args, **kwargs): + Raises + ------ + DataError + if data is not correct + """ + if not isinstance(self.data, dict): + raise DataError("data is not a dict!") + for dd in self.DTYPES: + dd.check(self) + if sum(self.get_atom_numbs()) != self.get_natoms(): + raise DataError( + "Sum of atom_numbs (%d) is not equal to natoms (%d)." # noqa: UP031 + % (sum(self.get_atom_numbs()), self.get_natoms()) + ) + + post_funcs = Plugin() + + def from_fmt(self, file_name: Any, fmt: str = "auto", **kwargs: Any): fmt = fmt.lower() - to_funcs = self.register_to_funcs.funcs - if fmt in to_funcs: - func = to_funcs[fmt] - func_args = inspect.getfullargspec(func).args - kwargs = {kk: kwargs[kk] for kk in kwargs if kk in func_args} - func(self, *args, **kwargs) - else : - raise RuntimeError('unknow data format %s. Accepted format: %s' % (fmt, " ".join(to_funcs))) + if fmt == "auto": + fmt = os.path.basename(file_name).split(".")[-1].lower() + return self.from_fmt_obj(load_format(fmt), file_name, **kwargs) + + def from_fmt_obj(self, fmtobj: Format, file_name: Any, **kwargs: Any): + data = fmtobj.from_system(file_name, **kwargs) + if data: + if isinstance(data, (list, tuple)): + for dd in data: + self.append(System(data=dd)) + else: + self.data = {**self.data, **data} + self.check_data() + if hasattr(fmtobj.from_system, "post_func"): + for post_f in fmtobj.from_system.post_func: # type: ignore + self.post_funcs.get_plugin(post_f)(self) + return self + + def to(self, fmt: str, *args: Any, **kwargs: Any) -> System: + """Dump systems to the specific format. + + Parameters + ---------- + fmt : str + format + *args + arguments + **kwargs + keyword arguments + + Returns + ------- + System + self + """ + return self.to_fmt_obj(load_format(fmt), *args, **kwargs) + + def to_fmt_obj(self, fmtobj: Format, *args: Any, **kwargs: Any): + return fmtobj.to_system(self.data, *args, **kwargs) def __repr__(self): return self.__str__() def __str__(self): - ret="Data Summary" - ret+="\nUnlabeled System" - ret+="\n-------------------" - ret+="\nFrame Numbers : %d"%self.get_nframes() - ret+="\nAtom Numbers : %d"%self.get_natoms() - ret+="\nElement List :" - ret+="\n-------------------" - ret+="\n"+" ".join(map(str,self.get_atom_names())) - ret+="\n"+" ".join(map(str,self.get_atom_numbs())) + ret = "Data Summary" + ret += "\nUnlabeled System" + ret += "\n-------------------" + ret += "\nFrame Numbers : %d" % self.get_nframes() # noqa: UP031 + ret += "\nAtom Numbers : %d" % self.get_natoms() # noqa: UP031 + ret += "\nElement List :" + ret += "\n-------------------" + ret += "\n" + " ".join(map(str, self.get_atom_names())) + ret += "\n" + " ".join(map(str, self.get_atom_numbs())) return ret + @overload + def __getitem__(self, key: int | slice | list | np.ndarray) -> System: ... + @overload + def __getitem__( + self, key: Literal["atom_names", "real_atom_names"] + ) -> list[str]: ... + @overload + def __getitem__(self, key: Literal["atom_numbs"]) -> list[int]: ... + @overload + def __getitem__(self, key: Literal["nopbc"]) -> bool: ... + @overload + def __getitem__( + self, key: Literal["orig", "coords", "energies", "forces", "virials"] + ) -> np.ndarray: ... + @overload + def __getitem__(self, key: str) -> Any: + # other cases, for example customized data + ... + def __getitem__(self, key): - """Returns proerty stored in System by key or by idx""" - if isinstance(key, (int, slice)): + """Returns proerty stored in System by key or by idx.""" + if isinstance(key, (int, slice, list, np.ndarray)): return self.sub_system(key) return self.data[key] - def __len__(self) : - """Returns number of frames in the system""" + def __len__(self) -> int: + """Returns number of frames in the system.""" return self.get_nframes() + def __add__(self, others): + """Magic method "+" operation.""" + self_copy = self.copy() + if isinstance(others, System): + other_copy = others.copy() + self_copy.append(other_copy) + elif isinstance(others, list): + for ii in others: + assert isinstance(ii, System) + ii_copy = ii.copy() + self_copy.append(ii_copy) + else: + raise RuntimeError("Unspported data structure") + return self.__class__.from_dict({"data": self_copy.data}) - def __add__(self,others) : - """magic method "+" operation """ - self_copy=self.copy() - if isinstance(others,System): - other_copy=others.copy() - self_copy.append(other_copy) - elif isinstance(others, list): - for ii in others: - assert(isinstance(ii,System)) - ii_copy=ii.copy() - self_copy.append(ii_copy) - else: - raise RuntimeError("Unspported data structure") - return self.__class__.from_dict({'data':self_copy.data}) - + def dump(self, filename: str, indent: int = 4): + """Dump .json or .yaml file.""" + from monty.serialization import dumpfn - def dump(self,filename,indent=4): - """dump .json or .yaml file """ - dumpfn(self.as_dict(),filename,indent=indent) + dumpfn(self.as_dict(), filename, indent=indent) + def map_atom_types( + self, type_map: dict[str, int] | list[str] | None = None + ) -> np.ndarray: + """Map the atom types of the system. - def map_atom_types(self,type_map=None): - """ - Map the atom types of the system Parameters ---------- - type_map : + type_map dict : {"H":0,"O":1} or list ["H","C","O","N"] The map between elements and index @@ -214,92 +350,88 @@ def map_atom_types(self,type_map=None): Returns ------- - new_atom_types : list + new_atom_types : np.ndarray The mapped atom types """ - if isinstance(type_map,dict) or type_map is None: - pass - elif isinstance(type_map,list): - type_map=dict(zip(type_map,range(len(type_map)))) + if isinstance(type_map, dict) or type_map is None: + pass + elif isinstance(type_map, list): + type_map = dict(zip(type_map, range(len(type_map)))) else: - raise RuntimeError("Unknown format") + raise RuntimeError("Unknown format") if type_map is None: - type_map=elements_index_map(self.get_atom_names().copy(),standard=True) + type_map = elements_index_map(self.get_atom_names().copy(), standard=True) - _set1=set(self.get_atom_names()) - _set2=set(list(type_map.keys())) + _set1 = set(self.get_atom_names()) + _set2 = set(list(type_map.keys())) assert _set1.issubset(_set2) - atom_types_list=[] - for name, numb in zip(self.get_atom_names(), self.get_atom_numbs()): - atom_types_list.extend([name]*numb) - new_atom_types=np.array([type_map[ii] for ii in atom_types_list],dtype=np.int) + atom_types_list = [] + for name, numb in zip(self.get_atom_names(), self.get_atom_numbs()): + atom_types_list.extend([name] * numb) + new_atom_types = np.array([type_map[ii] for ii in atom_types_list], dtype=int) return new_atom_types - @register_to_funcs.register_funcs("list") - def to_list(self): - """ - convert system to list, usefull for data collection - """ - if len(self)==0: - return [] - if len(self)==1: - return [self] - else: - systems=[] - for ii in range(len(self)): - systems.append(self.sub_system([ii])) - return systems - @staticmethod - def load(filename): - """rebuild System obj. from .json or .yaml file """ + def load(filename: str): + """Rebuild System obj. from .json or .yaml file.""" + from monty.serialization import loadfn + return loadfn(filename) - def as_dict(self): - """Returns data dict of System instance""" - d={"@module": self.__class__.__module__, - "@class": self.__class__.__name__, - "data": self.data - } + @classmethod + def from_dict(cls, data: dict): + """Construct a System instance from a data dict.""" + from monty.serialization import MontyDecoder # type: ignore + + decoded = { + k: MontyDecoder().process_decoded(v) + for k, v in data.items() + if not k.startswith("@") + } + return cls(**decoded) + + def as_dict(self) -> dict: + """Returns data dict of System instance.""" + d = { + "@module": self.__class__.__module__, + "@class": self.__class__.__name__, + "data": self.data, + } return d + def get_atom_names(self) -> list[str]: + """Returns name of atoms.""" + return self.data["atom_names"] - def get_atom_names(self): - """Returns name of atoms """ - return self.data['atom_names'] - + def get_atom_types(self) -> np.ndarray: + """Returns type of atoms.""" + return self.data["atom_types"] - def get_atom_types(self): - """Returns type of atoms """ - return self.data['atom_types'] + def get_atom_numbs(self) -> list[int]: + """Returns number of atoms.""" + return self.data["atom_numbs"] + def get_nframes(self) -> int: + """Returns number of frames in the system.""" + return len(self.data["cells"]) - def get_atom_numbs(self): - """Returns number of atoms """ - return self.data['atom_numbs'] - - - def get_nframes(self) : - """Returns number of frames in the system""" - return len(self.data['cells']) - - - def get_natoms(self) : - """Returns total number of atoms in the system""" - return len(self.data['atom_types']) + def get_natoms(self) -> int: + """Returns total number of atoms in the system.""" + return len(self.data["atom_types"]) + def get_ntypes(self) -> int: + """Returns total number of atom types in the system.""" + return len(self.data["atom_names"]) def copy(self): - """Returns a copy of the system. """ - return self.__class__.from_dict({'data':deepcopy(self.data)}) + """Returns a copy of the system.""" + return self.__class__.from_dict({"data": deepcopy(self.data)}) - - def sub_system(self, f_idx) : - """ - Construct a subsystem from the system + def sub_system(self, f_idx: int | slice | list | np.ndarray): + """Construct a subsystem from the system. Parameters ---------- @@ -311,58 +443,111 @@ def sub_system(self, f_idx) : sub_system : System The subsystem """ - tmp = System() - for ii in ['atom_numbs', 'atom_names', 'atom_types', 'orig'] : - tmp.data[ii] = self.data[ii] - - tmp.data['cells'] = self.data['cells'][f_idx].reshape(-1, 3, 3) - tmp.data['coords'] = self.data['coords'][f_idx].reshape(-1, self.data['coords'].shape[1], 3) - tmp.data['nopbc'] = self.nopbc - + tmp = self.__class__() + # convert int to array_like + if isinstance(f_idx, numbers.Integral): + f_idx = np.array([f_idx]) + assert not isinstance(f_idx, int) + for tt in self.DTYPES: + if tt.name not in self.data: + # skip optional data + continue + if tt.shape is not None and Axis.NFRAMES in tt.shape: + axis_nframes = tt.shape.index(Axis.NFRAMES) + new_shape: list[slice | np.ndarray | list] = [ + slice(None) for _ in self.data[tt.name].shape + ] + new_shape[axis_nframes] = f_idx + tmp.data[tt.name] = self.data[tt.name][tuple(new_shape)] + else: + # keep the original data + tmp.data[tt.name] = self.data[tt.name] return tmp - - def append(self, system) : - """ - Append a system to this system + def append(self, system: System) -> bool: + """Append a system to this system. Parameters ---------- system : System The system to append """ - if not len(system.data['atom_numbs']): + if not len(system.data["atom_numbs"]): # skip if the system to append is non-converged return False - elif not len(self.data['atom_numbs']): + elif not len(self.data["atom_numbs"]): # this system is non-converged but the system to append is converged - self.data = system.data + self.data = system.data.copy() return False if system.uniq_formula != self.uniq_formula: - raise RuntimeError('systems with inconsistent formula could not be append: %s v.s. %s' % (self.uniq_formula, system.uniq_formula)) - if system.data['atom_names'] != self.data['atom_names']: + raise RuntimeError( + f"systems with inconsistent formula could not be append: {self.uniq_formula} v.s. {system.uniq_formula}" + ) + if system.data["atom_names"] != self.data["atom_names"]: + # prevent original system to be modified + system = system.copy() # allow to append a system with different atom_names order system.sort_atom_names() self.sort_atom_names() - if (system.data['atom_types'] != self.data['atom_types']).any(): + if (system.data["atom_types"] != self.data["atom_types"]).any(): + # prevent original system to be modified + system = system.copy() # allow to append a system with different atom_types order system.sort_atom_types() self.sort_atom_types() - for ii in ['atom_numbs', 'atom_names'] : - assert(system.data[ii] == self.data[ii]) - for ii in ['atom_types','orig'] : - eq = [v1==v2 for v1,v2 in zip(system.data[ii], self.data[ii])] - assert(all(eq)) - for ii in ['coords', 'cells'] : - self.data[ii] = np.concatenate((self.data[ii], system[ii]), axis = 0) + for ii in ["atom_numbs", "atom_names"]: + assert system.data[ii] == self.data[ii] + for ii in ["atom_types", "orig"]: + eq = [v1 == v2 for v1, v2 in zip(system.data[ii], self.data[ii])] + assert all(eq) + for tt in self.DTYPES: + # check if the first shape is nframes + if tt.shape is not None and Axis.NFRAMES in tt.shape: + if tt.name not in self.data and tt.name in system.data: + raise RuntimeError(f"system has {tt.name}, but this does not") + elif tt.name in self.data and tt.name not in system.data: + raise RuntimeError(f"this has {tt.name}, but system does not") + elif tt.name not in self.data and tt.name not in system.data: + # skip if both not exist + continue + # concat any data in nframes axis + axis_nframes = tt.shape.index(Axis.NFRAMES) + self.data[tt.name] = np.concatenate( + (self.data[tt.name], system[tt.name]), axis=axis_nframes + ) if self.nopbc and not system.nopbc: # appended system uses PBC, cancel nopbc - self.data['nopbc'] = False + self.data["nopbc"] = False return True - def sort_atom_names(self, type_map=None): + def convert_to_mixed_type(self, type_map: list[str] | None = None): + """Convert the data dict to mixed type format structure, in order to append systems + with different formula but the same number of atoms. Change the 'atom_names' to + one placeholder type 'MIXED_TOKEN' and add 'real_atom_types' to store the real type + vectors according to the given type_map. + + Parameters + ---------- + type_map : list + type_map """ - Sort atom_names of the system and reorder atom_numbs and atom_types accoarding + if "real_atom_types" in self.data.keys(): + return + if type_map is None: + type_map = self.get_atom_names() + type_index = [type_map.index(i) for i in self.data["atom_names"]] + frames = self.get_nframes() + self.data["real_atom_types"] = np.tile( + np.array([type_index[i] for i in self.data["atom_types"]]), [frames, 1] + ) + self.data["real_atom_names"] = type_map + natoms = self.get_natoms() + self.data["atom_types"] = np.zeros((natoms,), dtype=int) + self.data["atom_numbs"] = [natoms] + self.data["atom_names"] = ["MIXED_TOKEN"] + + def sort_atom_names(self, type_map: list[str] | None = None): + """Sort atom_names of the system and reorder atom_numbs and atom_types accoarding to atom_names. If type_map is not given, atom_names will be sorted by alphabetical order. If type_map is given, atom_names will be type_map. @@ -371,31 +556,10 @@ def sort_atom_names(self, type_map=None): type_map : list type_map """ - if type_map is not None: - # assign atom_names index to the specify order - # atom_names must be a subset of type_map - assert (set(self.data['atom_names']).issubset(set(type_map))) - # for the condition that type_map is a proper superset of atom_names - # new_atoms = set(type_map) - set(self.data["atom_names"]) - new_atoms = [e for e in type_map if e not in self.data["atom_names"]] - if new_atoms: - self.add_atom_names(new_atoms) - # index that will sort an array by type_map - # a[as[a]] == b[as[b]] as == argsort - # as[as[b]] == as^{-1}[b] - # a[as[a][as[as[b]]]] = b[as[b][as^{-1}[b]]] = b[id] - idx = np.argsort(self.data['atom_names'])[np.argsort(np.argsort(type_map))] - else: - # index that will sort an array by alphabetical order - idx = np.argsort(self.data['atom_names']) - # sort atom_names, atom_numbs, atom_types by idx - self.data['atom_names'] = list(np.array(self.data['atom_names'])[idx]) - self.data['atom_numbs'] = list(np.array(self.data['atom_numbs'])[idx]) - self.data['atom_types'] = np.argsort(idx)[self.data['atom_types']] - - def check_type_map(self, type_map): - """ - Assign atom_names to type_map if type_map is given and different from + self.data = sort_atom_names(self.data, type_map=type_map) + + def check_type_map(self, type_map: list[str] | None): + """Assign atom_names to type_map if type_map is given and different from atom_names. Parameters @@ -403,66 +567,129 @@ def check_type_map(self, type_map): type_map : list type_map """ - if type_map is not None and type_map != self.data['atom_names']: + if type_map is not None and type_map != self.data["atom_names"]: self.sort_atom_names(type_map=type_map) - def apply_type_map(self, type_map) : - if type_map is not None and type(type_map) is list: + def apply_type_map(self, type_map: list[str]): + """Customize the element symbol order and it should maintain order + consistency in dpgen or deepmd-kit. It is especially recommended + for multiple complexsystems with multiple elements. + + Parameters + ---------- + type_map : list + type_map + """ + if type_map is not None and isinstance(type_map, list): self.check_type_map(type_map) else: - raise RuntimeError('invalid type map, cannot be applied') + raise RuntimeError("invalid type map, cannot be applied") - def sort_atom_types(self): - idx = np.argsort(self.data['atom_types']) - self.data['atom_types'] = self.data['atom_types'][idx] - self.data['coords'] = self.data['coords'][:, idx] + def sort_atom_types(self) -> np.ndarray: + """Sort atom types. + + Returns + ------- + idx : np.ndarray + new atom index in the Axis.NATOMS + """ + idx = np.argsort(self.data["atom_types"], kind="stable") + for tt in self.DTYPES: + if tt.name not in self.data: + # skip optional data + continue + if tt.shape is not None and Axis.NATOMS in tt.shape: + axis_natoms = tt.shape.index(Axis.NATOMS) + new_shape: list[slice | np.ndarray] = [ + slice(None) for _ in self.data[tt.name].shape + ] + new_shape[axis_natoms] = idx + self.data[tt.name] = self.data[tt.name][tuple(new_shape)] return idx @property - def formula(self): - """ - Return the formula of this system, like C3H5O2 - """ - return ''.join(["{}{}".format(symbol,numb) for symbol,numb in - zip(self.data['atom_names'], self.data['atom_numbs'])]) + def formula(self) -> str: + """Return the formula of this system, like C3H5O2.""" + return "".join( + [ + f"{symbol}{numb}" + for symbol, numb in zip( + self.data["atom_names"], self.data["atom_numbs"] + ) + ] + ) @property - def uniq_formula(self): - """ - Return the uniq_formula of this system. + def uniq_formula(self) -> str: + """Return the uniq_formula of this system. The uniq_formula sort the elements in formula by names. Systems with the same uniq_formula can be append together. """ - return ''.join(["{}{}".format(symbol,numb) for symbol,numb in sorted( - zip(self.data['atom_names'], self.data['atom_numbs']))]) + return "".join( + [ + f"{symbol}{numb}" + for symbol, numb in sorted( + zip(self.data["atom_names"], self.data["atom_numbs"]) + ) + ] + ) + @property + def short_formula(self) -> str: + """Return the short formula of this system. Elements with zero number + will be removed. + """ + return "".join( + [ + f"{symbol}{numb}" + for symbol, numb in zip( + self.data["atom_names"], self.data["atom_numbs"] + ) + if numb + ] + ) - def extend(self, systems): + @property + def formula_hash(self) -> str: + """Return the hash of the formula of this system.""" + return hashlib.sha256(self.formula.encode("utf-8")).hexdigest() + + @property + def short_name(self) -> str: + """Return the short name of this system (no more than 255 bytes), in + the following order: + - formula + - short_formula + - formula_hash. """ - Extend a system list to this system + formula = self.formula + if utf8len(formula) <= 255: + return formula + short_formula = self.short_formula + if utf8len(short_formula) <= 255: + return short_formula + return self.formula_hash + + def extend(self, systems: Iterable[System]): + """Extend a system list to this system. Parameters ---------- systems : [System1, System2, System3 ] The list to extend """ - for system in systems: self.append(system.copy()) - - def apply_pbc(self) : - """ - Append periodic boundary condition - """ - ncoord = dpdata.md.pbc.dir_coord(self.data['coords'], self.data['cells']) + def apply_pbc(self): + """Append periodic boundary condition.""" + ncoord = dpdata.md.pbc.dir_coord(self.data["coords"], self.data["cells"]) ncoord = ncoord % 1 - self.data['coords'] = np.matmul(ncoord, self.data['cells']) - + self.data["coords"] = np.matmul(ncoord, self.data["cells"]) - def remove_pbc(self, protect_layer = 9): - """ - This method does NOT delete the definition of the cells, it + @post_funcs.register("remove_pbc") + def remove_pbc(self, protect_layer: int = 9): + """This method does NOT delete the definition of the cells, it (1) revises the cell to a cubic cell and ensures that the cell boundary to any atom in the system is no less than `protect_layer` (2) translates the system such that the center-of-geometry of the system @@ -471,303 +698,55 @@ def remove_pbc(self, protect_layer = 9): Parameters ---------- protect_layer : the protect layer between the atoms and the cell - boundary - """ - nframes = self.get_nframes() - natoms = self.get_natoms() - assert(protect_layer >= 0), "the protect_layer should be no less than 0" - for ff in range(nframes): - tmpcoord = self.data['coords'][ff] - cog = np.average(tmpcoord, axis = 0) - dist = tmpcoord - np.tile(cog, [natoms, 1]) - max_dist = np.max(np.linalg.norm(dist, axis = 1)) - h_cell_size = max_dist + protect_layer - cell_size = h_cell_size * 2 - shift = np.array([1,1,1]) * h_cell_size - cog - self.data['coords'][ff] = self.data['coords'][ff] + np.tile(shift, [natoms, 1]) - self.data['cells'][ff] = cell_size * np.eye(3) - - - @register_from_funcs.register_funcs("lmp") - @register_from_funcs.register_funcs("lammps/lmp") - def from_lammps_lmp (self, file_name, type_map = None) : - with open(file_name) as fp: - lines = [line.rstrip('\n') for line in fp] - self.data = dpdata.lammps.lmp.to_system_data(lines, type_map) - self._shift_orig_zero() - - @register_to_funcs.register_funcs("pymatgen/structure") - def to_pymatgen_structure(self): - ''' - convert System to Pymatgen Structure obj - - ''' - structures=[] - try: - from pymatgen import Structure - except: - raise ImportError('No module pymatgen.Structure') - - for system in self.to_list(): - species=[] - for name,numb in zip(system.data['atom_names'],system.data['atom_numbs']): - species.extend([name]*numb) - structure=Structure(system.data['cells'][0],species,system.data['coords'][0],coords_are_cartesian=True) - structures.append(structure) - return structures - - - @register_to_funcs.register_funcs("ase/structure") - def to_ase_structure(self): - ''' - convert System to ASE Atom obj - - ''' - from ase import Atoms - - structures=[] - - for system in self.to_list(): - species=[system.data['atom_names'][tt] for tt in system.data['atom_types']] - structure=Atoms(symbols=species,positions=system.data['coords'][0],pbc=True,cell=system.data['cells'][0]) - structures.append(structure) - - return structures - - @register_to_funcs.register_funcs("lammps/lmp") - def to_lammps_lmp(self, file_name, frame_idx = 0) : - """ - Dump the system in lammps data format - - Parameters - ---------- - file_name : str - The output file name - frame_idx : int - The index of the frame to dump - """ - assert(frame_idx < len(self.data['coords'])) - w_str = dpdata.lammps.lmp.from_system_data(self.data, frame_idx) - with open(file_name, 'w') as fp: - fp.write(w_str) - - @register_from_funcs.register_funcs('dump') - @register_from_funcs.register_funcs('lammps/dump') - def from_lammps_dump (self, - file_name, - type_map = None, - begin = 0, - step = 1) : - lines = dpdata.lammps.dump.load_file(file_name, begin = begin, step = step) - self.data = dpdata.lammps.dump.system_data(lines, type_map) - self._shift_orig_zero() - - @register_from_funcs.register_funcs('poscar') - @register_from_funcs.register_funcs('contcar') - @register_from_funcs.register_funcs('vasp/poscar') - @register_from_funcs.register_funcs('vasp/contcar') - def from_vasp_poscar(self, file_name) : - with open(file_name) as fp: - lines = [line.rstrip('\n') for line in fp] - self.data = dpdata.vasp.poscar.to_system_data(lines) - self.rot_lower_triangular() - - @register_to_funcs.register_funcs("vasp/string") - def to_vasp_string(self, frame_idx=0): - """ - Dump the system in vasp POSCAR format string - - Parameters - ---------- - frame_idx : int - The index of the frame to dump - """ - assert(frame_idx < len(self.data['coords'])) - w_str = dpdata.vasp.poscar.from_system_data(self.data, frame_idx) - return w_str - - @register_to_funcs.register_funcs("vasp/poscar") - def to_vasp_poscar(self, file_name, frame_idx = 0) : - """ - Dump the system in vasp POSCAR format - - Parameters - ---------- - file_name : str - The output file name - frame_idx : int - The index of the frame to dump - """ - w_str=self.to_vasp_string( frame_idx= frame_idx ) - with open(file_name, 'w') as fp: - fp.write(w_str) - - @register_from_funcs.register_funcs('qe/cp/traj') - def from_qe_cp_traj(self, - prefix, - begin = 0, - step = 1) : - self.data, _ = dpdata.qe.traj.to_system_data(prefix + '.in', prefix, begin = begin, step = step) - self.data['coords'] \ - = dpdata.md.pbc.apply_pbc(self.data['coords'], - self.data['cells'], - ) - self.rot_lower_triangular() - - @register_from_funcs.register_funcs('deepmd/npy') - def from_deepmd_comp(self, folder, type_map = None) : - self.data = dpdata.deepmd.comp.to_system_data(folder, type_map = type_map, labels = False) - - @register_from_funcs.register_funcs('deepmd') - @register_from_funcs.register_funcs('deepmd/raw') - def from_deepmd_raw(self, folder, type_map = None) : - tmp_data = dpdata.deepmd.raw.to_system_data(folder, type_map = type_map, labels = False) - if tmp_data is not None : - self.data = tmp_data - - @register_from_funcs.register_funcs("gro") - @register_from_funcs.register_funcs("gromacs/gro") - def from_gromacs_gro(self, file_name) : + boundary """ - Load gromacs .gro file - - Parameters - ---------- - file_name : str - The input file name - """ - self.data = dpdata.gromacs.gro.file_to_system_data(file_name) - - @register_to_funcs.register_funcs("deepmd/npy") - def to_deepmd_npy(self, folder, set_size = 5000, prec=np.float32) : - """ - Dump the system in deepmd compressed format (numpy binary) to `folder`. - - The frames are firstly split to sets, then dumped to seperated subfolders named as `folder/set.000`, `folder/set.001`, .... - - Each set contains `set_size` frames. - The last set may have less frames than `set_size`. - - Parameters - ---------- - folder : str - The output folder - set_size : int - The size of each set. - prec: {numpy.float32, numpy.float64} - The floating point precision of the compressed data - """ - dpdata.deepmd.comp.dump(folder, self.data, - set_size = set_size, - comp_prec = prec) - - @register_to_funcs.register_funcs("deepmd/raw") - def to_deepmd_raw(self, folder) : - """ - Dump the system in deepmd raw format to `folder` - """ - dpdata.deepmd.raw.dump(folder, self.data) - - @register_from_funcs.register_funcs('siesta/output') - def from_siesta_output(self, fname): - self.data['atom_names'], \ - self.data['atom_numbs'], \ - self.data['atom_types'], \ - self.data['cells'], \ - self.data['coords'], \ - _e, _f, _v \ - = dpdata.siesta.output.obtain_frame(fname) - # self.rot_lower_triangular() - - @register_from_funcs.register_funcs('siesta/aimd_output') - def from_siesta_aiMD_output(self, fname): - self.data['atom_names'], \ - self.data['atom_numbs'], \ - self.data['atom_types'], \ - self.data['cells'], \ - self.data['coords'], \ - _e, _f, _v \ - = dpdata.siesta.aiMD_output.get_aiMD_frame(fname) - @register_from_funcs.register_funcs('atom.config') - @register_from_funcs.register_funcs('final.config') - @register_from_funcs.register_funcs('pwmat/atom.config') - @register_from_funcs.register_funcs('pwmat/final.config') - def from_pwmat_atomconfig(self, file_name) : - with open(file_name) as fp: - lines = [line.rstrip('\n') for line in fp] - self.data = dpdata.pwmat.atomconfig.to_system_data(lines) - self.rot_lower_triangular() - - @register_to_funcs.register_funcs("pwmat/atom.config") - def to_pwmat_atomconfig(self, file_name, frame_idx = 0) : - """ - Dump the system in pwmat atom.config format - - Parameters - ---------- - file_name : str - The output file name - frame_idx : int - The index of the frame to dump - """ - assert(frame_idx < len(self.data['coords'])) - w_str = dpdata.pwmat.atomconfig.from_system_data(self.data, frame_idx) - with open(file_name, 'w') as fp: - fp.write(w_str) - - - def affine_map(self, trans, f_idx = 0) : - assert(np.linalg.det(trans) != 0) - self.data['cells'][f_idx] = np.matmul(self.data['cells'][f_idx], trans) - self.data['coords'][f_idx] = np.matmul(self.data['coords'][f_idx], trans) - - - def _shift_orig_zero(self) : - for ff in self.data['coords'] : - for ii in ff : - ii = ii - self.data['orig'] - self.data['orig'] = self.data['orig'] - self.data['orig'] - assert((np.zeros([3]) == self.data['orig']).all()) - - - def rot_lower_triangular(self) : - for ii in range(self.get_nframes()) : + assert protect_layer >= 0, "the protect_layer should be no less than 0" + remove_pbc(self.data, protect_layer) + + def affine_map(self, trans, f_idx: int | numbers.Integral = 0): + assert np.linalg.det(trans) != 0 + self.data["cells"][f_idx] = np.matmul(self.data["cells"][f_idx], trans) + self.data["coords"][f_idx] = np.matmul(self.data["coords"][f_idx], trans) + + @post_funcs.register("shift_orig_zero") + def _shift_orig_zero(self): + self.data["coords"] = self.data["coords"] - self.data["orig"] + self.data["orig"] = self.data["orig"] - self.data["orig"] + assert (np.zeros([3]) == self.data["orig"]).all() + + @post_funcs.register("rot_lower_triangular") + def rot_lower_triangular(self): + for ii in range(self.get_nframes()): self.rot_frame_lower_triangular(ii) - - def rot_frame_lower_triangular(self, f_idx = 0) : - qq, rr = np.linalg.qr(self.data['cells'][f_idx].T) - if np.linalg.det(qq) < 0 : + def rot_frame_lower_triangular(self, f_idx: int | numbers.Integral = 0): + qq, rr = np.linalg.qr(self.data["cells"][f_idx].T) + if np.linalg.det(qq) < 0: qq = -qq rr = -rr - self.affine_map(qq, f_idx = f_idx) + self.affine_map(qq, f_idx=f_idx) rot = np.eye(3) - if self.data['cells'][f_idx][0][0] < 0 : + if self.data["cells"][f_idx][0][0] < 0: rot[0][0] = -1 - if self.data['cells'][f_idx][1][1] < 0 : + if self.data["cells"][f_idx][1][1] < 0: rot[1][1] = -1 - if self.data['cells'][f_idx][2][2] < 0 : + if self.data["cells"][f_idx][2][2] < 0: rot[2][2] = -1 - assert(np.linalg.det(rot) == 1) - self.affine_map(rot, f_idx = f_idx) + assert np.linalg.det(rot) == 1 + self.affine_map(rot, f_idx=f_idx) return np.matmul(qq, rot) + def add_atom_names(self, atom_names: list[str]): + """Add atom_names that do not exist.""" + self.data = add_atom_names(self.data, atom_names) - def add_atom_names(self, atom_names): - """ - Add atom_names that do not exist. - """ - self.data['atom_names'].extend(atom_names) - self.data['atom_numbs'].extend([0 for _ in atom_names]) - - def replicate(self, ncopy): - """ - Replicate the each frame in the system in 3 dimensions. + def replicate(self, ncopy: list[int] | tuple[int, int, int]): + """Replicate the each frame in the system in 3 dimensions. Each frame in the system will become a supercell. Parameters ---------- - ncopy : + ncopy list: [4,2,3] or tuple: (4,2,3,) make `ncopy[0]` copys in x dimensions, @@ -779,73 +758,95 @@ def replicate(self, ncopy): tmp : System The system after replication. """ - if len(ncopy) !=3: - raise RuntimeError('ncopy must be a list or tuple with 3 int') + if len(ncopy) != 3: + raise RuntimeError("ncopy must be a list or tuple with 3 int") for ii in ncopy: - if type(ii) is not int: - raise RuntimeError('ncopy must be a list or tuple must with 3 int') + if not isinstance(ii, int): + raise RuntimeError("ncopy must be a list or tuple must with 3 int") tmp = System() nframes = self.get_nframes() data = self.data - tmp.data['atom_names'] = list(np.copy(data['atom_names'])) - tmp.data['atom_numbs'] = list(np.array(np.copy(data['atom_numbs'])) * np.prod(ncopy)) - tmp.data['atom_types'] = np.sort(np.tile(np.copy(data['atom_types']),np.prod(ncopy))) - tmp.data['cells'] = np.copy(data['cells']) + tmp.data["atom_names"] = list(np.copy(data["atom_names"])) + tmp.data["atom_numbs"] = list( + np.array(np.copy(data["atom_numbs"])) * np.prod(ncopy) + ) + tmp.data["atom_types"] = np.tile( + np.copy(data["atom_types"]), (int(np.prod(ncopy)),) + (1,) + ) + tmp.data["atom_types"] = np.transpose(tmp.data["atom_types"]).reshape([-1]) + + tmp.data["cells"] = np.copy(data["cells"]) for ii in range(3): - tmp.data['cells'][:,ii,:] *= ncopy[ii] - tmp.data['coords'] = np.tile(np.copy(data['coords']),tuple(ncopy)+(1,1,1)) + tmp.data["cells"][:, ii, :] *= ncopy[ii] + tmp.data["coords"] = np.tile(np.copy(data["coords"]), tuple(ncopy) + (1, 1, 1)) for xx in range(ncopy[0]): for yy in range(ncopy[1]): for zz in range(ncopy[2]): - tmp.data['coords'][xx,yy,zz,:,:,:] += xx * np.reshape(data['cells'][:,0,:], [-1,1,3])\ - + yy * np.reshape(data['cells'][:,1,:], [-1,1,3])\ - + zz * np.reshape(data['cells'][:,2,:], [-1,1,3]) - tmp.data['coords'] = np.reshape(np.transpose(tmp.data['coords'], [3,4,0,1,2,5]), (nframes, -1 , 3)) + tmp.data["coords"][xx, yy, zz, :, :, :] += ( + xx * np.reshape(data["cells"][:, 0, :], [-1, 1, 3]) + + yy * np.reshape(data["cells"][:, 1, :], [-1, 1, 3]) + + zz * np.reshape(data["cells"][:, 2, :], [-1, 1, 3]) + ) + tmp.data["coords"] = np.reshape( + np.transpose(tmp.data["coords"], [3, 4, 0, 1, 2, 5]), (nframes, -1, 3) + ) return tmp - def replace(self, initial_atom_type, end_atom_type, replace_num): + def replace(self, initial_atom_type: str, end_atom_type: str, replace_num: int): if type(self) is not dpdata.System: - raise RuntimeError('Must use method replace() of the instance of class dpdata.System') - if type(replace_num) is not int: - raise ValueError("replace_num must be a integer. Now is {replace_num}".format(replace_num=replace_num)) + raise RuntimeError( + "Must use method replace() of the instance of class dpdata.System" + ) + if not isinstance(replace_num, int): + raise ValueError(f"replace_num must be a integer. Now is {replace_num}") if replace_num <= 0: - raise ValueError("replace_num must be larger than 0.Now is {replace_num}".format(replace_num=replace_num)) + raise ValueError(f"replace_num must be larger than 0.Now is {replace_num}") try: - initial_atom_index = self.data['atom_names'].index(initial_atom_type) + initial_atom_index = self.data["atom_names"].index(initial_atom_type) except ValueError as e: - raise ValueError("atom_type {initial_atom_type} not in {atom_names}" - .format(initial_atom_type=initial_atom_type, atom_names=self.data['atom_names'])) - max_replace_num = self.data['atom_numbs'][initial_atom_index] + raise ValueError( + "atom_type {initial_atom_type} not in {atom_names}".format( + initial_atom_type=initial_atom_type, + atom_names=self.data["atom_names"], + ) + ) + max_replace_num = self.data["atom_numbs"][initial_atom_index] if replace_num > max_replace_num: - raise RuntimeError("not enough {initial_atom_type} atom, only {max_replace_num} available, less than {replace_num}.Please check." - .format(initial_atom_type=initial_atom_type,max_replace_num=max_replace_num, replace_num=replace_num)) + raise RuntimeError( + f"not enough {initial_atom_type} atom, only {max_replace_num} available, less than {replace_num}.Please check." + ) - may_replace_indices = [i for i, x in enumerate(self.data['atom_types']) if x == initial_atom_index] - to_replace_indices = np.random.choice(may_replace_indices, size=replace_num, replace=False) + may_replace_indices = [ + i for i, x in enumerate(self.data["atom_types"]) if x == initial_atom_index + ] + to_replace_indices = np.random.choice( + may_replace_indices, size=replace_num, replace=False + ) - if end_atom_type not in self.data['atom_names']: - self.data['atom_names'].append(end_atom_type) - self.data['atom_numbs'].append(0) + if end_atom_type not in self.data["atom_names"]: + self.data["atom_names"].append(end_atom_type) + self.data["atom_numbs"].append(0) - end_atom_index = self.data['atom_names'].index(end_atom_type) + end_atom_index = self.data["atom_names"].index(end_atom_type) for ii in to_replace_indices: - self.data['atom_types'][ii] = end_atom_index - self.data['atom_numbs'][initial_atom_index] -= replace_num - self.data['atom_numbs'][end_atom_index] += replace_num + self.data["atom_types"][ii] = end_atom_index + self.data["atom_numbs"][initial_atom_index] -= replace_num + self.data["atom_numbs"][end_atom_index] += replace_num self.sort_atom_types() - - def perturb(self, - pert_num, - cell_pert_fraction, - atom_pert_distance, - atom_pert_style='normal'): - """ - Perturb each frame in the system randomly. + def perturb( + self, + pert_num: int, + cell_pert_fraction: float, + atom_pert_distance: float, + atom_pert_style: str = "normal", + atom_pert_prob: float = 1.0, + ): + """Perturb each frame in the system randomly. The cell will be deformed randomly, and atoms will be displaced by a random distance in random direction. Parameters @@ -859,7 +860,7 @@ def perturb(self, The cell of each frame is deformed by a symmetric matrix perturbed from identity. The perturbation to the diagonal part is subject to a uniform distribution in [-cell_pert_fraction, cell_pert_fraction), and the perturbation to the off-diagonal part is subject to a uniform distribution in [-0.5*cell_pert_fraction, 0.5*cell_pert_fraction). - atom_pert_distance: float + atom_pert_distance : float unit: Angstrom. A distance determines how far atoms will move. Atoms will move about `atom_pert_distance` in random direction. The distribution of the distance atoms move is determined by atom_pert_style @@ -872,23 +873,44 @@ def perturb(self, These points are treated as vector used by atoms to move. Obviously, the max length of the distance atoms move is `atom_pert_distance`. - `'const'`: The distance atoms move will be a constant `atom_pert_distance`. + atom_pert_prob : float + Determine the proportion of the total number of atoms in a frame that are perturbed. Returns ------- perturbed_system : System The perturbed_system. It contains `pert_num` * frame_num of the input system frames. """ + if type(self) is not dpdata.System: + raise RuntimeError( + f"Using method perturb() of an instance of {type(self)}. " + f"Must use method perturb() of the instance of class dpdata.System." + ) perturbed_system = System() nframes = self.get_nframes() for ii in range(nframes): for jj in range(pert_num): tmp_system = self[ii].copy() cell_perturb_matrix = get_cell_perturb_matrix(cell_pert_fraction) - tmp_system.data['cells'][0] = np.matmul(tmp_system.data['cells'][0],cell_perturb_matrix) - tmp_system.data['coords'][0] = np.matmul(tmp_system.data['coords'][0],cell_perturb_matrix) - for kk in range(len(tmp_system.data['coords'][0])): - atom_perturb_vector = get_atom_perturb_vector(atom_pert_distance, atom_pert_style) - tmp_system.data['coords'][0][kk] += atom_perturb_vector + tmp_system.data["cells"][0] = np.matmul( + tmp_system.data["cells"][0], cell_perturb_matrix + ) + tmp_system.data["coords"][0] = np.matmul( + tmp_system.data["coords"][0], cell_perturb_matrix + ) + pert_natoms = int(atom_pert_prob * len(tmp_system.data["coords"][0])) + pert_atom_id = sorted( + np.random.choice( + range(len(tmp_system.data["coords"][0])), + pert_natoms, + replace=False, + ).tolist() + ) + for kk in pert_atom_id: + atom_perturb_vector = get_atom_perturb_vector( + atom_pert_distance, atom_pert_style + ) + tmp_system.data["coords"][0][kk] += atom_perturb_vector tmp_system.rot_lower_triangular() perturbed_system.append(tmp_system) return perturbed_system @@ -899,93 +921,243 @@ def nopbc(self): return True return False + @nopbc.setter + def nopbc(self, value: bool): + self.data["nopbc"] = value + def shuffle(self): """Shuffle frames randomly.""" idx = np.random.permutation(self.get_nframes()) - for ii in ['cells', 'coords']: - self.data[ii] = self.data[ii][idx] + self.data = self.sub_system(idx).data return idx - def predict(self, dp): + def predict( + self, *args: Any, driver: str | Driver = "dp", **kwargs: Any + ) -> LabeledSystem: + """Predict energies and forces by a driver. + + Parameters + ---------- + *args : iterable + Arguments passing to the driver + driver : str, default=dp + The assigned driver. For compatibility, default is dp + **kwargs : dict + Other arguments passing to the driver + + Returns + ------- + labeled_sys : LabeledSystem + A new labeled system. + + Examples + -------- + The default driver is DP: + + >>> labeled_sys = ori_sys.predict("frozen_model_compressed.pb") """ - Predict energies and forces by deepmd-kit. + if not isinstance(driver, Driver): + driver = Driver.get_driver(driver)(*args, **kwargs) + data = driver.label(self.data.copy()) + return LabeledSystem(data=data) + + def minimize( + self, *args: Any, minimizer: str | Minimizer, **kwargs: Any + ) -> LabeledSystem: + """Minimize the geometry. Parameters ---------- - dp : deepmd.DeepPot or str - The deepmd-kit potential class or the filename of the model. + *args : iterable + Arguments passing to the minimizer + minimizer : str or Minimizer + The assigned minimizer + **kwargs : dict + Other arguments passing to the minimizer Returns ------- - labeled_sys LabeledSystem - The labeled system. + labeled_sys : LabeledSystem + A new labeled system. """ - import deepmd.DeepPot as DeepPot - if not isinstance(dp, DeepPot): - dp = DeepPot(dp) - type_map = dp.get_type_map() - ori_sys = self.copy() - ori_sys.sort_atom_names(type_map=type_map) - atype = ori_sys['atom_types'] + if not isinstance(minimizer, Minimizer): + minimizer = Minimizer.get_minimizer(minimizer)(*args, **kwargs) + data = minimizer.minimize(self.data.copy()) + return LabeledSystem(data=data) + + def pick_atom_idx( + self, + idx: int | numbers.Integral | list[int] | slice | np.ndarray, + nopbc: bool | None = None, + ): + """Pick atom index. - labeled_sys = LabeledSystem() + Parameters + ---------- + idx : int or list or slice + atom index + nopbc : Boolen (default: None) + If nopbc is True or False, set nopbc - for ss in self: - coord = ss['coords'].reshape((-1,1)) - if not ss.nopbc: - cell = ss['cells'].reshape((-1,1)) - else: - cell = None - e, f, v = dp.eval(coord, cell, atype) - data = ss.data - data['energies'] = e.reshape((1, 1)) - data['forces'] = f.reshape((1, -1, 3)) - data['virials'] = v.reshape((1, 3, 3)) - this_sys = LabeledSystem.from_dict({'data': data}) - labeled_sys.append(this_sys) - return labeled_sys - -def get_cell_perturb_matrix(cell_pert_fraction): - if cell_pert_fraction<0: - raise RuntimeError('cell_pert_fraction can not be negative') + Returns + ------- + new_sys: System + new system + """ + new_sys = self.copy() + if isinstance(idx, numbers.Integral): + idx = np.array([idx]) + assert not isinstance(idx, int) + for tt in self.DTYPES: + if tt.name not in self.data: + # skip optional data + continue + if tt.shape is not None and Axis.NATOMS in tt.shape: + axis_natoms = tt.shape.index(Axis.NATOMS) + new_shape: list[slice | np.ndarray | list[int]] = [ + slice(None) for _ in self.data[tt.name].shape + ] + new_shape[axis_natoms] = idx + new_sys.data[tt.name] = self.data[tt.name][tuple(new_shape)] + # recalculate atom_numbs according to atom_types + atom_numbs = np.bincount( + new_sys.data["atom_types"], minlength=len(self.get_atom_names()) + ) + new_sys.data["atom_numbs"] = list(atom_numbs) + if nopbc is True or nopbc is False: + new_sys.nopbc = nopbc + return new_sys + + def remove_atom_names(self, atom_names: str | list[str]): + """Remove atom names and all such atoms. + For example, you may not remove EP atoms in TIP4P/Ew water, which + is not a real atom. + """ + if isinstance(atom_names, str): + atom_names = [atom_names] + removed_atom_idx = [] + for an in atom_names: + # get atom name idx + idx = self.data["atom_names"].index(an) + atom_idx = self.data["atom_types"] == idx + removed_atom_idx.append(atom_idx) + picked_atom_idx = ~np.any(removed_atom_idx, axis=0) + assert not isinstance(picked_atom_idx, np.bool_) + new_sys = self.pick_atom_idx(picked_atom_idx) + # let's remove atom_names + # firstly, rearrange atom_names and put these atom_names in the end + new_atom_names = list( + [xx for xx in new_sys.data["atom_names"] if xx not in atom_names] + ) + new_sys.sort_atom_names(type_map=new_atom_names + atom_names) + # remove atom_names and atom_numbs + new_sys.data["atom_names"] = new_atom_names + new_sys.data["atom_numbs"] = new_sys.data["atom_numbs"][: len(new_atom_names)] + return new_sys + + def pick_by_amber_mask( + self, + param: str | parmed.Structure, + maskstr: str, + pass_coords: bool = False, + nopbc: bool | None = None, + ): + """Pick atoms by amber mask. + + Parameters + ---------- + param : str or parmed.Structure + filename of Amber param file or parmed.Structure + maskstr : str + Amber masks + pass_coords : Boolen (default: False) + If pass_coords is true, the function will pass coordinates and + return a MultiSystem. Otherwise, the result is + coordinate-independent, and the function will return System or + LabeledSystem. + nopbc : Boolen (default: None) + If nopbc is True or False, set nopbc + """ + parm = load_param_file(param) + if pass_coords: + ms = MultiSystems() + for sub_s in self: + # TODO: this can computed in pararrel + idx = pick_by_amber_mask(parm, maskstr, sub_s["coords"][0]) + ms.append(sub_s.pick_atom_idx(idx, nopbc=nopbc)) + return ms + else: + idx = pick_by_amber_mask(parm, maskstr) + return self.pick_atom_idx(idx, nopbc=nopbc) + + @classmethod + def register_data_type(cls, *data_type: DataType): + """Register data type. + + Parameters + ---------- + *data_type : tuple[DataType] + data type to be regiestered + """ + all_dtypes = cls.DTYPES + tuple(data_type) + dtypes_dict = {} + for dt in all_dtypes: + if dt.name in dtypes_dict and dt != dtypes_dict[dt.name]: + warnings.warn( + f"Data type {dt.name} is registered twice with different definitions; only the newly registered one will be used.", + UserWarning, + ) + dtypes_dict[dt.name] = dt + cls.DTYPES = tuple(dtypes_dict.values()) + + +def get_cell_perturb_matrix(cell_pert_fraction: float): + if cell_pert_fraction < 0: + raise RuntimeError("cell_pert_fraction can not be negative") e0 = np.random.rand(6) - e = e0 * 2 *cell_pert_fraction - cell_pert_fraction + e = e0 * 2 * cell_pert_fraction - cell_pert_fraction cell_pert_matrix = np.array( - [[1+e[0], 0.5 * e[5], 0.5 * e[4]], - [0.5 * e[5], 1+e[1], 0.5 * e[3]], - [0.5 * e[4], 0.5 * e[3], 1+e[2]]] + [ + [1 + e[0], 0.5 * e[5], 0.5 * e[4]], + [0.5 * e[5], 1 + e[1], 0.5 * e[3]], + [0.5 * e[4], 0.5 * e[3], 1 + e[2]], + ] ) return cell_pert_matrix -def get_atom_perturb_vector(atom_pert_distance, atom_pert_style='normal'): + +def get_atom_perturb_vector( + atom_pert_distance: float, + atom_pert_style: str = "normal", +): random_vector = None if atom_pert_distance < 0: - raise RuntimeError('atom_pert_distance can not be negative') + raise RuntimeError("atom_pert_distance can not be negative") - if atom_pert_style == 'normal': + if atom_pert_style == "normal": e = np.random.randn(3) - random_vector=(atom_pert_distance/np.sqrt(3))*e - elif atom_pert_style == 'uniform': + random_vector = (atom_pert_distance / np.sqrt(3)) * e + elif atom_pert_style == "uniform": e = np.random.randn(3) while np.linalg.norm(e) < 0.1: e = np.random.randn(3) - random_unit_vector = e/np.linalg.norm(e) + random_unit_vector = e / np.linalg.norm(e) v0 = np.random.rand(1) - v = np.power(v0,1/3) - random_vector = atom_pert_distance*v*random_unit_vector - elif atom_pert_style == 'const' : + v = np.power(v0, 1 / 3) + random_vector = atom_pert_distance * v * random_unit_vector + elif atom_pert_style == "const": e = np.random.randn(3) while np.linalg.norm(e) < 0.1: e = np.random.randn(3) - random_unit_vector = e/np.linalg.norm(e) - random_vector = atom_pert_distance*random_unit_vector + random_unit_vector = e / np.linalg.norm(e) + random_vector = atom_pert_distance * random_unit_vector else: - raise RuntimeError('unsupported options atom_pert_style={}'.format(atom_pert_style)) + raise RuntimeError(f"unsupported options atom_pert_style={atom_pert_style}") return random_vector -class LabeledSystem (System): - ''' - The labeled data System + +class LabeledSystem(System): + """The labeled data System. For example, a labeled water system named `d_example` has two molecules (6 atoms) and `nframes` frames. The labels can be accessed by - `d_example['energies']` : a numpy array of size nframes @@ -995,21 +1167,9 @@ class LabeledSystem (System): It is noted that - The order of frames stored in `'energies'`, `'forces'` and `'virials'` should be consistent with `'atom_types'`, `'cells'` and `'coords'`. - The order of atoms in **every** frame of `'forces'` should be consistent with `'coords'` and `'atom_types'`. - ''' - - def __init__ (self, - file_name = None, - fmt = 'auto', - type_map = None, - begin = 0, - step = 1, - data=None, - **kwargs) : - """ - Constructor - Parameters - ---------- + Parameters + ---------- file_name : str The file to load the system fmt : str @@ -1026,440 +1186,261 @@ def __init__ (self, - ``gaussian/log``: gaussian logs - ``gaussian/md``: gaussian ab initio molecular dynamics - ``cp2k/output``: cp2k output file - - ``cp2k/aimd_output``: cp2k aimd output dir(contains *pos*.xyz and *.log file) + - ``cp2k/aimd_output``: cp2k aimd output dir(contains *pos*.xyz and *.log file); optional `restart=True` if it is a cp2k restarted task. - ``pwmat/movement``: pwmat md output file - ``pwmat/out.mlmd``: pwmat scf output file type_map : list of str - Needed by formats deepmd/raw and deepmd/npy. Maps atom type to name. The atom with type `ii` is mapped to `type_map[ii]`. + Maps atom type to name. The atom with type `ii` is mapped to `type_map[ii]`. If not provided the atom names are assigned to `'Type_1'`, `'Type_2'`, `'Type_3'`... begin : int The beginning frame when loading MD trajectory. step : int The number of skipped frames when loading MD trajectory. - """ + """ + + DTYPES: tuple[DataType, ...] = System.DTYPES + ( + DataType("energies", np.ndarray, (Axis.NFRAMES,), deepmd_name="energy"), + DataType( + "forces", + np.ndarray, + (Axis.NFRAMES, Axis.NATOMS, 3), + required=False, + deepmd_name="force", + ), + DataType( + "virials", + np.ndarray, + (Axis.NFRAMES, 3, 3), + required=False, + deepmd_name="virial", + ), + DataType("atom_pref", np.ndarray, (Axis.NFRAMES, Axis.NATOMS), required=False), + ) - System.__init__(self) + post_funcs = Plugin() + System.post_funcs + def from_fmt_obj(self, fmtobj, file_name, **kwargs): + data = fmtobj.from_labeled_system(file_name, **kwargs) if data: - check_LabeledSystem(data) - self.data=data - return - if file_name is None : - return - self.from_fmt(file_name, fmt, type_map=type_map, begin= begin, step=step, **kwargs) - if type_map is not None: - self.apply_type_map(type_map) + if isinstance(data, (list, tuple)): + for dd in data: + self.append(LabeledSystem(data=dd)) + else: + self.data = {**self.data, **data} + self.check_data() + if hasattr(fmtobj.from_labeled_system, "post_func"): + for post_f in fmtobj.from_labeled_system.post_func: # type: ignore + self.post_funcs.get_plugin(post_f)(self) + return self - register_from_funcs = Register() - register_to_funcs = System.register_to_funcs + Register() - - def __repr__(self): - return self.__str__() + def to_fmt_obj(self, fmtobj, *args, **kwargs): + return fmtobj.to_labeled_system(self.data, *args, **kwargs) def __str__(self): - ret="Data Summary" - ret+="\nLabeled System" - ret+="\n-------------------" - ret+="\nFrame Numbers : %d"%self.get_nframes() - ret+="\nAtom Numbers : %d"%self.get_natoms() - status= "Yes" if self.has_virial() else "No" - ret+="\nIncluding Virials : %s"% status - ret+="\nElement List :" - ret+="\n-------------------" - ret+="\n"+" ".join(map(str,self.get_atom_names())) - ret+="\n"+" ".join(map(str,self.get_atom_numbs())) + ret = "Data Summary" + ret += "\nLabeled System" + ret += "\n-------------------" + ret += "\nFrame Numbers : %d" % self.get_nframes() # noqa: UP031 + ret += "\nAtom Numbers : %d" % self.get_natoms() # noqa: UP031 + status = "Yes" if self.has_virial() else "No" + ret += f"\nIncluding Virials : {status}" + ret += "\nElement List :" + ret += "\n-------------------" + ret += "\n" + " ".join(map(str, self.get_atom_names())) + ret += "\n" + " ".join(map(str, self.get_atom_numbs())) return ret - def __add__(self,others) : - """magic method "+" operation """ - self_copy=self.copy() - if isinstance(others,LabeledSystem): - other_copy=others.copy() - self_copy.append(other_copy) - elif isinstance(others, list): - for ii in others: - assert(isinstance(ii,LabeledSystem)) - ii_copy=ii.copy() - self_copy.append(ii_copy) - else: - raise RuntimeError("Unspported data structure") - return self.__class__.from_dict({'data':self_copy.data}) - - def has_virial(self) : - # return ('virials' in self.data) and (len(self.data['virials']) > 0) - return ('virials' in self.data) - - @register_from_funcs.register_funcs('cp2k/aimd_output') - def from_cp2k_aimd_output(self, file_dir): - xyz_file=sorted(glob.glob("{}/*pos*.xyz".format(file_dir)))[0] - log_file=sorted(glob.glob("{}/*.log".format(file_dir)))[0] - for info_dict in Cp2kSystems(log_file, xyz_file): - l = LabeledSystem(data=info_dict) - self.append(l) - - @register_from_funcs.register_funcs('fhi_aims/md') - def from_fhi_aims_output(self, file_name, md=True, begin=0, step =1): - self.data['atom_names'], \ - self.data['atom_numbs'], \ - self.data['atom_types'], \ - self.data['cells'], \ - self.data['coords'], \ - self.data['energies'], \ - self.data['forces'], \ - tmp_virial, \ - = dpdata.fhi_aims.output.get_frames(file_name, md = md, begin = begin, step = step) - if tmp_virial is not None : - self.data['virials'] = tmp_virial - - @register_from_funcs.register_funcs('fhi_aims/scf') - def from_fhi_aims_output(self, file_name ): - self.data['atom_names'], \ - self.data['atom_numbs'], \ - self.data['atom_types'], \ - self.data['cells'], \ - self.data['coords'], \ - self.data['energies'], \ - self.data['forces'], \ - tmp_virial, \ - = dpdata.fhi_aims.output.get_frames(file_name, md = False, begin = 0, step = 1) - if tmp_virial is not None : - self.data['virials'] = tmp_virial - - @register_from_funcs.register_funcs('xml') - @register_from_funcs.register_funcs('vasp/xml') - def from_vasp_xml(self, file_name, begin = 0, step = 1) : - self.data['atom_names'], \ - self.data['atom_types'], \ - self.data['cells'], \ - self.data['coords'], \ - self.data['energies'], \ - self.data['forces'], \ - self.data['virials'], \ - = dpdata.vasp.xml.analyze(file_name, type_idx_zero = True, begin = begin, step = step) - self.data['atom_numbs'] = [] - for ii in range(len(self.data['atom_names'])) : - self.data['atom_numbs'].append(sum(self.data['atom_types'] == ii)) - # the vasp xml assumes the direct coordinates - # apply the transform to the cartesan coordinates - for ii in range(self.get_nframes()) : - self.data['coords'][ii] = np.matmul(self.data['coords'][ii], self.data['cells'][ii]) - # scale virial to the unit of eV - v_pref = 1 * 1e3 / 1.602176621e6 - for ii in range (self.get_nframes()) : - vol = np.linalg.det(np.reshape(self.data['cells'][ii], [3,3])) - self.data['virials'][ii] *= v_pref * vol - # rotate the system to lammps convention - self.rot_lower_triangular() - - @register_from_funcs.register_funcs('outcar') - @register_from_funcs.register_funcs('vasp/outcar') - def from_vasp_outcar(self, file_name, begin = 0, step = 1) : - # with open(file_name) as fp: - # lines = [line.rstrip('\n') for line in fp] - self.data['atom_names'], \ - self.data['atom_numbs'], \ - self.data['atom_types'], \ - self.data['cells'], \ - self.data['coords'], \ - self.data['energies'], \ - self.data['forces'], \ - tmp_virial, \ - = dpdata.vasp.outcar.get_frames(file_name, begin = begin, step = step) - if tmp_virial is not None : - self.data['virials'] = tmp_virial - # scale virial to the unit of eV - if 'virials' in self.data : - v_pref = 1 * 1e3 / 1.602176621e6 - for ii in range (self.get_nframes()) : - vol = np.linalg.det(np.reshape(self.data['cells'][ii], [3,3])) - self.data['virials'][ii] *= v_pref * vol - # rotate the system to lammps convention - self.rot_lower_triangular() - - - def affine_map_fv(self, trans, f_idx) : - assert(np.linalg.det(trans) != 0) - self.data['forces'][f_idx] = np.matmul(self.data['forces'][f_idx], trans) - if self.has_virial(): - self.data['virials'][f_idx] = np.matmul(trans.T, np.matmul(self.data['virials'][f_idx], trans)) + def __add__(self, others): + """Magic method "+" operation.""" + self_copy = self.copy() + if isinstance(others, LabeledSystem): + other_copy = others.copy() + self_copy.append(other_copy) + elif isinstance(others, list): + for ii in others: + assert isinstance(ii, LabeledSystem) + ii_copy = ii.copy() + self_copy.append(ii_copy) + else: + raise RuntimeError("Unspported data structure") + return self.__class__.from_dict({"data": self_copy.data}) + def has_forces(self) -> bool: + return "forces" in self.data - def rot_lower_triangular(self) : - for ii in range(self.get_nframes()) : - self.rot_frame_lower_triangular(ii) + def has_virial(self) -> bool: + # return ('virials' in self.data) and (len(self.data['virials']) > 0) + return "virials" in self.data + def affine_map_fv(self, trans, f_idx: int | numbers.Integral): + assert np.linalg.det(trans) != 0 + if self.has_forces(): + self.data["forces"][f_idx] = np.matmul(self.data["forces"][f_idx], trans) + if self.has_virial(): + self.data["virials"][f_idx] = np.matmul( + trans.T, np.matmul(self.data["virials"][f_idx], trans) + ) - def rot_frame_lower_triangular(self, f_idx = 0) : - trans = System.rot_frame_lower_triangular(self, f_idx = f_idx) - self.affine_map_fv(trans, f_idx = f_idx) + def rot_frame_lower_triangular(self, f_idx: int | numbers.Integral = 0): + trans = System.rot_frame_lower_triangular(self, f_idx=f_idx) + self.affine_map_fv(trans, f_idx=f_idx) return trans - @register_from_funcs.register_funcs('deepmd/npy') - def from_deepmd_comp(self, folder, type_map = None) : - self.data = dpdata.deepmd.comp.to_system_data(folder, type_map = type_map, labels = True) - - @register_from_funcs.register_funcs('deepmd') - @register_from_funcs.register_funcs('deepmd/raw') - def from_deepmd_raw(self, folder, type_map = None) : - tmp_data = dpdata.deepmd.raw.to_system_data(folder, type_map = type_map, labels = True) - if tmp_data is not None : - self.data = tmp_data - - @register_from_funcs.register_funcs('qe/cp/traj') - def from_qe_cp_traj(self, prefix, begin = 0, step = 1) : - self.data, cs = dpdata.qe.traj.to_system_data(prefix + '.in', prefix, begin = begin, step = step) - self.data['coords'] \ - = dpdata.md.pbc.apply_pbc(self.data['coords'], - self.data['cells'], - ) - self.data['energies'], self.data['forces'], es \ - = dpdata.qe.traj.to_system_label(prefix + '.in', prefix, begin = begin, step = step) - assert(cs == es), "the step key between files are not consistent" - self.rot_lower_triangular() - - @register_from_funcs.register_funcs('qe/pw/scf') - def from_qe_pw_scf(self, file_name) : - self.data['atom_names'], \ - self.data['atom_numbs'], \ - self.data['atom_types'], \ - self.data['cells'], \ - self.data['coords'], \ - self.data['energies'], \ - self.data['forces'], \ - self.data['virials'], \ - = dpdata.qe.scf.get_frame(file_name) - self.rot_lower_triangular() - - @register_from_funcs.register_funcs('siesta/output') - def from_siesta_output(self, file_name) : - self.data['atom_names'], \ - self.data['atom_numbs'], \ - self.data['atom_types'], \ - self.data['cells'], \ - self.data['coords'], \ - self.data['energies'], \ - self.data['forces'], \ - self.data['virials'] \ - = dpdata.siesta.output.obtain_frame(file_name) - # self.rot_lower_triangular() - - @register_from_funcs.register_funcs('siesta/aimd_output') - def from_siesta_aiMD_output(self, file_name): - self.data['atom_names'], \ - self.data['atom_numbs'], \ - self.data['atom_types'], \ - self.data['cells'], \ - self.data['coords'], \ - self.data['energies'], \ - self.data['forces'], \ - self.data['virials'] \ - = dpdata.siesta.aiMD_output.get_aiMD_frame(file_name) - - @register_from_funcs.register_funcs('gaussian/log') - def from_gaussian_log(self, file_name, md=False): - try: - self.data = dpdata.gaussian.log.to_system_data(file_name, md=md) - except AssertionError: - self.data['energies'], self.data['forces']= [], [] - self.data['nopbc'] = True - - @register_from_funcs.register_funcs('gaussian/md') - def from_gaussian_md(self, file_name): - self.from_gaussian_log(file_name, md=True) - - @register_from_funcs.register_funcs('amber/md') - def from_amber_md(self, file_name=None, parm7_file=None, nc_file=None, mdfrc_file=None, mden_file=None): - # assume the prefix is the same if the spefic name is not given - if parm7_file is None: - parm7_file = file_name + ".parm7" - if nc_file is None: - nc_file = file_name + ".nc" - if mdfrc_file is None: - mdfrc_file = file_name + ".mdfrc" - if mden_file is None: - mden_file = file_name + ".mden" - self.data = dpdata.amber.md.read_amber_traj(parm7_file, nc_file, mdfrc_file, mden_file) - - @register_from_funcs.register_funcs('cp2k/output') - def from_cp2k_output(self, file_name) : - self.data['atom_names'], \ - self.data['atom_numbs'], \ - self.data['atom_types'], \ - self.data['cells'], \ - self.data['coords'], \ - self.data['energies'], \ - self.data['forces'], \ - tmp_virial \ - = dpdata.cp2k.output.get_frames(file_name) - if tmp_virial is not None: - self.data['virials'] = tmp_virial - @register_from_funcs.register_funcs('movement') - @register_from_funcs.register_funcs('MOVEMENT') - @register_from_funcs.register_funcs('mlmd') - @register_from_funcs.register_funcs('MLMD') - @register_from_funcs.register_funcs('pwmat/movement') - @register_from_funcs.register_funcs('pwmat/MOVEMENT') - @register_from_funcs.register_funcs('pwmat/mlmd') - @register_from_funcs.register_funcs('pwmat/MLMD') - def from_pwmat_output(self, file_name, begin = 0, step = 1) : - self.data['atom_names'], \ - self.data['atom_numbs'], \ - self.data['atom_types'], \ - self.data['cells'], \ - self.data['coords'], \ - self.data['energies'], \ - self.data['forces'], \ - tmp_virial, \ - = dpdata.pwmat.movement.get_frames(file_name, begin = begin, step = step) - if tmp_virial is not None : - self.data['virials'] = tmp_virial - # scale virial to the unit of eV - if 'virials' in self.data : - v_pref = 1 * 1e3 / 1.602176621e6 - for ii in range (self.get_nframes()) : - vol = np.linalg.det(np.reshape(self.data['cells'][ii], [3,3])) - self.data['virials'][ii] *= v_pref * vol - # rotate the system to lammps convention - self.rot_lower_triangular() - - - def sub_system(self, f_idx) : - """ - Construct a subsystem from the system + def correction(self, hl_sys: LabeledSystem) -> LabeledSystem: + """Get energy and force correction between self and a high-level LabeledSystem. + The self's coordinates will be kept, but energy and forces will be replaced by + the correction between these two systems. + + Note: The function will not check whether coordinates and elements of two systems + are the same. The user should make sure by itself. Parameters ---------- - f_idx : int or index - Which frame to use in the subsystem + hl_sys : LabeledSystem + high-level LabeledSystem Returns ------- - sub_system : LabeledSystem - The subsystem + corrected_sys: LabeledSystem + Corrected LabeledSystem """ - tmp_sys = LabeledSystem() - tmp_sys.data = System.sub_system(self, f_idx).data - tmp_sys.data['energies'] = np.atleast_1d(self.data['energies'][f_idx]) - tmp_sys.data['forces'] = self.data['forces'][f_idx].reshape(-1, self.data['forces'].shape[1], 3) - if 'virials' in self.data: - tmp_sys.data['virials'] = self.data['virials'][f_idx].reshape(-1, 3, 3) - return tmp_sys - - @register_to_funcs.register_funcs("ase/structure") - def to_ase_structure(self): - '''Convert System to ASE Atoms object.''' - from ase import Atoms - from ase.calculators.singlepoint import SinglePointCalculator - - structures = [] - - for system in self.to_list(): - species=[system.data['atom_names'][tt] for tt in system.data['atom_types']] - structure=Atoms( - symbols=species, - positions=system.data['coords'][0], - pbc=True, - cell=system.data['cells'][0] + if not isinstance(hl_sys, LabeledSystem): + raise RuntimeError("high_sys should be LabeledSystem") + corrected_sys = self.copy() + corrected_sys.data["energies"] = hl_sys.data["energies"] - self.data["energies"] + if "forces" in self.data and "forces" in hl_sys.data: + corrected_sys.data["forces"] = hl_sys.data["forces"] - self.data["forces"] + if "virials" in self.data and "virials" in hl_sys.data: + corrected_sys.data["virials"] = ( + hl_sys.data["virials"] - self.data["virials"] ) + return corrected_sys - results = { - 'energy': system.data["energies"][0], - 'forces': system.data["forces"][0] - } - if "virials" in system.data: - # convert to GPa as this is ase convention - v_pref = 1 * 1e4 / 1.602176621e6 - vol = structure.get_volume() - results['stress'] = system.data["virials"][0] / (v_pref * vol) + def remove_outlier(self, threshold: float = 8.0) -> LabeledSystem: + r"""Remove outlier frames from the system. - structure.calc = SinglePointCalculator(structure, **results) - structures.append(structure) + Remove the frames whose energies satisfy the condition - return structures + .. math:: - def append(self, system): - """ - Append a system to this system + \frac{\left \| E - \bar{E} \right \|}{\sigma(E)} \geq \text{threshold} + + where :math:`\bar{E}` and :math:`\sigma(E)` are the mean and standard deviation + of the energies in the system. Parameters ---------- - system : System - The system to append - """ - if not System.append(self, system): - # skip if this system or the system to append is non-converged - return - tgt = ['energies', 'forces'] - for ii in ['atom_pref']: - if ii in self.data: - tgt.append(ii) - if ('virials' in system.data) and ('virials' not in self.data): - raise RuntimeError('system has virial, but this does not') - if ('virials' not in system.data) and ('virials' in self.data): - raise RuntimeError('this has virial, but system does not') - if 'virials' in system.data : - tgt.append('virials') - for ii in tgt: - self.data[ii] = np.concatenate((self.data[ii], system[ii]), axis = 0) - - def sort_atom_types(self): - idx = System.sort_atom_types(self) - self.data['forces'] = self.data['forces'][:, idx] - for ii in ['atom_pref']: - if ii in self.data: - self.data[ii] = self.data[ii][:, idx] + threshold : float + The threshold of outlier detection. The default value is 8.0. - def shuffle(self): - """Also shuffle labeled data e.g. energies and forces.""" - idx = System.shuffle(self) - for ii in ['energies', 'forces', 'virials', 'atom_pref']: - if ii in self.data: - self.data[ii] = self.data[ii][idx] - return idx - - def to_pymatgen_ComputedStructureEntry(self): - ''' - convert System to Pymagen ComputedStructureEntry obj - - ''' - try: - from pymatgen.entries.computed_entries import ComputedStructureEntry - except: - raise ImportError('No module ComputedStructureEntry in pymatgen.entries.computed_entries') + Returns + ------- + LabeledSystem + The system without outlier frames. - entries=[] - for system in self.to_list(): - structure=system.to_pymatgen_structure()[0] - energy=system.data['energies'][0] - data={'forces':system.data['forces'][0], - 'virials':system.data['virials'][0]} + References + ---------- + .. [1] Gao, X.; Ramezanghorbani, F.; Isayev, O.; Smith, J. S.; + Roitberg, A. E. TorchANI: A Free and Open Source PyTorch-Based + Deep Learning Implementation of the ANI Neural Network + Potentials. J. Chem. Inf. Model. 2020, 60, 3408-3415. + .. [2] Zeng, J.; Tao, Y.; Giese, T. J.; York, D. M.. QDπ: A Quantum + Deep Potential Interaction Model for Drug Discovery. J. Comput. + Chem. 2023, 19, 1261-1275. + """ + energies = self.data["energies"] + std = np.std(energies) + if np.isclose(std, 0.0): + return self.copy() + idx = np.abs(energies - np.mean(energies)) / std < threshold + return self.sub_system(idx) - entry=ComputedStructureEntry(structure,energy,data=data) - entries.append(entry) - return entries class MultiSystems: - '''A set containing several systems.''' + """A set containing several systems.""" - def __init__(self, *systems,type_map=None): - """ - Parameters + def __init__(self, *systems, type_map=None): + """Parameters ---------- - systems : System + *systems : System The systems contained type_map : list of str Maps atom type to name """ - self.systems = {} + self.systems: dict[str, System] = {} if type_map is not None: - self.atom_names = type_map + self.atom_names: list[str] = type_map else: - self.atom_names = [] + self.atom_names: list[str] = [] self.append(*systems) + def from_fmt_obj( + self, fmtobj: Format, directory, labeled: bool = True, **kwargs: Any + ): + if not isinstance(fmtobj, dpdata.plugins.deepmd.DeePMDMixedFormat): + for dd in fmtobj.from_multi_systems(directory, **kwargs): + if labeled: + system = LabeledSystem().from_fmt_obj(fmtobj, dd, **kwargs) + else: + system = System().from_fmt_obj(fmtobj, dd, **kwargs) + system.sort_atom_names() + self.append(system) + return self + else: + system_list = [] + for dd in fmtobj.from_multi_systems(directory, **kwargs): + if labeled: + data_list = fmtobj.from_labeled_system_mix(dd, **kwargs) + for data_item in data_list: + system_list.append(LabeledSystem(data=data_item, **kwargs)) + else: + data_list = fmtobj.from_system_mix(dd, **kwargs) + for data_item in data_list: + system_list.append(System(data=data_item, **kwargs)) + self.append(*system_list) + return self + + def to_fmt_obj(self, fmtobj: Format, directory, *args: Any, **kwargs: Any): + if not isinstance(fmtobj, dpdata.plugins.deepmd.DeePMDMixedFormat): + for fn, ss in zip( + fmtobj.to_multi_systems( + [ss.short_name for ss in self.systems.values()], directory, **kwargs + ), + self.systems.values(), + ): + ss.to_fmt_obj(fmtobj, fn, *args, **kwargs) + else: + mixed_systems = fmtobj.mix_system( + *list(self.systems.values()), type_map=self.atom_names, **kwargs + ) + for fn in mixed_systems: + mixed_systems[fn].to_fmt_obj( + fmtobj, os.path.join(directory, fn), *args, **kwargs + ) + return self + + def to(self, fmt: str, *args: Any, **kwargs: Any) -> MultiSystems: + """Dump systems to the specific format. + + Parameters + ---------- + fmt : str + format + *args : list + arguments + **kwargs : dict + keyword arguments + + Returns + ------- + MultiSystems + self + """ + return self.to_fmt_obj(load_format(fmt), *args, **kwargs) + def __getitem__(self, key): - """Returns proerty stored in System by key or by idx""" + """Returns proerty stored in System by key or by idx.""" if isinstance(key, int): return list(self.systems.values())[key] return self.systems[key] @@ -1471,53 +1452,56 @@ def __repr__(self): return self.__str__() def __str__(self): - return 'MultiSystems ({} systems containing {} frames)'.format(len(self.systems), self.get_nframes()) + return f"MultiSystems ({len(self.systems)} systems containing {self.get_nframes()} frames)" - def __add__(self, others) : - """magic method "+" operation """ - self_copy = deepcopy(self) - if isinstance(others, System) or isinstance(others, MultiSystems): - return self.__class__(self, others) - elif isinstance(others, list): - return self.__class__(self, *others) - raise RuntimeError("Unspported data structure") + def __add__(self, others): + """Magic method "+" operation.""" + self_copy = deepcopy(self) + if isinstance(others, System) or isinstance(others, MultiSystems): + return self.__class__(self, others) + elif isinstance(others, list): + return self.__class__(self, *others) + raise RuntimeError("Unspported data structure") @classmethod - def from_file(cls,file_name,fmt): + def from_file(cls, file_name, fmt: str, **kwargs: Any): multi_systems = cls() - multi_systems.load_systems_from_file(file_name=file_name,fmt=fmt) + multi_systems.load_systems_from_file(file_name=file_name, fmt=fmt, **kwargs) return multi_systems @classmethod - def from_dir(cls,dir_name, file_name, fmt='auto', type_map=None): + def from_dir( + cls, + dir_name: str, + file_name: str, + fmt: str = "auto", + type_map: list[str] | None = None, + ): multi_systems = cls() - target_file_list = sorted(glob.glob('./{}/**/{}'.format(dir_name, file_name), recursive=True)) + target_file_list = sorted( + glob.glob(f"./{dir_name}/**/{file_name}", recursive=True) + ) for target_file in target_file_list: - multi_systems.append(LabeledSystem(file_name=target_file, fmt=fmt, type_map=type_map)) + multi_systems.append( + LabeledSystem(file_name=target_file, fmt=fmt, type_map=type_map) + ) return multi_systems + def load_systems_from_file(self, file_name=None, fmt: str | None = None, **kwargs): + assert fmt is not None + fmt = fmt.lower() + return self.from_fmt_obj(load_format(fmt), file_name, **kwargs) - def load_systems_from_file(self, file_name=None, fmt=None): - if file_name is not None: - if fmt is None: - raise RuntimeError("must specify file format for file {}".format(file_name)) - elif fmt == 'quip/gap/xyz' or 'xyz': - self.from_quip_gap_xyz_file(file_name) - else: - raise RuntimeError("unknown file format for file {} format {},now supported 'quip/gap/xyz'".format(file_name, fmt)) - - - def get_nframes(self) : - """Returns number of frames in all systems""" + def get_nframes(self) -> int: + """Returns number of frames in all systems.""" return sum(len(system) for system in self.systems.values()) - def append(self, *systems) : - """ - Append systems or MultiSystems to systems + def append(self, *systems: System | MultiSystems): + """Append systems or MultiSystems to systems. Parameters ---------- - system : System + *systems : System The system to append """ for system in systems: @@ -1529,9 +1513,11 @@ def append(self, *systems) : else: raise RuntimeError("Object must be System or MultiSystems!") - def __append(self, system): + def __append(self, system: System): if not system.formula: return + # prevent changing the original system + system = system.copy() self.check_atom_names(system) formula = system.formula if formula in self.systems: @@ -1539,10 +1525,8 @@ def __append(self, system): else: self.systems[formula] = system.copy() - def check_atom_names(self, system): - """ - Make atom_names in all systems equal, prevent inconsistent atom_types. - """ + def check_atom_names(self, system: System): + """Make atom_names in all systems equal, prevent inconsistent atom_types.""" # new_in_system = set(system["atom_names"]) - set(self.atom_names) # new_in_self = set(self.atom_names) - set(system["atom_names"]) new_in_system = [e for e in system["atom_names"] if e not in self.atom_names] @@ -1562,97 +1546,253 @@ def check_atom_names(self, system): system.add_atom_names(new_in_self) system.sort_atom_names(type_map=self.atom_names) - def from_quip_gap_xyz_file(self,file_name): - # quip_gap_xyz_systems = QuipGapxyzSystems(file_name) - # print(next(quip_gap_xyz_systems)) - for info_dict in QuipGapxyzSystems(file_name): - system=LabeledSystem(data=info_dict) - system.sort_atom_names() - self.append(system) + def predict( + self, *args: Any, driver: str | Driver = "dp", **kwargs: Any + ) -> MultiSystems: + """Predict energies and forces by a driver. + Parameters + ---------- + *args : iterable + Arguments passing to the driver + driver : str, default=dp + The assigned driver. For compatibility, default is dp + **kwargs : dict + Other arguments passing to the driver - def to_deepmd_raw(self, folder) : - """ - Dump systems in deepmd raw format to `folder` for each system. + Returns + ------- + MultiSystems + A new labeled MultiSystems. """ - for system_name, system in self.systems.items(): - system.to_deepmd_raw(os.path.join(folder, system_name)) + if not isinstance(driver, Driver): + driver = Driver.get_driver(driver)(*args, **kwargs) + new_multisystems = dpdata.MultiSystems(type_map=self.atom_names) + for ss in self: + new_multisystems.append(ss.predict(*args, driver=driver, **kwargs)) + return new_multisystems - def to_deepmd_npy(self, folder, set_size = 5000, prec=np.float32) : - """ - Dump the system in deepmd compressed format (numpy binary) to `folder` for each system. + def minimize( + self, *args: Any, minimizer: str | Minimizer, **kwargs: Any + ) -> MultiSystems: + """Minimize geometry by a minimizer. Parameters ---------- - folder : str - The output folder - set_size : int - The size of each set. - prec: {numpy.float32, numpy.float64} - The floating point precision of the compressed data - """ - for system_name, system in self.systems.items(): - system.to_deepmd_npy(os.path.join(folder, system_name), - set_size = set_size, - prec = prec) - - def from_deepmd_raw(self, folder): - for dd in os.listdir(folder): - self.append(LabeledSystem(os.path.join(folder, dd), fmt='deepmd/raw')) - return self + *args : iterable + Arguments passing to the minimizer + minimizer : str or Minimizer + The assigned minimizer + **kwargs : dict + Other arguments passing to the minimizer - def from_deepmd_npy(self, folder): - for dd in os.listdir(folder): - self.append(LabeledSystem(os.path.join(folder, dd), fmt='deepmd/npy')) - return self + Returns + ------- + MultiSystems + A new labeled MultiSystems. + + Examples + -------- + Minimize a system using ASE BFGS along with a DP driver: - def predict(self, dp): - import deepmd.DeepPot as DeepPot - if not isinstance(dp, DeepPot): - dp = DeepPot(dp) - new_multisystems = dpdata.MultiSystems() + >>> from dpdata.driver import Driver + >>> from ase.optimize import BFGS + >>> driver = Driver.get_driver("dp")("some_model.pb") + >>> some_system.minimize(minimizer="ase", driver=driver, optimizer=BFGS, fmax=1e-5) + """ + if not isinstance(minimizer, Minimizer): + minimizer = Minimizer.get_minimizer(minimizer)(*args, **kwargs) + new_multisystems = dpdata.MultiSystems(type_map=self.atom_names) for ss in self: - new_multisystems.append(ss.predict(dp)) + new_multisystems.append(ss.minimize(*args, minimizer=minimizer, **kwargs)) return new_multisystems + def pick_atom_idx( + self, + idx: int | numbers.Integral | list[int] | slice | np.ndarray, + nopbc: bool | None = None, + ): + """Pick atom index. -def check_System(data): - keys={'atom_names','atom_numbs','cells','coords','orig','atom_types'} - assert( isinstance(data,dict) ) - assert( keys.issubset(set(data.keys())) ) - if len(data['coords']) > 0 : - assert( len(data['coords'][0])==len(data['atom_types'])==sum(data['atom_numbs']) ) - else : - assert( len(data['atom_types'])==sum(data['atom_numbs']) ) - assert( len(data['cells']) == len(data['coords']) ) - assert( len(data['atom_names'])==len(data['atom_numbs']) ) + Parameters + ---------- + idx : int or list or slice + atom index + nopbc : Boolen (default: None) + If nopbc is True or False, set nopbc + + Returns + ------- + new_sys: MultiSystems + new system + """ + new_sys = MultiSystems() + for ss in self: + new_sys.append(ss.pick_atom_idx(idx, nopbc=nopbc)) + return new_sys -def check_LabeledSystem(data): - keys={'atom_names', 'atom_numbs', 'atom_types', 'cells', 'coords', 'energies', - 'forces', 'orig'} + def correction(self, hl_sys: MultiSystems) -> MultiSystems: + """Get energy and force correction between self (assumed low-level) and a high-level MultiSystems. + The self's coordinates will be kept, but energy and forces will be replaced by + the correction between these two systems. - assert( keys.issubset(set(data.keys())) ) - assert( isinstance(data,dict) ) - assert( len(data['atom_names'])==len(data['atom_numbs']) ) + Notes + ----- + This method will not check whether coordinates and elements of two systems + are the same. The user should make sure by itself. - if len(data['coords']) > 0 : - assert( len(data['coords'][0])==len(data['atom_types']) ==sum(data['atom_numbs']) ) - else: - assert( len(data['atom_types']) ==sum(data['atom_numbs']) ) - if 'virials' in data: - assert( len(data['cells']) == len(data['coords']) == len(data['virials']) == len(data['energies']) ) - else: - assert( len(data['cells']) == len(data['coords']) == len(data['energies']) ) + Parameters + ---------- + hl_sys : MultiSystems + high-level MultiSystems + Returns + ------- + corrected_sys : MultiSystems + Corrected MultiSystems -def elements_index_map(elements,standard=False,inverse=False): - if standard: - elements.sort(key=lambda x: Element(x).Z) - if inverse: - return dict(zip(range(len(elements)),elements)) - else: - return dict(zip(elements,range(len(elements)))) + Examples + -------- + Get correction between a low-level system and a high-level system: + >>> low_level = dpdata.MultiSystems().from_deepmd_hdf5("low_level.hdf5") + >>> high_level = dpdata.MultiSystems().from_deepmd_hdf5("high_level.hdf5") + >>> corr = low_level.correction(high_lebel) + >>> corr.to_deepmd_hdf5("corr.hdf5") + """ + if not isinstance(hl_sys, MultiSystems): + raise RuntimeError("high_sys should be MultiSystems") + corrected_sys = MultiSystems(type_map=self.atom_names) + for nn in self.systems.keys(): + ll_ss = self[nn] + hl_ss = hl_sys[nn] + assert isinstance(ll_ss, LabeledSystem) + assert isinstance(hl_ss, LabeledSystem) + corrected_sys.append(ll_ss.correction(hl_ss)) + return corrected_sys + + def train_test_split( + self, test_size: float | int, seed: int | None = None + ) -> tuple[MultiSystems, MultiSystems, dict[str, np.ndarray]]: + """Split systems into random train and test subsets. + Parameters + ---------- + test_size : float or int + If float, should be between 0.0 and 1.0 and represent the proportion of the dataset to include in the test split. + If int, represents the absolute number of test samples. + seed : int, default=None + Random seed -# %% + Returns + ------- + MultiSystems + The training set + MultiSystems + The testing set + Dict[str, np.ndarray] + The bool array of training and testing sets for each system. False for training set and True for testing set. + """ + nframes = self.get_nframes() + if isinstance(test_size, float): + assert 0 <= test_size <= 1 + test_size = int(np.floor(test_size * nframes)) + elif isinstance(test_size, int): + assert 0 <= test_size <= nframes + else: + raise RuntimeError("test_size should be float or int") + # get random indices + rng = np.random.default_rng(seed=seed) + test_idx = rng.choice(nframes, test_size, replace=False) + select_test = np.zeros(nframes, dtype=bool) + select_test[test_idx] = True + select_train = np.logical_not(select_test) + # flatten systems dict + system_names, system_sizes = zip( + *((kk, len(vv)) for (kk, vv) in self.systems.items()) + ) + system_idx = np.empty(len(system_sizes) + 1, dtype=int) + system_idx[0] = 0 + np.cumsum(system_sizes, out=system_idx[1:]) + # make new systems + train_systems = MultiSystems(type_map=self.atom_names) + test_systems = MultiSystems(type_map=self.atom_names) + test_system_idx = {} + for ii, nn in enumerate(system_names): + sub_train = self[nn][select_train[system_idx[ii] : system_idx[ii + 1]]] + if len(sub_train): + train_systems.append(sub_train) + sub_test = self[nn][select_test[system_idx[ii] : system_idx[ii + 1]]] + if len(sub_test): + test_systems.append(sub_test) + test_system_idx[nn] = select_test[system_idx[ii] : system_idx[ii + 1]] + return train_systems, test_systems, test_system_idx + + +def get_cls_name(cls: type[Any]) -> str: + """Returns the fully qualified name of a class, such as `np.ndarray`. + + Parameters + ---------- + cls : object + the class + + Returns + ------- + str + the fully qualified name of a class + """ + return ".".join([cls.__module__, cls.__name__]) + + +def add_format_methods(): + """Add format methods to System, LabeledSystem, and MultiSystems; add data types + to System and LabeledSystem. + + Notes + ----- + Ensure all plugins have been loaded before execuating this function! + """ + # automatically register from/to functions for formats + # for example, deepmd/npy will be registered as from_deepmd_npy and to_deepmd_npy + for key, formatcls in Format.get_formats().items(): + formattedkey = key.replace("/", "_").replace(".", "") + from_func_name = "from_" + formattedkey + to_func_name = "to_" + formattedkey + Format.register_from(from_func_name)(formatcls) + Format.register_to(to_func_name)(formatcls) + + for method, formatcls in Format.get_from_methods().items(): + + def get_func_from(ff): + # ff is not initized when defining from_format so cannot be polluted + def from_format(self, file_name, **kwargs): + return self.from_fmt_obj(ff(), file_name, **kwargs) + + from_format.__doc__ = f"Read data from :class:`{get_cls_name(ff)}` format." + return from_format + + setattr(System, method, get_func_from(formatcls)) + setattr(LabeledSystem, method, get_func_from(formatcls)) + setattr(MultiSystems, method, get_func_from(formatcls)) + + for method, formatcls in Format.get_to_methods().items(): + + def get_func_to(ff): + def to_format(self, *args, **kwargs): + return self.to_fmt_obj(ff(), *args, **kwargs) + + to_format.__doc__ = f"Dump data to :class:`{get_cls_name(ff)}` format." + return to_format + + setattr(System, method, get_func_to(formatcls)) + setattr(LabeledSystem, method, get_func_to(formatcls)) + setattr(MultiSystems, method, get_func_to(formatcls)) + + # at this point, System.DTYPES and LabeledSystem.DTYPES has been initialized + System.register_data_type(*get_data_types(labeled=False)) + LabeledSystem.register_data_type(*get_data_types(labeled=False)) + LabeledSystem.register_data_type(*get_data_types(labeled=True)) + + +add_format_methods() diff --git a/dpdata/unit.py b/dpdata/unit.py new file mode 100644 index 000000000..aabfd05c8 --- /dev/null +++ b/dpdata/unit.py @@ -0,0 +1,224 @@ +from __future__ import annotations + +from abc import ABC + +# scipy physical constant version 2018 +physical_constants = { + "Avogadro constant": 6.02214076e23, # mol^-1 + "elementary charge": 1.602176634e-19, # C + "atomic unit of length": 5.29177210903e-11, # m + "atomic unit of energy": 4.3597447222071e-18, # J + "Rydberg constant": 10973731.568160, # m^-1 + "Planck constant": 6.62607015e-34, # J·s + "speed of light in vacuum": 299792458, # m·s^-1 +} + + +def scipy_constant_value(key: str) -> float: + return physical_constants[key] + + +AVOGADRO = scipy_constant_value("Avogadro constant") # Avagadro constant +ELE_CHG = scipy_constant_value("elementary charge") # Elementary Charge, in C +BOHR = scipy_constant_value("atomic unit of length") # Bohr, in m +HARTREE = scipy_constant_value("atomic unit of energy") # Hartree, in Jole +RYDBERG = ( + scipy_constant_value("Rydberg constant") + * scipy_constant_value("Planck constant") + * scipy_constant_value("speed of light in vacuum") +) # Rydberg, in Jole + +# energy conversions +econvs = { + "eV": 1.0, + "hartree": HARTREE / ELE_CHG, + "kJ_mol": 1 / (ELE_CHG * AVOGADRO / 1000), + "kcal_mol": 1 / (ELE_CHG * AVOGADRO / 1000 / 4.184), + "rydberg": RYDBERG / ELE_CHG, + "J": 1 / ELE_CHG, + "kJ": 1000 / ELE_CHG, +} + +# length conversions +lconvs = { + "angstrom": 1.0, + "bohr": BOHR * 1e10, + "nm": 10.0, + "m": 1e10, +} + + +def check_unit(unit): + if unit not in econvs.keys() and unit not in lconvs.keys(): + try: + eunit = unit.split("/")[0] + lunit = unit.split("/")[1] + if eunit not in econvs.keys(): + raise RuntimeError(f"Invaild unit: {unit}") + if lunit not in lconvs.keys(): + raise RuntimeError(f"Invalid unit: {unit}") + except Exception: + raise RuntimeError(f"Invalid unit: {unit}") + + +class Conversion(ABC): + def __init__(self, unitA, unitB, check=True): + """Parent class for unit conversion. + + Parameters + ---------- + unitA : str + unit to be converted + unitB : str + unit which unitA is converted to, i.e. `1 unitA = self._value unitB` + check : bool + whether to check unit validity + + Examples + -------- + >>> conv = Conversion("foo", "bar", check=False) + >>> conv.set_value("10.0") + >>> print(conv) + 1 foo = 10.0 bar + >>> conv.value() + 10.0 + """ + if check: + check_unit(unitA) + check_unit(unitB) + self.unitA = unitA + self.unitB = unitB + self._value = 0.0 + + def value(self): + return self._value + + def set_value(self, value): + self._value = value + + def __repr__(self): + return f"1 {self.unitA} = {self._value} {self.unitB}" + + def __str__(self): + return self.__repr__() + + +class EnergyConversion(Conversion): + def __init__(self, unitA, unitB): + """Class for energy conversion. + + Examples + -------- + >>> conv = EnergyConversion("eV", "kcal_mol") + >>> conv.value() + 23.06054783061903 + """ + super().__init__(unitA, unitB) + self.set_value(econvs[unitA] / econvs[unitB]) + + +class LengthConversion(Conversion): + def __init__(self, unitA, unitB): + """Class for length conversion. + + Examples + -------- + >>> conv = LengthConversion("angstrom", "nm") + >>> conv.value() + 0.1 + """ + super().__init__(unitA, unitB) + self.set_value(lconvs[unitA] / lconvs[unitB]) + + +class ForceConversion(Conversion): + def __init__(self, unitA, unitB): + """Class for force conversion. + + Parameters + ---------- + unitA, unitB : str + in format of "energy_unit/length_unit" + + Examples + -------- + >>> conv = ForceConversion("kJ_mol/nm", "eV/angstrom") + >>> conv.value() + 0.0010364269656262175 + """ + super().__init__(unitA, unitB) + econv = EnergyConversion(unitA.split("/")[0], unitB.split("/")[0]).value() + lconv = LengthConversion(unitA.split("/")[1], unitB.split("/")[1]).value() + self.set_value(econv / lconv) + + +class HessianConversion(Conversion): + def __init__(self, unitA, unitB): + """Class for Hessian (second derivative) unit conversion. + + Parameters + ---------- + unitA, unitB : str + in format of "energy_unit/length_unit^2" + + Examples + -------- + >>> conv = HessianConversion("hartree/bohr^2", "eV/angstrom^2") + >>> conv.value() + 97.1736242922823 + """ + super().__init__(unitA, unitB, check=False) + eunitA, lunitA = self._split_unit(unitA) + eunitB, lunitB = self._split_unit(unitB) + econv = EnergyConversion(eunitA, eunitB).value() + lconv = LengthConversion(lunitA, lunitB).value() + self.set_value(econv / lconv**2) + + def _split_unit(self, unit): + eunit = unit.split("/")[0] + lunit = unit.split("/")[1][:-2] + return eunit, lunit + + +class PressureConversion(Conversion): + def __init__(self, unitA, unitB): + """Class for pressure conversion. + + Parameters + ---------- + unitA, unitB : str + in format of "energy_unit/length_unit^3", or in `["Pa", "pa", "kPa", "kpa", "bar", "kbar"]` + + Examples + -------- + >>> conv = PressureConversion("kbar", "eV/angstrom^3") + >>> conv.value() + 0.0006241509074460763 + """ + super().__init__(unitA, unitB, check=False) + unitA, factorA = self._convert_unit(unitA) + unitB, factorB = self._convert_unit(unitB) + eunitA, lunitA = self._split_unit(unitA) + eunitB, lunitB = self._split_unit(unitB) + econv = EnergyConversion(eunitA, eunitB).value() * factorA / factorB + lconv = LengthConversion(lunitA, lunitB).value() + self.set_value(econv / lconv**3) + + def _convert_unit(self, unit): + if unit == "Pa" or unit == "pa": + return "J/m^3", 1 + elif unit == "kPa" or unit == "kpa": + return "kJ/m^3", 1 + elif unit == "GPa" or unit == "Gpa": + return "kJ/m^3", 1e6 + elif unit == "bar": + return "J/m^3", 1e5 + elif unit == "kbar": + return "kJ/m^3", 1e5 + else: + return unit, 1 + + def _split_unit(self, unit): + eunit = unit.split("/")[0] + lunit = unit.split("/")[1][:-2] + return eunit, lunit diff --git a/dpdata/utils.py b/dpdata/utils.py new file mode 100644 index 000000000..58a908cc7 --- /dev/null +++ b/dpdata/utils.py @@ -0,0 +1,170 @@ +from __future__ import annotations + +import io +import os +from contextlib import contextmanager +from typing import TYPE_CHECKING, Generator, Literal, overload + +import numpy as np + +from dpdata.periodic_table import Element + + +@overload +def elements_index_map( + elements: list[str], standard: bool, inverse: Literal[True] +) -> dict[int, str]: ... +@overload +def elements_index_map( + elements: list[str], standard: bool, inverse: Literal[False] = ... +) -> dict[str, int]: ... +@overload +def elements_index_map( + elements: list[str], standard: bool, inverse: bool = False +) -> dict[str, int] | dict[int, str]: ... + + +def elements_index_map( + elements: list[str], standard: bool = False, inverse: bool = False +) -> dict: + if standard: + elements.sort(key=lambda x: Element(x).Z) + if inverse: + return dict(zip(range(len(elements)), elements)) + else: + return dict(zip(elements, range(len(elements)))) + + +# %% + + +def remove_pbc(system, protect_layer=9): + nframes = len(system["coords"]) + natoms = len(system["coords"][0]) + for ff in range(nframes): + tmpcoord = system["coords"][ff] + cog = np.average(tmpcoord, axis=0) + dist = tmpcoord - np.tile(cog, [natoms, 1]) + max_dist = np.max(np.linalg.norm(dist, axis=1)) + h_cell_size = max_dist + protect_layer + cell_size = h_cell_size * 2 + shift = np.array([1, 1, 1]) * h_cell_size - cog + system["coords"][ff] = system["coords"][ff] + np.tile(shift, [natoms, 1]) + system["cells"][ff] = cell_size * np.eye(3) + return system + + +def add_atom_names(data, atom_names): + """Add atom_names that do not exist.""" + data["atom_names"].extend(atom_names) + data["atom_numbs"].extend([0 for _ in atom_names]) + return data + + +def sort_atom_names(data, type_map=None): + """Sort atom_names of the system and reorder atom_numbs and atom_types accoarding + to atom_names. If type_map is not given, atom_names will be sorted by + alphabetical order. If type_map is given, atom_names will be type_map. + + Parameters + ---------- + data : dict + system data + type_map : list + type_map + """ + if type_map is not None: + # assign atom_names index to the specify order + # atom_names must be a subset of type_map + assert set(data["atom_names"]).issubset(set(type_map)) + # for the condition that type_map is a proper superset of atom_names + # new_atoms = set(type_map) - set(data["atom_names"]) + new_atoms = [e for e in type_map if e not in data["atom_names"]] + if new_atoms: + data = add_atom_names(data, new_atoms) + # index that will sort an array by type_map + # a[as[a]] == b[as[b]] as == argsort + # as[as[b]] == as^{-1}[b] + # a[as[a][as[as[b]]]] = b[as[b][as^{-1}[b]]] = b[id] + idx = np.argsort(data["atom_names"], kind="stable")[ + np.argsort(np.argsort(type_map, kind="stable"), kind="stable") + ] + else: + # index that will sort an array by alphabetical order + idx = np.argsort(data["atom_names"], kind="stable") + # sort atom_names, atom_numbs, atom_types by idx + data["atom_names"] = list(np.array(data["atom_names"])[idx]) + data["atom_numbs"] = list(np.array(data["atom_numbs"])[idx]) + data["atom_types"] = np.argsort(idx, kind="stable")[data["atom_types"]] + return data + + +def uniq_atom_names(data): + """Make the atom names uniq. For example + ['O', 'H', 'O', 'H', 'O'] -> ['O', 'H']. + + Parameters + ---------- + data : dict + data dict of `System`, `LabeledSystem` + + """ + unames = [] + uidxmap = [] + for idx, ii in enumerate(data["atom_names"]): + if ii not in unames: + unames.append(ii) + uidxmap.append(unames.index(ii)) + data["atom_names"] = unames + tmp_type = list(data["atom_types"]).copy() + data["atom_types"] = np.array([uidxmap[jj] for jj in tmp_type], dtype=int) + data["atom_numbs"] = [ + sum(ii == data["atom_types"]) for ii in range(len(data["atom_names"])) + ] + return data + + +def utf8len(s: str) -> int: + """Return the byte length of a string.""" + return len(s.encode("utf-8")) + + +if TYPE_CHECKING: + FileType = io.IOBase | str | os.PathLike + + +@contextmanager +def open_file(file: FileType, *args, **kwargs) -> Generator[io.IOBase, None, None]: + """A context manager that yields a file object. + + Parameters + ---------- + file : file object or file path + A file object or a file path. + + Yields + ------ + file : io.IOBase + A file object. + *args + parameters to open + **kwargs + other parameters + + Raises + ------ + ValueError + If file is not a file object or a file + + Examples + -------- + >>> with open_file("file.txt") as file: + ... print(file.read()) + """ + if isinstance(file, io.IOBase): + yield file + elif isinstance(file, (str, os.PathLike)): + with open(file, *args, **kwargs) as f: + yield f + else: + raise ValueError("file must be a file object or a file path.") diff --git a/dpdata/vasp/outcar.py b/dpdata/vasp/outcar.py index 0475354e6..a16fd6f9f 100644 --- a/dpdata/vasp/outcar.py +++ b/dpdata/vasp/outcar.py @@ -1,89 +1,223 @@ +from __future__ import annotations + +import re +import warnings + import numpy as np -def system_info (lines, type_idx_zero = False) : + +def atom_name_from_potcar_string(instr: str) -> str: + """Get atom name from a potcar element name. + + e.g. Sn_d -> Sn + + Parameters + ---------- + instr : str + input potcar elemenet name + + Returns + ------- + name: str + name of atoms + """ + if "_" in instr: + # for case like : TITEL = PAW_PBE Sn_d 06Sep2000 + return instr.split("_")[0] + else: + return instr + + +def system_info( + lines: list[str], + type_idx_zero: bool = False, +) -> tuple[list[str], list[int], np.ndarray, int | None, int | None]: + """Get system information from lines of an OUTCAR file. + + Parameters + ---------- + lines : list[str] + the lines of the OUTCAR file + type_idx_zero : bool + if true atom types starts from 0 otherwise from 1. + + Returns + ------- + atom_names: list[str] + name of atoms + atom_numbs: list[int] + number of atoms that have a certain name. same length as atom_names + atom_types: np.ndarray + type of each atom, the array has same lenght as number of atoms + nelm: optional[int] + the value of NELM parameter + nwrite: optional[int] + the value of NWRITE parameter + """ atom_names = [] + atom_names_potcar = [] atom_numbs = None nelm = None - for ii in lines: - if 'TITEL =' in ii : + nwrite = None + for ii in lines: + if "TITEL" in ii: # get atom names from POTCAR info, tested only for PAW_PBE ... - _ii=ii.split()[3] - if '_' in _ii: - # for case like : TITEL = PAW_PBE Sn_d 06Sep2000 - atom_names.append(_ii.split('_')[0]) - else: - atom_names.append(_ii) - elif 'NELM' in ii : - nelm = int(ii.split()[2][:-1]) - break; - elif 'ions per type' in ii : + # for case like : TITEL = PAW_PBE Sn_d 06Sep2000 + _ii = ii.split()[3] + atom_names.append(atom_name_from_potcar_string(_ii)) + elif "POTCAR:" in ii: + # get atom names from POTCAR info, tested only for PAW_PBE ... + # for case like : POTCAR: PAW_PBE Ti 08Apr2002 + _ii = ii.split()[2] + atom_names_potcar.append(atom_name_from_potcar_string(_ii)) + # a stricker check for "NELM"; compatible with distingct formats in different versions(6 and older, newers_expect-to-work) of vasp + elif nelm is None: + m = re.search(r"NELM\s*=\s*(\d+)", ii) + if m: + nelm = int(m.group(1)) + elif nwrite is None: + m = re.search(r"NWRITE\s*=\s*(\d+)", ii) + if m: + nwrite = int(m.group(1)) + if "ions per type" in ii: atom_numbs_ = [int(s) for s in ii.split()[4:]] - if atom_numbs is None : + if atom_numbs is None: atom_numbs = atom_numbs_ - else : - assert (atom_numbs == atom_numbs_), "in consistent numb atoms in OUTCAR" - assert(nelm is not None), "cannot find maximum steps for each SC iteration" - assert(atom_numbs is not None), "cannot find ion type info in OUTCAR" - atom_names = atom_names[:len(atom_numbs)] + else: + assert atom_numbs == atom_numbs_, "in consistent numb atoms in OUTCAR" + if len(atom_names) == 0: + # try to use atom_names_potcar + if len(atom_names_potcar) == 0: + raise ValueError("cannot get atom names from potcar") + nnames = len(atom_names_potcar) + # the names are repeated. check if it is the case + assert atom_names_potcar[: nnames // 2] == atom_names_potcar[nnames // 2 :] + atom_names = atom_names_potcar[: nnames // 2] + assert nelm is not None, "cannot find maximum steps for each SC iteration" + assert atom_numbs is not None, "cannot find ion type info in OUTCAR" + if len(atom_numbs) != len(atom_names): + raise RuntimeError( + f"The number of the atom numbers per each type ({len(atom_numbs)}) " + f"does not match that of the atom types ({len(atom_names)}) detected " + f"from the OUTCAR. This issue may be cause by a bug in vasp <= 6.3. " + f"Please try to convert data from vasprun.xml instead." + ) + atom_names = atom_names[: len(atom_numbs)] atom_types = [] - for idx,ii in enumerate(atom_numbs) : - for jj in range(ii) : - if type_idx_zero : + for idx, ii in enumerate(atom_numbs): + for jj in range(ii): + if type_idx_zero: atom_types.append(idx) - else : - atom_types.append(idx+1) - return atom_names, atom_numbs, np.array(atom_types, dtype = int), nelm + else: + atom_types.append(idx + 1) + return atom_names, atom_numbs, np.array(atom_types, dtype=int), nelm, nwrite -def get_outcar_block(fp) : +def get_outcar_block(fp, ml=False): blk = [] - for ii in fp : - if not ii : + energy_token = ["free energy TOTEN", "free energy ML TOTEN"] + ml_index = int(ml) + for ii in fp: + if not ii: return blk - blk.append(ii.rstrip('\n')) - if 'free energy TOTEN' in ii: + blk.append(ii.rstrip("\n")) + if energy_token[ml_index] in ii: return blk return blk + +def check_outputs(coord, cell, force): + if len(force) == 0: + raise ValueError("cannot find forces in OUTCAR block") + if len(coord) == 0: + raise ValueError("cannot find coordinates in OUTCAR block") + if len(cell) == 0: + raise ValueError("cannot find cell in OUTCAR block") + return True + + # we assume that the force is printed ... -def get_frames (fname, begin = 0, step = 1) : - fp = open(fname) +def get_frames(fname, begin=0, step=1, ml=False, convergence_check=True): + with open(fname) as fp: + return _get_frames_lower( + fp, + fname, + begin=begin, + step=step, + ml=ml, + convergence_check=convergence_check, + ) + + +def _get_frames_lower(fp, fname, begin=0, step=1, ml=False, convergence_check=True): blk = get_outcar_block(fp) - atom_names, atom_numbs, atom_types, nelm = system_info(blk, type_idx_zero = True) + atom_names, atom_numbs, atom_types, nelm, nwrite = system_info( + blk, type_idx_zero=True + ) ntot = sum(atom_numbs) all_coords = [] all_cells = [] all_energies = [] all_forces = [] - all_virials = [] + all_virials = [] cc = 0 - while len(blk) > 0 : - if cc >= begin and (cc - begin) % step == 0 : - coord, cell, energy, force, virial, is_converge = analyze_block(blk, ntot, nelm) - if is_converge : - if len(coord) == 0: - break + rec_failed = [] + while len(blk) > 0: + if cc >= begin and (cc - begin) % step == 0: + coord, cell, energy, force, virial, is_converge = analyze_block( + blk, ntot, nelm, ml + ) + if energy is None: + break + if nwrite == 0: + has_label = len(force) > 0 and len(coord) > 0 and len(cell) > 0 + if not has_label: + warnings.warn("cannot find labels in the frame, ingore") + else: + has_label = check_outputs(coord, cell, force) + if (is_converge or not convergence_check) and has_label: all_coords.append(coord) all_cells.append(cell) all_energies.append(energy) all_forces.append(force) - if virial is not None : + if virial is not None: all_virials.append(virial) - blk = get_outcar_block(fp) + if not is_converge: + rec_failed.append(cc + 1) + + blk = get_outcar_block(fp, ml) cc += 1 - - if len(all_virials) == 0 : + + if len(rec_failed) > 0: + prt = ( + "so they are not collected." + if convergence_check + else "but they are still collected due to the requirement for ignoring convergence checks." + ) + warnings.warn( + f"The following structures were unconverged: {rec_failed}; " + prt + ) + + if len(all_virials) == 0: all_virials = None - else : + else: all_virials = np.array(all_virials) - fp.close() - return atom_names, atom_numbs, atom_types, np.array(all_cells), np.array(all_coords), np.array(all_energies), np.array(all_forces), all_virials + return ( + atom_names, + atom_numbs, + atom_types, + np.array(all_cells), + np.array(all_coords), + np.array(all_energies), + np.array(all_forces), + all_virials, + ) -def analyze_block(lines, ntot, nelm) : +def analyze_block(lines, ntot, nelm, ml=False): coord = [] cell = [] energy = None @@ -91,29 +225,38 @@ def analyze_block(lines, ntot, nelm) : virial = None is_converge = True sc_index = 0 - for idx,ii in enumerate(lines) : - if 'Iteration' in ii: + # select different searching tokens based on the ml label + energy_token = ["free energy TOTEN", "free energy ML TOTEN"] + energy_index = [4, 5] + virial_token = ["FORCE on cell =-STRESS in cart. coord. units", "ML FORCE"] + virial_index = [14, 4] + cell_token = ["VOLUME and BASIS", "ML FORCE"] + cell_index = [5, 12] + ml_index = int(ml) + for idx, ii in enumerate(lines): + # if set ml == True, is_converged will always be True + if ("Iteration" in ii) and (not ml): sc_index = int(ii.split()[3][:-1]) if sc_index >= nelm: is_converge = False - elif 'free energy TOTEN' in ii: - energy = float(ii.split()[4]) - assert((force is not None) and len(coord) > 0 and len(cell) > 0) - # all_coords.append(coord) - # all_cells.append(cell) - # all_energies.append(energy) - # all_forces.append(force) - # if virial is not None : - # all_virials.append(virial) + elif energy_token[ml_index] in ii: + energy = float(ii.split()[energy_index[ml_index]]) return coord, cell, energy, force, virial, is_converge - elif 'VOLUME and BASIS' in ii: - for dd in range(3) : - tmp_l = lines[idx+5+dd] - cell.append([float(ss) - for ss in tmp_l.replace('-',' -').split()[0:3]]) - elif 'in kB' in ii: - tmp_v = [float(ss) for ss in ii.split()[2:8]] - virial = np.zeros([3,3]) + elif cell_token[ml_index] in ii: + for dd in range(3): + tmp_l = lines[idx + cell_index[ml_index] + dd] + cell.append([float(ss) for ss in tmp_l.replace("-", " -").split()[0:3]]) + elif virial_token[ml_index] in ii: + in_kB_index = virial_index[ml_index] + while idx + in_kB_index < len(lines) and ( + not lines[idx + in_kB_index].split()[0:2] == ["in", "kB"] + ): + in_kB_index += 1 + assert idx + in_kB_index < len(lines), ( + 'ERROR: "in kB" is not found in OUTCAR. Unable to extract virial.' + ) + tmp_v = [float(ss) for ss in lines[idx + in_kB_index].split()[2:8]] + virial = np.zeros([3, 3]) virial[0][0] = tmp_v[0] virial[1][1] = tmp_v[1] virial[2][2] = tmp_v[2] @@ -123,8 +266,8 @@ def analyze_block(lines, ntot, nelm) : virial[2][1] = tmp_v[4] virial[0][2] = tmp_v[5] virial[2][0] = tmp_v[5] - elif 'TOTAL-FORCE' in ii: - for jj in range(idx+2, idx+2+ntot) : + elif "TOTAL-FORCE" in ii and (("ML" in ii) == ml): + for jj in range(idx + 2, idx + 2 + ntot): tmp_l = lines[jj] info = [float(ss) for ss in tmp_l.split()] coord.append(info[:3]) diff --git a/dpdata/vasp/poscar.py b/dpdata/vasp/poscar.py index 53d93782b..78b8dbbeb 100644 --- a/dpdata/vasp/poscar.py +++ b/dpdata/vasp/poscar.py @@ -1,86 +1,134 @@ -#!/usr/bin/python3 +#!/usr/bin/python3 +from __future__ import annotations import numpy as np -def _to_system_data_lower(lines, cartesian = True) : - ''' - Treat as cartesian poscar - ''' + +def _to_system_data_lower(lines, cartesian=True, selective_dynamics=False): + def move_flag_mapper(flag): + if flag == "T": + return True + elif flag == "F": + return False + else: + raise RuntimeError(f"Invalid move flag: {flag}") + + """Treat as cartesian poscar.""" system = {} - system['atom_names'] = [str(ii) for ii in lines[5].split()] - system['atom_numbs'] = [int(ii) for ii in lines[6].split()] + system["atom_names"] = [str(ii) for ii in lines[5].split()] + system["atom_numbs"] = [int(ii) for ii in lines[6].split()] scale = float(lines[1]) cell = [] - for ii in range(2,5) : + move_flags = [] + for ii in range(2, 5): boxv = [float(jj) for jj in lines[ii].split()] boxv = np.array(boxv) * scale cell.append(boxv) - system['cells'] = [np.array(cell)] - natoms = sum(system['atom_numbs']) + system["cells"] = [np.array(cell)] + natoms = sum(system["atom_numbs"]) coord = [] - for ii in range(8, 8+natoms) : - tmpv = [float(jj) for jj in lines[ii].split()[:3]] - if cartesian : + for ii in range(8, 8 + natoms): + tmp = lines[ii].split() + tmpv = [float(jj) for jj in tmp[:3]] + if cartesian: tmpv = np.array(tmpv) * scale - else : - tmpv = np.matmul(np.array(tmpv), system['cells'][0]) + else: + tmpv = np.matmul(np.array(tmpv), system["cells"][0]) coord.append(tmpv) - system['coords'] = [np.array(coord)] - system['orig'] = np.zeros(3) + if selective_dynamics: + if len(tmp) == 6: + move_flags.append(list(map(move_flag_mapper, tmp[3:]))) + else: + raise RuntimeError( + f"Invalid move flags, should be 6 columns, got {tmp}" + ) + + system["coords"] = [np.array(coord)] + system["orig"] = np.zeros(3) atom_types = [] - for idx,ii in enumerate(system['atom_numbs']) : - for jj in range(ii) : + for idx, ii in enumerate(system["atom_numbs"]): + for jj in range(ii): atom_types.append(idx) - system['atom_types'] = np.array(atom_types, dtype = int) - system['cells'] = np.array(system['cells']) - system['coords'] = np.array(system['coords']) + system["atom_types"] = np.array(atom_types, dtype=int) + system["cells"] = np.array(system["cells"]) + system["coords"] = np.array(system["coords"]) + if move_flags: + move_flags = np.array(move_flags, dtype=bool) + move_flags = move_flags.reshape((1, natoms, 3)) + system["move"] = np.array(move_flags, dtype=bool) return system -def to_system_data(lines) : +def to_system_data(lines): # remove the line that has 'selective dynamics' - if lines[7][0] == 'S' or lines[7][0] == 's' : + selective_dynamics = False + if lines[7][0] == "S" or lines[7][0] == "s": + selective_dynamics = True lines.pop(7) - is_cartesian = (lines[7][0] in ['C', 'c', 'K', 'k']) - if not is_cartesian : - if not (lines[7][0] in ['d', 'D']) : - raise RuntimeError('seem not to be a valid POSCAR of vasp 5.x, may be a POSCAR of vasp 4.x?') - return _to_system_data_lower(lines, is_cartesian) + is_cartesian = lines[7][0] in ["C", "c", "K", "k"] + if not is_cartesian: + if lines[7][0] not in ["d", "D"]: + raise RuntimeError( + "seem not to be a valid POSCAR of vasp 5.x, may be a POSCAR of vasp 4.x?" + ) + return _to_system_data_lower(lines, is_cartesian, selective_dynamics) + +def from_system_data(system, f_idx=0, skip_zeros=True): + ret = "" + for ii, name in zip(system["atom_numbs"], system["atom_names"]): + if ii == 0: + continue + ret += "%s%d " % (name, ii) # noqa: UP031 + ret += "\n" + ret += "1.0\n" + for ii in system["cells"][f_idx]: + for jj in ii: + ret += f"{jj:.16e} " + ret += "\n" + for idx, ii in enumerate(system["atom_names"]): + if system["atom_numbs"][idx] == 0: + continue + ret += f"{ii} " + ret += "\n" + for ii in system["atom_numbs"]: + if ii == 0: + continue + ret += "%d " % ii # noqa: UP031 + ret += "\n" + move = system.get("move", None) + if move is not None and len(move) > 0: + ret += "Selective Dynamics\n" -def from_system_data(system, f_idx = 0, skip_zeros = True) : - ret = '' - for ii,name in zip(system['atom_numbs'], system['atom_names']) : - if ii == 0: continue - ret += '%s%d ' % (name, ii) - ret += '\n' - ret += '1.0\n' - for ii in system['cells'][f_idx] : - for jj in ii : - ret += '%.16e ' % jj - ret += '\n' - for idx,ii in enumerate(system['atom_names']) : - if system['atom_numbs'][idx] == 0: continue - ret += '%s ' % ii - ret += '\n' - for ii in system['atom_numbs'] : - if ii == 0: continue - ret += '%d ' % ii - ret += '\n' # should use Cartesian for VESTA software - ret += 'Cartesian\n' - atype = system['atom_types'] - posis = system['coords'][f_idx] + ret += "Cartesian\n" + atype = system["atom_types"] + posis = system["coords"][f_idx] # atype_idx = [[idx,tt] for idx,tt in enumerate(atype)] # sort_idx = np.argsort(atype, kind = 'mergesort') sort_idx = np.lexsort((np.arange(len(atype)), atype)) atype = atype[sort_idx] posis = posis[sort_idx] + if move is not None and len(move) > 0: + move = move[f_idx][sort_idx] + + if isinstance(move, np.ndarray): + move = move.tolist() + posi_list = [] - for ii in posis : - posi_list.append('%15.10f %15.10f %15.10f' % \ - (ii[0], ii[1], ii[2]) - ) - posi_list.append('') - ret += '\n'.join(posi_list) + for idx in range(len(posis)): + ii_posi = posis[idx] + line = f"{ii_posi[0]:15.10f} {ii_posi[1]:15.10f} {ii_posi[2]:15.10f}" + if move is not None and len(move) > 0: + move_flags = move[idx] + if not isinstance(move_flags, list) or len(move_flags) != 3: + raise RuntimeError( + f"Invalid move flags: {move_flags}, should be a list of 3 bools" + ) + line += " " + " ".join("T" if flag else "F" for flag in move_flags) + + posi_list.append(line) + + posi_list.append("") + ret += "\n".join(posi_list) return ret diff --git a/dpdata/vasp/xml.py b/dpdata/vasp/xml.py index d5e1fb039..1b407c254 100755 --- a/dpdata/vasp/xml.py +++ b/dpdata/vasp/xml.py @@ -1,104 +1,176 @@ #!/usr/bin/env python3 +from __future__ import annotations import xml.etree.ElementTree as ET +from typing import Any + import numpy as np -def check_name(item, name) : - assert (item.attrib['name'] == name), "item attrib '%s' dose not math required '%s'" % (item.attrib['name'], name) -def get_varray(varray) : +def check_name(item, name): + assert item.attrib["name"] == name, ( + "item attrib '{}' dose not math required '{}'".format(item.attrib["name"], name) + ) + + +def get_varray(varray): array = [] - for vv in varray.findall('v') : - array.append([ float(ii) for ii in vv.text.split()]) + for vv in varray.findall("v"): + array.append([float(ii) for ii in vv.text.split()]) return np.array(array) -def analyze_atominfo(atominfo_xml) : - check_name(atominfo_xml.find('array'), 'atoms') + +def analyze_atominfo(atominfo_xml): + check_name(atominfo_xml.find("array"), "atoms") eles = [] types = [] - for ii in atominfo_xml.find('array').find('set') : - eles .append((ii.findall('c')[0].text.strip())) - types.append(int(ii.findall('c')[1].text)) - uniq_ele = [] - for ii in eles : - if not(ii in uniq_ele): - uniq_ele.append(ii) - return uniq_ele, types - -def analyze_calculation(cc) : - structure_xml = cc.find('structure') - check_name(structure_xml.find('crystal').find('varray'), 'basis') - check_name(structure_xml.find('varray'), 'positions') - cell = get_varray(structure_xml.find('crystal').find('varray')) - posi = get_varray(structure_xml.find('varray')) + visited = set() + for ii in atominfo_xml.find("array").find("set"): + atom_type = int(ii.findall("c")[1].text) + if atom_type not in visited: + eles.append(ii.findall("c")[0].text.strip()) + visited.add(atom_type) + types.append(atom_type) + return eles, types + + +def analyze_calculation( + cc: Any, + nelm: int | None, +) -> tuple[np.ndarray, np.ndarray, float, np.ndarray, np.ndarray | None, bool | None]: + """Analyze a calculation block. + + Parameters + ---------- + cc : xml.etree.ElementTree.Element + The xml element for a ion step calculation + nelm : Optional[int] + The number nelm, if it is not None, convergence check is performed. + + Returns + ------- + posi : np.ndarray + The positions + cell : np.ndarray + The cell + ener : float + The energy + force : np.ndarray + The forces + str : Optional[np.ndarray] + The stress + is_converged: Optional[bool] + If the scf calculation is converged. Only return boolean when + nelm is not None. Otherwise return None. + + """ + structure_xml = cc.find("structure") + check_name(structure_xml.find("crystal").find("varray"), "basis") + check_name(structure_xml.find("varray"), "positions") + cell = get_varray(structure_xml.find("crystal").find("varray")) + posi = get_varray(structure_xml.find("varray")) strs = None - for vv in cc.findall('varray') : - if vv.attrib['name'] == 'forces' : - forc = get_varray(vv) - elif vv.attrib['name'] == 'stress' : + is_converged = None + if nelm is not None: + niter = len(cc.findall(".//scstep")) + is_converged = niter < nelm + for vv in cc.findall("varray"): + if vv.attrib["name"] == "forces": + forc = get_varray(vv) + elif vv.attrib["name"] == "stress": strs = get_varray(vv) - for ii in cc.find('energy').findall('i') : - if ii.attrib['name'] == 'e_fr_energy' : + for ii in cc.find("energy").findall("i"): + if ii.attrib["name"] == "e_fr_energy": ener = float(ii.text) - # print(ener) - # return 'a' - return posi, cell, ener, forc, strs + return posi, cell, ener, forc, strs, is_converged -def formulate_config(eles, types, posi, cell, ener, forc, strs_) : + +def formulate_config(eles, types, posi, cell, ener, forc, strs_): strs = strs_ / 1602 natoms = len(types) - ntypes = len(eles) + ntypes = len(eles) ret = "" - ret += "#N %d %d\n" % (natoms, ntypes-1) + ret += "#N %d %d\n" % (natoms, ntypes - 1) # noqa: UP031 ret += "#C " - for ii in eles : - ret += ' ' + ii - ret += '\n' + for ii in eles: + ret += " " + ii + ret += "\n" ret += "##\n" - ret += '#X %13.8f %13.8f %13.8f\n' % (cell[0][0], cell[0][1], cell[0][2]) - ret += '#Y %13.8f %13.8f %13.8f\n' % (cell[1][0], cell[1][1], cell[1][2]) - ret += '#Z %13.8f %13.8f %13.8f\n' % (cell[2][0], cell[2][1], cell[2][2]) + ret += f"#X {cell[0][0]:13.8f} {cell[0][1]:13.8f} {cell[0][2]:13.8f}\n" + ret += f"#Y {cell[1][0]:13.8f} {cell[1][1]:13.8f} {cell[1][2]:13.8f}\n" + ret += f"#Z {cell[2][0]:13.8f} {cell[2][1]:13.8f} {cell[2][2]:13.8f}\n" ret += "#W 1.0\n" ret += "#E %.10f\n" % (ener / natoms) - ret += '#S %.9e %.9e %.9e %.9e %.9e %.9e\n' % \ - (strs[0][0], strs[1][1], strs[2][2], strs[0][1], strs[1][2], strs[0][2]) - ret += '#F\n' - for ii in range(natoms) : + ret += f"#S {strs[0][0]:.9e} {strs[1][1]:.9e} {strs[2][2]:.9e} {strs[0][1]:.9e} {strs[1][2]:.9e} {strs[0][2]:.9e}\n" + ret += "#F\n" + for ii in range(natoms): sp = np.matmul(cell.T, posi[ii]) - ret += '%d' % (types[ii]-1) - ret += ' %12.6f %12.6f %12.6f' % (sp[0], sp[1], sp[2]) - ret += ' %12.6f %12.6f %12.6f' % (forc[ii][0], forc[ii][1], forc[ii][2]) - ret += '\n' + ret += "%d" % (types[ii] - 1) # noqa: UP031 + ret += f" {sp[0]:12.6f} {sp[1]:12.6f} {sp[2]:12.6f}" + ret += f" {forc[ii][0]:12.6f} {forc[ii][1]:12.6f} {forc[ii][2]:12.6f}" + ret += "\n" return ret -def analyze (fname, type_idx_zero = False, begin = 0, step = 1) : - """ - can deal with broken xml file - """ + +def analyze(fname, type_idx_zero=False, begin=0, step=1, convergence_check=True): + """Deal with broken xml file.""" all_posi = [] all_cell = [] all_ener = [] all_forc = [] all_strs = [] cc = 0 + if convergence_check: + tree = ET.parse(fname) + root = tree.getroot() + parameters = root.find(".//parameters") + nelm = parameters.find(".//i[@name='NELM']") + # will check convergence + nelm = int(nelm.text) + else: + # not checking convergence + nelm = None try: for event, elem in ET.iterparse(fname): - if elem.tag == 'atominfo' : + if elem.tag == "atominfo": eles, types = analyze_atominfo(elem) - types = np.array(types, dtype = int) - if type_idx_zero : + types = np.array(types, dtype=int) + if type_idx_zero: types = types - 1 - if elem.tag == 'calculation' : - posi, cell, ener, forc, strs = analyze_calculation(elem) - if cc >= begin and (cc - begin) % step == 0 : + if elem.tag == "calculation": + posi, cell, ener, forc, strs, is_converged = analyze_calculation( + elem, nelm + ) + # record when not checking convergence or is_converged + # and the step criteria is satisfied + if ( + (nelm is None or is_converged) + and cc >= begin + and (cc - begin) % step == 0 + ): all_posi.append(posi) all_cell.append(cell) all_ener.append(ener) all_forc.append(forc) - if strs is not None : - all_strs.append(strs) + if strs is not None: + all_strs.append(strs) cc += 1 except ET.ParseError: - return eles, types, np.array(all_cell), np.array(all_posi), np.array(all_ener), np.array(all_forc), np.array(all_strs) - return eles, types, np.array(all_cell), np.array(all_posi), np.array(all_ener), np.array(all_forc), np.array(all_strs) - + return ( + eles, + types, + np.array(all_cell), + np.array(all_posi), + np.array(all_ener), + np.array(all_forc), + np.array(all_strs), + ) + return ( + eles, + types, + np.array(all_cell), + np.array(all_posi), + np.array(all_ener), + np.array(all_forc), + np.array(all_strs), + ) diff --git a/dpdata/xyz/__init__.py b/dpdata/xyz/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/dpdata/xyz/quip_gap_xyz.py b/dpdata/xyz/quip_gap_xyz.py index 54e74376d..71e976de6 100644 --- a/dpdata/xyz/quip_gap_xyz.py +++ b/dpdata/xyz/quip_gap_xyz.py @@ -1,24 +1,33 @@ #!/usr/bin/env python3 -#%% -import numpy as np +# %% +from __future__ import annotations + +import re from collections import OrderedDict -import re -class QuipGapxyzSystems(object): - """ - deal with QuipGapxyzFile - """ + +import numpy as np + +from dpdata.periodic_table import Element + + +class QuipGapxyzSystems: + """deal with QuipGapxyzFile.""" + def __init__(self, file_name): - self.file_object = open(file_name, 'r') + self.file_object = open(file_name) self.block_generator = self.get_block_generator() + def __iter__(self): return self + def __next__(self): return self.handle_single_xyz_frame(next(self.block_generator)) + def __del__(self): self.file_object.close() - + def get_block_generator(self): - p3 = re.compile(r'^\s*(\d+)\s*') + p3 = re.compile(r"^\s*(\d+)\s*") while True: line = self.file_object.readline() if not line: @@ -27,28 +36,41 @@ def get_block_generator(self): atom_num = int(p3.match(line).group(1)) lines = [] lines.append(line) - for ii in range(atom_num+1): + for ii in range(atom_num + 1): lines.append(self.file_object.readline()) if not lines[-1]: - raise RuntimeError("this xyz file may lack of lines, should be {};lines:{}".format(atom_num+2, lines)) + raise RuntimeError( + f"this xyz file may lack of lines, should be {atom_num + 2};lines:{lines}" + ) yield lines - + @staticmethod def handle_single_xyz_frame(lines): - atom_num = int(lines[0].strip('\n').strip()) + atom_num = int(lines[0].strip("\n").strip()) if len(lines) != atom_num + 2: - raise RuntimeError("format error, atom_num=={}, {}!=atom_num+2".format(atom_num, len(lines))) - data_format_line = lines[1].strip('\n').strip()+str(' ') - field_value_pattern= re.compile(r'(?P\S+)=(?P[\'\"]?)(?P.*?)(?P=quote)\s+') - prop_pattern = re.compile(r'(?P\w+?):(?P[a-zA-Z]):(?P\d+)') + raise RuntimeError( + f"format error, atom_num=={atom_num}, {len(lines)}!=atom_num+2" + ) + data_format_line = lines[1].strip("\n").strip() + " " + field_value_pattern = re.compile( + r"(?P\S+)=(?P[\'\"]?)(?P.*?)(?P=quote)\s+" + ) + prop_pattern = re.compile( + r"(?P\w+?):(?P[a-zA-Z]):(?P\d+)" + ) - data_format_list= [kv_dict.groupdict() for kv_dict in field_value_pattern.finditer(data_format_line)] + data_format_list = [ + kv_dict.groupdict() + for kv_dict in field_value_pattern.finditer(data_format_line) + ] field_dict = {} for item in data_format_list: - field_dict[item['key']]=item['value'] + field_dict[item["key"]] = item["value"] - Properties = field_dict['Properties'] - prop_list = [kv_dict.groupdict() for kv_dict in prop_pattern.finditer(Properties)] + Properties = field_dict["Properties"] + prop_list = [ + kv_dict.groupdict() for kv_dict in prop_pattern.finditer(Properties) + ] data_lines = [] for line in lines[2:]: @@ -60,38 +82,58 @@ def handle_single_xyz_frame(lines): coords_array = None Z_array = None force_array = None - virials = None + virials = None for kv_dict in prop_list: - if kv_dict['key'] == 'species': - if kv_dict['datatype'] != 'S': - raise RuntimeError("datatype for species must be 'S' instead of {}".format(kv_dict['datatype'])) - field_length = int(kv_dict['value']) - type_array = data_array[:,used_colomn:used_colomn+field_length].flatten() + if kv_dict["key"] == "species": + if kv_dict["datatype"] != "S": + raise RuntimeError( + "datatype for species must be 'S' instead of {}".format( + kv_dict["datatype"] + ) + ) + field_length = int(kv_dict["value"]) + type_array = data_array[ + :, used_colomn : used_colomn + field_length + ].flatten() used_colomn += field_length continue - elif kv_dict['key'] == 'pos': - if kv_dict['datatype'] != 'R': - raise RuntimeError("datatype for pos must be 'R' instead of {}".format(kv_dict['datatype'])) - field_length = int(kv_dict['value']) - coords_array = data_array[:,used_colomn:used_colomn+field_length] + elif kv_dict["key"] == "pos": + if kv_dict["datatype"] != "R": + raise RuntimeError( + "datatype for pos must be 'R' instead of {}".format( + kv_dict["datatype"] + ) + ) + field_length = int(kv_dict["value"]) + coords_array = data_array[:, used_colomn : used_colomn + field_length] used_colomn += field_length continue - elif kv_dict['key'] == 'Z': - if kv_dict['datatype'] != 'I': - raise RuntimeError("datatype for pos must be 'R' instead of {}".format(kv_dict['datatype'])) - field_length = int(kv_dict['value']) - Z_array = data_array[:,used_colomn:used_colomn+field_length].flatten() + elif kv_dict["key"] == "Z": + if kv_dict["datatype"] != "I": + raise RuntimeError( + "datatype for pos must be 'R' instead of {}".format( + kv_dict["datatype"] + ) + ) + field_length = int(kv_dict["value"]) + Z_array = data_array[ + :, used_colomn : used_colomn + field_length + ].flatten() used_colomn += field_length continue - elif kv_dict['key'] == 'force': - if kv_dict['datatype'] != 'R': - raise RuntimeError("datatype for pos must be 'R' instead of {}".format(kv_dict['datatype'])) - field_length = int(kv_dict['value']) - force_array = data_array[:,used_colomn:used_colomn+field_length] + elif kv_dict["key"] == "force": + if kv_dict["datatype"] != "R": + raise RuntimeError( + "datatype for pos must be 'R' instead of {}".format( + kv_dict["datatype"] + ) + ) + field_length = int(kv_dict["value"]) + force_array = data_array[:, used_colomn : used_colomn + field_length] used_colomn += field_length continue else: - raise RuntimeError("unknown field {}".format(kv_dict['key'])) + raise RuntimeError("unknown field {}".format(kv_dict["key"])) type_num_dict = OrderedDict() atom_type_list = [] @@ -111,23 +153,98 @@ def handle_single_xyz_frame(lines): atom_type_list.append(temp_atom_index) type_num_dict[ii] += 1 type_num_list = [] - for atom_type,atom_num in type_num_dict.items(): - type_num_list.append((atom_type,atom_num)) + for atom_type, atom_num in type_num_dict.items(): + type_num_list.append((atom_type, atom_num)) type_num_array = np.array(type_num_list) - if field_dict.get('virial', None): - virials = np.array([np.array(list(filter(bool,field_dict['virial'].split(' ')))).reshape(3,3)]).astype('float32') + if field_dict.get("virial", None): + virials = np.array( + [ + np.array( + list(filter(bool, field_dict["virial"].split(" "))) + ).reshape(3, 3) + ] + ).astype(np.float64) else: virials = None info_dict = {} - info_dict['atom_names'] = list(type_num_array[:,0]) - info_dict['atom_numbs'] = list(type_num_array[:,1].astype(int)) - info_dict['atom_types'] = np.array(atom_type_list).astype(int) - info_dict['cells'] = np.array([np.array(list(filter(bool,field_dict['Lattice'].split(' ')))).reshape(3,3)]).astype('float32') - info_dict['coords'] = np.array([coords_array]).astype('float32') - info_dict['energies'] = np.array([field_dict['energy']]).astype('float32') - info_dict['forces'] = np.array([force_array]).astype('float32') + info_dict["atom_names"] = list(type_num_array[:, 0]) + info_dict["atom_numbs"] = list(type_num_array[:, 1].astype(int)) + info_dict["atom_types"] = np.array(atom_type_list).astype(int) + info_dict["cells"] = np.array( + [ + np.array(list(filter(bool, field_dict["Lattice"].split(" ")))).reshape( + 3, 3 + ) + ] + ).astype(np.float64) + info_dict["coords"] = np.array([coords_array]).astype(np.float64) + info_dict["energies"] = np.array([field_dict["energy"]]).astype(np.float64) + info_dict["forces"] = np.array([force_array]).astype(np.float64) if virials is not None: - info_dict['virials'] = virials - info_dict['orig'] = [0,0,0] + info_dict["virials"] = virials + info_dict["orig"] = np.zeros(3) return info_dict + + +def format_single_frame(data, frame_idx): + """Format a single frame of system data into QUIP/GAP XYZ format lines. + + Parameters + ---------- + data : dict + system data + frame_idx : int + frame index + + Returns + ------- + list[str] + lines for the frame + """ + # Number of atoms + natoms = len(data["atom_types"]) + + # Build header line with metadata + header_parts = [] + + # Energy + energy = data["energies"][frame_idx] + header_parts.append(f"energy={energy:.12e}") + + # Virial (if present) + if "virials" in data: + virial = data["virials"][frame_idx] + virial_str = " ".join(f"{v:.12e}" for v in virial.flatten()) + header_parts.append(f'virial="{virial_str}"') + + # Lattice + cell = data["cells"][frame_idx] + lattice_str = " ".join(f"{c:.12e}" for c in cell.flatten()) + header_parts.append(f'Lattice="{lattice_str}"') + + # Properties + header_parts.append("Properties=species:S:1:pos:R:3:Z:I:1:force:R:3") + + header_line = " ".join(header_parts) + + # Format atom lines + atom_lines = [] + coords = data["coords"][frame_idx] + forces = data["forces"][frame_idx] + atom_names = np.array(data["atom_names"]) + atom_types = data["atom_types"] + + for i in range(natoms): + atom_type_idx = atom_types[i] + species = atom_names[atom_type_idx] + x, y, z = coords[i] + fx, fy, fz = forces[i] + atomic_number = Element(species).Z + + atom_line = f"{species} {x:.11e} {y:.11e} {z:.11e} {atomic_number} {fx:.11e} {fy:.11e} {fz:.11e}" + atom_lines.append(atom_line) + + # Combine all lines for this frame + frame_lines = [str(natoms), header_line] + atom_lines + return frame_lines diff --git a/dpdata/xyz/xyz.py b/dpdata/xyz/xyz.py new file mode 100644 index 000000000..0c36ac32b --- /dev/null +++ b/dpdata/xyz/xyz.py @@ -0,0 +1,59 @@ +from __future__ import annotations + +import numpy as np + + +def coord_to_xyz(coord: np.ndarray, types: list) -> str: + """Convert coordinates and types to xyz format. + + Parameters + ---------- + coord : np.ndarray + coordinates, Nx3 array + types : list + list of types + + Returns + ------- + str + xyz format string + + Examples + -------- + >>> coord_to_xyz(np.ones((1,3)), ["C"]) + 1 + + C 1.000000 1.000000 1.000000 + """ + buff = [str(len(types)), ""] + for at, cc in zip(types, coord): + buff.append("{} {:.6f} {:.6f} {:.6f}".format(at, *cc)) + return "\n".join(buff) + + +def xyz_to_coord(xyz: str) -> tuple[np.ndarray, list]: + """Convert xyz format to coordinates and types. + + Parameters + ---------- + xyz : str + xyz format string + + Returns + ------- + coords : np.ndarray + coordinates, Nx3 array + types : list + list of types + """ + symbols = [] + coords = [] + for ii, line in enumerate(xyz.split("\n")): + if ii == 0: + natoms = int(line.strip()) + elif 2 <= ii <= 1 + natoms: + # symbol x y z + symbol, x, y, z = line.split() + coords.append((float(x), float(y), float(z))) + symbols.append(symbol) + return np.array(coords), symbols diff --git a/plugin_example/README.md b/plugin_example/README.md new file mode 100644 index 000000000..a506a4e88 --- /dev/null +++ b/plugin_example/README.md @@ -0,0 +1,25 @@ +# An example for plugin + +```sh +pip install . +``` + +```py +import dpdata + +print(dpdata.System(12, fmt="random")) +``` + +The output is + +``` +Data Summary +Unlabeled System +------------------- +Frame Numbers : 12 +Atom Numbers : 20 +Element List : +------------------- +X +20 +``` diff --git a/plugin_example/dpdata_random/__init__.py b/plugin_example/dpdata_random/__init__.py new file mode 100644 index 000000000..cc14faca3 --- /dev/null +++ b/plugin_example/dpdata_random/__init__.py @@ -0,0 +1,34 @@ +from __future__ import annotations + +import numpy as np + +from dpdata.format import Format + + +@Format.register("random") +class RandomFormat(Format): + def from_system(self, N, **kwargs): + return { + "atom_numbs": [20], + "atom_names": ["X"], + "atom_types": [0] * 20, + "cells": np.repeat( + np.diag(np.diag(np.ones((3, 3))))[np.newaxis, ...], N, axis=0 + ) + * 100.0, + "coords": np.random.rand(N, 20, 3) * 100.0, + } + + def from_labeled_system(self, N, **kwargs): + return { + "atom_numbs": [20], + "atom_names": ["X"], + "atom_types": [0] * 20, + "cells": np.repeat( + np.diag(np.diag(np.ones((3, 3))))[np.newaxis, ...], N, axis=0 + ) + * 100.0, + "coords": np.random.rand(N, 20, 3) * 100.0, + "energies": np.random.rand(N) * 100.0, + "forces": np.random.rand(N, 20, 3) * 100.0, + } diff --git a/plugin_example/pyproject.toml b/plugin_example/pyproject.toml new file mode 100644 index 000000000..d8652bd2d --- /dev/null +++ b/plugin_example/pyproject.toml @@ -0,0 +1,16 @@ +[build-system] +requires = ["setuptools>=45"] +build-backend = "setuptools.build_meta" + +[project] +name = "dpdata_random" +version = "0.0.0" +description = "An example for dpdata plugin" +dependencies = [ + 'numpy', + 'dpdata', +] +readme = "README.md" + +[project.entry-points.'dpdata.plugins'] +random = "dpdata_random:RandomFormat" diff --git a/pyproject.toml b/pyproject.toml new file mode 100644 index 000000000..52c47804e --- /dev/null +++ b/pyproject.toml @@ -0,0 +1,135 @@ +[build-system] +requires = ["setuptools>=61", "setuptools_scm[toml]>=7"] +build-backend = "setuptools.build_meta" + +[project] +name = "dpdata" +dynamic = ["version"] +description = "Manipulating data formats of DeePMD-kit, VASP, QE, PWmat, and LAMMPS, etc." +authors = [ + {name = "DeepModeling"}, + {name = "Han Wang", email = "wang_han@iapcm.ac.cn"}, +] +license = {file = "LICENSE"} +classifiers = [ + "Programming Language :: Python :: 3.8", + "Programming Language :: Python :: 3.9", + "Programming Language :: Python :: 3.10", + "Programming Language :: Python :: 3.11", + "License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)", +] +dependencies = [ + 'numpy>=1.14.3', + 'monty', + 'scipy', + 'h5py', + 'wcmatch', + 'importlib_metadata>=1.4; python_version < "3.8"', + 'typing_extensions; python_version < "3.8"', +] +requires-python = ">=3.8" +readme = "README.md" +keywords = ["lammps", "vasp", "deepmd-kit"] + +[project.urls] +Homepage = "https://github.com/deepmodeling/dpdata" +documentation = "https://docs.deepmodeling.com/projects/dpdata" +repository = "https://github.com/deepmodeling/dpdata" + +[project.scripts] +dpdata = "dpdata.cli:dpdata_cli" + +[project.optional-dependencies] +test = [ +] +ase = ['ase'] +amber = [ + 'parmed; python_version >= "3.8"', + 'parmed<4; python_version < "3.8"', +] +pymatgen = ['pymatgen'] +docs = [ + 'sphinx', + 'recommonmark', + 'sphinx-book-theme', + 'numpydoc', + 'myst-parser', + 'deepmodeling-sphinx>=0.3.0', + 'sphinx-argparse<0.5.0', + 'rdkit', + 'jupyterlite-sphinx', + 'jupyterlite-xeus', +] +benchmark = [ + 'pytest', + 'pytest-codspeed', +] + +[tool.setuptools.packages.find] +include = ["dpdata*"] + +[tool.setuptools.package-data] +dpdata = ['*.json'] + +[tool.setuptools_scm] +write_to = "dpdata/_version.py" + +[tool.isort] +profile = "black" + +[tool.ruff.lint] +select = [ + "E", # errors + "F", # pyflakes + "D", # pydocstyle + "UP", # pyupgrade + "I", # isort + "TID253", # banned-module-level-imports + "TCH", # flake8-type-checking +] +ignore = [ + "E501", # line too long + "F841", # local variable is assigned to but never used + "E741", # ambiguous variable name + "E402", # module level import not at top of file + "D413", # missing blank line after last section + "D416", # section name should end with a colon + "D203", # 1 blank line required before class docstring + "D107", # missing docstring in __init__ + "D213", # multi-line docstring summary should start at the second line + "D100", # TODO: missing docstring in public module + "D101", # TODO: missing docstring in public class + "D102", # TODO: missing docstring in public method + "D103", # TODO: missing docstring in public function + "D104", # TODO: missing docstring in public package + "D105", # TODO: missing docstring in magic method + "D205", # 1 blank line required between summary line and description + "D401", # TODO: first line should be in imperative mood + "D404", # TODO: first word of the docstring should not be This +] +ignore-init-module-imports = true + +[tool.ruff.lint.pydocstyle] +convention = "numpy" + +[tool.ruff.lint.flake8-tidy-imports] +banned-module-level-imports = [ + "pymatgen", + "ase", + "openbabel", + "rdkit", + "parmed", + "deepmd", + "h5py", + "wcmatch", + "monty", + "scipy", +] + +[tool.ruff.lint.isort] +required-imports = ["from __future__ import annotations"] + +[tool.pyright] +include = [ + "dpdata/*.py", +] diff --git a/requirements.txt b/requirements.txt deleted file mode 100644 index 2a302c7ec..000000000 --- a/requirements.txt +++ /dev/null @@ -1,3 +0,0 @@ -monty==2.0.4 -pymatgen==2019.7.2 - diff --git a/setup.py b/setup.py deleted file mode 100644 index 8819cda49..000000000 --- a/setup.py +++ /dev/null @@ -1,50 +0,0 @@ -# -*- coding: utf-8 -*- - -from os import path -import setuptools - -readme_file = path.join(path.dirname(path.abspath(__file__)), 'README.md') -try: - from m2r import parse_from_file - readme = parse_from_file(readme_file) -except ImportError: - with open(readme_file) as f: - readme = f.read() - -# install_requires = ['xml'] -install_requires=['numpy>=1.14.3', 'monty', 'scipy'] - -setuptools.setup( - name="dpdata", - use_scm_version={'write_to': 'dpdata/_version.py'}, - setup_requires=['setuptools_scm'], - author="Han Wang", - author_email="wang_han@iapcm.ac.cn", - description="Manipulating data formats of DeePMD-kit, VASP, QE, PWmat, and LAMMPS, etc.", - long_description=readme, - long_description_content_type="text/markdown", - url="https://github.com/deepmodeling/dpdata", - packages=['dpdata', - 'dpdata/vasp', - 'dpdata/lammps', - 'dpdata/md', - 'dpdata/deepmd', - 'dpdata/qe', - 'dpdata/siesta', - 'dpdata/gaussian', - 'dpdata/cp2k', - 'dpdata/xyz', - 'dpdata/pwmat', - 'dpdata/amber', - 'dpdata/fhi_aims', - 'dpdata/gromacs' - ], - package_data={'dpdata':['*.json']}, - classifiers=[ - "Programming Language :: Python :: 3.6", - "License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)", - ], - keywords='lammps vasp deepmd-kit', - install_requires=install_requires, -) - diff --git a/tests/abacus.md.newversion/INPUT b/tests/abacus.md.newversion/INPUT new file mode 100644 index 000000000..a9c6cf46a --- /dev/null +++ b/tests/abacus.md.newversion/INPUT @@ -0,0 +1,37 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix Sn_nve +calculation md +ntype 1 +nbands 160 +symmetry 0 +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB + +#Parameters (2.Iteration) +ecutwfc 30 +scf_thr 1e-5 +scf_nmax 100 + +#Parameters (3.Basis) +basis_type lcao +ks_solver genelpa +gamma_only 1 + +#Parameters (4.Smearing) +smearing_method gaussian +smearing_sigma 0.01 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.3 +chg_extrap second-order + +#Parameters (6.MD) +md_type 0 +md_nstep 10 +md_dt 1 +md_tfirst 300 + +cal_force 1 +cal_stress 1 diff --git a/tests/abacus.md.newversion/OUT.Sn_nve/MD_dump b/tests/abacus.md.newversion/OUT.Sn_nve/MD_dump new file mode 100644 index 000000000..f4e9b4949 --- /dev/null +++ b/tests/abacus.md.newversion/OUT.Sn_nve/MD_dump @@ -0,0 +1,847 @@ +MDSTEP: 0 +LATTICE_CONSTANT: 12.411200939060 Angstrom +LATTICE_VECTORS + 1.000000000000 0.000000000000 0.000000000000 + 0.000000000000 1.000000000000 0.000000000000 + 0.000000000000 0.000000000000 1.000000000000 +VIRIAL (kbar) + 36.689617311068 0.000000000001 -0.000000000000 + 0.000000000001 36.689617311071 -0.000000000000 + -0.000000000000 -0.000000000000 36.689617311111 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Sn 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000 0.001244557166 -0.000346684288 0.000768457739 + 1 Sn 0.000000000000 3.102800034079 3.102800034079 -0.000186795145 -0.000453823858 -0.000453823858 0.000550996187 -0.000886442775 0.001579501983 + 2 Sn 3.102800034079 0.000000000000 3.102800034079 -0.000453823858 -0.000186795144 -0.000453823858 -0.002922142975 0.000775912129 -0.000715177071 + 3 Sn 3.102800034079 3.102800034079 0.000000000000 -0.000453823858 -0.000453823858 -0.000186795145 0.002964440439 -0.003181761103 0.000204927506 + 4 Sn 4.654200051118 1.551400017039 4.654200051118 0.000247406642 0.000665392243 0.000247406641 0.000882606464 0.002202980310 -0.001646060777 + 5 Sn 1.551400017039 1.551400017039 1.551400017039 -0.000416292323 -0.000416292323 -0.000416292323 0.000061186812 -0.000365639216 0.000315604893 + 6 Sn 1.551400017039 4.654200051118 4.654200051118 0.000665392243 0.000247406641 0.000247406641 -0.002031568125 -0.000311415555 -0.000056589921 + 7 Sn 4.654200051118 4.654200051118 1.551400017039 0.000247406641 0.000247406641 0.000665392243 0.001438666644 0.001404889768 -0.002377899235 + 8 Sn 6.205600068158 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 0.002880892346 0.000739478849 -0.000135862984 + 9 Sn 6.205600068158 3.102800034079 3.102800034079 -0.000276007396 0.000626140930 0.000626140930 0.000303454014 -0.000942004493 0.001316841079 + 10 Sn 9.308400102237 0.000000000000 3.102800034079 0.000453823858 0.000186795144 -0.000453823857 -0.000165393395 0.002452229280 -0.000461932507 + 11 Sn 9.308400102237 3.102800034079 0.000000000000 0.000453823858 -0.000453823858 0.000186795145 0.000924274078 -0.001793485931 -0.001457593691 + 12 Sn 10.859800119276 1.551400017039 4.654200051118 0.000032359013 -0.000032359014 -0.000637401958 -0.000312616281 -0.001108488781 -0.001689418051 + 13 Sn 7.757000085197 1.551400017039 1.551400017039 0.000637401958 -0.000032359013 -0.000032359013 0.000436526635 0.001319592960 -0.000574847803 + 14 Sn 7.757000085197 4.654200051118 4.654200051118 -0.000386882321 0.000386882322 0.000386882322 -0.000494728599 -0.000895722869 -0.002635609000 + 15 Sn 10.859800119276 4.654200051118 1.551400017039 0.000032359013 -0.000637401958 -0.000032359013 0.000035195742 -0.000781858348 0.001840960715 + 16 Sn 0.000000000000 6.205600068158 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000163392886 0.003225283751 -0.000069628467 + 17 Sn 0.000000000000 9.308400102237 3.102800034079 0.000186795144 0.000453823858 -0.000453823858 -0.001220187110 0.000006242836 0.000948872534 + 18 Sn 3.102800034079 6.205600068158 3.102800034079 0.000626140931 -0.000276007396 0.000626140930 0.000077446767 0.000402487654 -0.001437884367 + 19 Sn 3.102800034079 9.308400102237 0.000000000000 -0.000453823858 0.000453823858 0.000186795144 0.001057882910 0.002099948454 -0.002147545525 + 20 Sn 4.654200051118 7.757000085197 4.654200051118 0.000386882322 -0.000386882322 0.000386882322 0.000351752949 -0.001161559150 -0.000360936065 + 21 Sn 1.551400017039 7.757000085197 1.551400017039 -0.000032359013 0.000637401958 -0.000032359014 0.001095792391 0.001594954432 -0.000865174172 + 22 Sn 1.551400017039 10.859800119276 4.654200051118 -0.000032359014 0.000032359013 -0.000637401958 -0.000749056918 0.000679216216 -0.001707030600 + 23 Sn 4.654200051118 10.859800119276 1.551400017039 -0.000637401958 0.000032359013 -0.000032359014 0.001579380380 0.000939966847 0.000024744042 + 24 Sn 6.205600068158 6.205600068158 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 0.000191857256 0.001493657612 -0.000289903205 + 25 Sn 6.205600068158 9.308400102237 3.102800034079 0.000276007397 -0.000626140931 0.000626140931 0.000754426054 -0.000419503637 0.001674326256 + 26 Sn 9.308400102237 6.205600068158 3.102800034079 -0.000626140930 0.000276007397 0.000626140931 -0.000003109346 0.001029932818 -0.000262253548 + 27 Sn 9.308400102237 9.308400102237 0.000000000000 0.000453823858 0.000453823858 -0.000186795145 -0.002596963069 0.003017746640 -0.001504041594 + 28 Sn 10.859800119276 7.757000085197 4.654200051118 -0.000665392244 -0.000247406641 0.000247406641 0.000784170295 -0.001992321989 0.001362218456 + 29 Sn 7.757000085197 7.757000085197 1.551400017039 -0.000247406641 -0.000247406641 0.000665392244 -0.001394551390 -0.000265366100 -0.002333922060 + 30 Sn 7.757000085197 10.859800119276 4.654200051118 -0.000247406641 -0.000665392243 0.000247406642 -0.001619889944 -0.000717527616 0.001959703776 + 31 Sn 10.859800119276 10.859800119276 1.551400017039 0.000416292323 0.000416292323 -0.000416292323 -0.003478427367 0.000119966026 0.002249814221 + 32 Sn 0.000000000000 0.000000000000 6.205600068158 -0.000000000001 0.000000000000 0.000000000000 0.001871216518 -0.001272034839 0.001843914137 + 33 Sn 0.000000000000 3.102800034079 9.308400102237 0.000186795145 -0.000453823858 0.000453823858 -0.001428427849 -0.000962261171 -0.001588147045 + 34 Sn 3.102800034079 0.000000000000 9.308400102237 -0.000453823858 0.000186795145 0.000453823858 0.000334570977 -0.002037557240 -0.001162364290 + 35 Sn 3.102800034079 3.102800034079 6.205600068158 0.000626140930 0.000626140930 -0.000276007396 0.000299475278 -0.000354417878 0.000277866693 + 36 Sn 4.654200051118 1.551400017039 10.859800119276 -0.000637401959 -0.000032359013 0.000032359014 -0.001413469224 0.000906521155 -0.001100780019 + 37 Sn 1.551400017039 1.551400017039 7.757000085197 -0.000032359014 -0.000032359014 0.000637401959 -0.000345418335 -0.000827840627 -0.000920682501 + 38 Sn 1.551400017039 4.654200051118 10.859800119276 -0.000032359013 -0.000637401959 0.000032359013 0.000834903679 0.001120336417 -0.000014852509 + 39 Sn 4.654200051118 4.654200051118 7.757000085197 0.000386882322 0.000386882322 -0.000386882321 -0.000059303258 0.001173556453 0.001758437937 + 40 Sn 6.205600068158 0.000000000000 6.205600068158 0.000000000000 -0.000000000000 -0.000000000000 -0.000334456529 -0.001047127191 -0.000360363378 + 41 Sn 6.205600068158 3.102800034079 9.308400102237 0.000276007396 0.000626140930 -0.000626140930 0.001546139546 0.000806526624 0.002121975951 + 42 Sn 9.308400102237 0.000000000000 9.308400102237 0.000453823858 -0.000186795145 0.000453823857 0.000136266689 -0.001638064383 -0.001774031935 + 43 Sn 9.308400102237 3.102800034079 6.205600068158 -0.000626140930 0.000626140930 0.000276007396 -0.000922112051 -0.002861962150 0.000999789837 + 44 Sn 10.859800119276 1.551400017039 10.859800119276 0.000416292323 -0.000416292323 0.000416292323 0.002890375805 -0.001798456081 0.000311538465 + 45 Sn 7.757000085197 1.551400017039 7.757000085197 -0.000247406641 0.000665392243 -0.000247406641 -0.001328082932 0.000445231603 0.002242937653 + 46 Sn 7.757000085197 4.654200051118 10.859800119276 -0.000247406641 0.000247406641 -0.000665392243 -0.000092390835 0.001633212122 0.001865999012 + 47 Sn 10.859800119276 4.654200051118 7.757000085197 -0.000665392243 0.000247406641 -0.000247406641 0.000644079537 0.000264111619 -0.000035442004 + 48 Sn 0.000000000000 6.205600068158 6.205600068158 -0.000000000000 -0.000000000000 -0.000000000000 0.002690337635 0.000110886138 -0.000639896221 + 49 Sn 0.000000000000 9.308400102237 9.308400102237 -0.000186795145 0.000453823858 0.000453823858 0.000111906255 0.001260410659 -0.001975830226 + 50 Sn 3.102800034079 6.205600068158 9.308400102237 0.000626140930 0.000276007396 -0.000626140930 0.000514272157 -0.001735112207 0.001571641645 + 51 Sn 3.102800034079 9.308400102237 6.205600068158 0.000626140931 -0.000626140930 0.000276007396 -0.001942420485 -0.000901037737 -0.001793108257 + 52 Sn 4.654200051118 7.757000085197 10.859800119276 0.000247406641 -0.000247406641 -0.000665392243 -0.001340774180 0.000457898368 -0.001881951752 + 53 Sn 1.551400017039 7.757000085197 7.757000085197 0.000665392243 -0.000247406641 -0.000247406641 0.000567727411 0.000177660711 0.000585341923 + 54 Sn 1.551400017039 10.859800119276 10.859800119276 -0.000416292323 0.000416292323 0.000416292323 -0.002968498697 0.000701527596 0.000371288527 + 55 Sn 4.654200051118 10.859800119276 7.757000085197 0.000247406641 -0.000665392243 -0.000247406641 -0.001270167840 -0.000949060440 0.003477584187 + 56 Sn 6.205600068158 6.205600068158 6.205600068158 0.000000000000 0.000000000000 -0.000000000001 0.000586733881 0.000053369534 -0.000769567802 + 57 Sn 6.205600068158 9.308400102237 9.308400102237 -0.000276007396 -0.000626140930 -0.000626140931 0.000974047175 -0.002324793017 0.001452717512 + 58 Sn 9.308400102237 6.205600068158 9.308400102237 -0.000626140930 -0.000276007396 -0.000626140931 0.000525051287 -0.000571071615 0.002864658238 + 59 Sn 9.308400102237 9.308400102237 6.205600068158 -0.000626140931 -0.000626140930 -0.000276007397 -0.000682993400 -0.000101241033 -0.002963618125 + 60 Sn 10.859800119276 7.757000085197 10.859800119276 0.000032359014 0.000637401959 0.000032359013 0.000456925004 -0.001109667827 0.000044462268 + 61 Sn 7.757000085197 7.757000085197 7.757000085197 -0.000386882321 -0.000386882321 -0.000386882322 -0.001036401475 -0.000928108701 0.002356265620 + 62 Sn 7.757000085197 10.859800119276 10.859800119276 0.000637401959 0.000032359013 0.000032359014 0.001688540621 0.001808205044 -0.000891745877 + 63 Sn 10.859800119276 10.859800119276 7.757000085197 0.000032359013 0.000032359014 0.000637401958 -0.001971130490 0.002165655364 0.002209299781 + + +MDSTEP: 1 +LATTICE_CONSTANT: 12.411200939060 Angstrom +LATTICE_VECTORS + 1.000000000000 0.000000000000 0.000000000000 + 0.000000000000 1.000000000000 0.000000000000 + 0.000000000000 0.000000000000 1.000000000000 +VIRIAL (kbar) + 36.693033785308 -0.081970642054 -0.124871341889 + -0.081970642054 36.692440063129 0.172720644098 + -0.124871341889 0.172720644098 36.692661013403 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Sn 0.001244557166 12.410853452028 0.000768457739 -0.027008422585 -0.011580088805 0.027567658139 0.001243459570 -0.000347154892 0.000769578062 + 1 Sn 0.000550988596 3.101913572861 3.104379517619 -0.008903458892 0.000617316625 -0.018826427441 0.000550626768 -0.000886436131 0.001578718452 + 2 Sn 3.099877872661 0.000775904538 3.102084838565 0.043660741958 -0.002688919447 0.003121338958 -0.002920387087 0.000775795262 -0.000715068666 + 3 Sn 3.105764456075 3.099618254533 0.000204919914 -0.037028276737 0.041199924222 -0.000426752716 0.002962917203 -0.003180105221 0.000204902572 + 4 Sn 4.655082667637 1.553603024390 4.652554000396 -0.020912001849 -0.039275100939 0.017157585733 0.000881766675 0.002201411248 -0.001645353455 + 5 Sn 1.551461186934 1.551034360906 1.551715605015 -0.005164848553 0.015562156693 -0.009182941369 0.000060960000 -0.000365023702 0.000315214790 + 6 Sn 1.549368475956 4.653888645618 4.654143471252 0.043971007815 -0.000328397085 -0.006727324582 -0.002029754144 -0.000311418846 -0.000056853259 + 7 Sn 4.655638727817 4.655604950941 1.549022144846 -0.001380963034 -0.023673416055 0.026496118059 0.001438620578 0.001403937758 -0.002376795417 + 8 Sn 6.208480960504 0.000739478849 12.411064273332 -0.029937550040 0.009917097094 -0.011285069753 0.002879675712 0.000739881871 -0.000136321598 + 9 Sn 6.205903510955 3.101858055032 3.104116900604 -0.007284597218 0.024171408964 -0.044544687314 0.000303146758 -0.000940996744 0.001315056272 + 10 Sn 9.308234727285 0.002452236871 3.102338083129 -0.034124694400 -0.027044354144 0.016398869152 -0.000166761747 0.002451137815 -0.000461284515 + 11 Sn 9.309324394758 3.101006529705 12.409742550216 0.010056911785 0.018954915440 0.006363000577 0.000924701224 -0.001792734064 -0.001457327514 + 12 Sn 10.859487504311 1.550291526944 4.652510607164 0.018380258410 -0.005706204907 0.040547025626 -0.000311868010 -0.001108721990 -0.001687796162 + 13 Sn 7.757436637736 1.552719608684 1.550825167921 0.000149454380 0.001001540492 0.004195544891 0.000436558612 0.001319632346 -0.000574678615 + 14 Sn 7.756505340876 4.653304343972 4.651564457841 0.019662398668 0.002767918407 0.036122163697 -0.000493945260 -0.000895594661 -0.002634125308 + 15 Sn 10.859835316334 4.653418166867 1.553240976440 0.008415269373 0.005298234984 -0.025869277057 0.000035539046 -0.000781668936 0.001839908098 + 16 Sn 12.411036743430 6.208825351909 12.411130507849 0.005269974715 -0.040483672302 0.017740237623 -0.000163178719 0.003223638534 -0.000068907521 + 17 Sn 12.409979956797 9.308406363516 3.103748888170 -0.000999300676 -0.007139294806 -0.014711098883 -0.001220220129 0.000005971145 0.000948256246 + 18 Sn 3.102877506291 6.206002544595 3.101362175158 -0.007098794048 -0.015775644666 0.005401647136 0.000077183724 0.000401835330 -0.001437639404 + 19 Sn 3.103857898546 9.310500069134 12.409052598382 -0.005958238611 0.001518217974 0.013359794974 0.001057622330 0.002100028596 -0.002146995005 + 20 Sn 4.654551819790 7.755838510325 4.653839130776 -0.007248042880 0.006728196537 0.003981960435 0.000351474118 -0.001161301445 -0.000360758520 + 21 Sn 1.552495808115 7.758595065533 1.550534841553 -0.001236567863 0.016669174899 0.002302564503 0.001095740823 0.001595657755 -0.000865081913 + 22 Sn 1.550650958806 10.860479336808 4.652492994615 -0.002226924096 -0.010107012234 0.014480921966 -0.000749148733 0.000678806792 -0.001706468013 + 23 Sn 4.655779405595 10.860740087439 1.551424759767 -0.005174102773 0.002053362133 0.005111528611 0.001579144206 0.000940051609 0.000024950455 + 24 Sn 6.205791925414 6.207093725770 12.410910233111 -0.018397466360 0.003740583936 -0.017852632410 0.000191109601 0.001493809626 -0.000290628719 + 25 Sn 6.206354505428 9.307980573154 3.104474385781 -0.009783861259 -0.002793550322 -0.019433311564 0.000754039664 -0.000419642610 0.001673561951 + 26 Sn 9.308396967445 6.206630012193 3.102537805977 -0.006967863848 -0.002211132898 -0.008555939063 -0.000003417959 0.001029854177 -0.000262575807 + 27 Sn 9.305803157611 9.311417867320 12.409696087130 0.029662971106 -0.034232808441 0.004970933491 -0.002595739151 0.003016373895 -0.001503847172 + 28 Sn 10.860584262531 7.755007753154 4.655562279629 -0.002267601239 0.010088410314 -0.009741815515 0.000784051101 -0.001991922060 0.001361832613 + 29 Sn 7.755605523753 7.756734709044 1.549066122021 0.019257218214 0.021335546547 0.023150128671 -0.001393778849 -0.000264509098 -0.002332954220 + 30 Sn 7.755380185199 10.859082564619 4.656159764949 0.024276967785 0.023963618534 -0.034836638390 -0.001618913406 -0.000716580799 0.001958298103 + 31 Sn 10.856321708827 10.859920102220 1.553649814343 0.027651469701 0.002463204540 -0.023231846458 -0.003477286720 0.000120083046 0.002248853183 + 32 Sn 0.001871216518 12.409928101477 6.207443982295 -0.033700217208 0.007070921014 -0.023717716559 0.001869846973 -0.001271747483 0.001842950271 + 33 Sn 12.409771716058 3.101837754466 9.306811973635 0.028547771771 0.014358614709 0.018847620865 -0.001427260104 -0.000961696093 -0.001587362653 + 34 Sn 3.103134586613 12.409162586667 9.307237756390 -0.027500073840 0.025074527729 0.025952844311 0.000333434957 -0.002036530645 -0.001161291148 + 35 Sn 3.103099534803 3.102445641646 6.205877923635 0.000731109502 0.015740509921 0.001220381523 0.000299530435 -0.000353752753 0.000277905072 + 36 Sn 4.652786555991 1.552306536879 10.858699340572 0.031639845755 -0.038974818347 -0.003236472546 -0.001412209314 0.000904935941 -0.001100910231 + 37 Sn 1.551054597389 1.550572175097 7.756079428600 0.017430281367 0.005625030573 0.014412391757 -0.000344711300 -0.000827613347 -0.000920070892 + 38 Sn 1.552234919403 4.655320361632 10.859785268082 -0.018759847377 -0.038899146860 0.021323812248 0.000834139982 0.001118729690 -0.000013984615 + 39 Sn 4.654140763583 4.655373623294 7.758758507412 0.015929994205 -0.018676716397 -0.019339089027 -0.000058640156 0.001172813172 0.001757636293 + 40 Sn 6.205265611629 12.410153009125 6.205239704780 -0.024175184088 0.014642198242 0.026974426361 -0.000335438986 -0.001046532146 -0.000359267164 + 41 Sn 6.207146218920 3.103606586148 9.310522052743 -0.019377812454 0.012607622901 -0.004300260870 0.001545363267 0.000807064431 0.002121775747 + 42 Sn 9.308536387369 12.409562064342 9.306626088745 -0.001158643102 0.046390407182 0.032032290658 0.000136238045 -0.001636186712 -0.001772711731 + 43 Sn 9.307477964741 3.099938097375 6.206599869211 0.004855356673 0.028952372610 -0.013724614497 -0.000921940179 -0.002860760108 0.000999243298 + 44 Sn 10.862690512000 1.549601544041 10.860111674659 -0.025446888986 -0.007305546935 -0.015119775864 0.002889358586 -0.001798769889 0.000310940929 + 45 Sn 7.755671992211 1.551845275684 7.759243012796 -0.002286450619 -0.018505485807 -0.016274872306 -0.001328185905 0.000444506599 0.002242266203 + 46 Sn 7.756907684308 4.655833273295 10.861666091248 0.009695848938 -0.017013463598 0.002192641639 -0.000092006859 0.001632530766 0.001866061078 + 47 Sn 10.860444171772 4.654464172792 7.756964633139 -0.017522197782 0.002784461106 -0.014946093609 0.000643340410 0.000264234831 -0.000036059453 + 48 Sn 0.002690337635 6.205710954296 6.204960171937 -0.021837140377 -0.003059999526 0.026334585461 0.002689450195 0.000110761783 -0.000638826009 + 49 Sn 0.000111898664 9.309660531339 9.306424290454 -0.019166939531 -0.015932278373 0.018931685945 0.000111119738 0.001259781629 -0.001975042417 + 50 Sn 3.103314331682 6.203864967167 9.309971718436 -0.011493280337 0.022338904452 -0.018970863327 0.000513830527 -0.001734193159 0.001570845242 + 51 Sn 3.100857639039 9.307499039054 6.203806971117 0.024613180264 0.014810046846 0.011041557884 -0.001941394784 -0.000900461317 -0.001792648322 + 52 Sn 4.652859286993 7.757457973511 10.857918140483 0.009774385664 -0.008690300519 0.021467246954 -0.001340366904 0.000457535148 -0.001881106385 + 53 Sn 1.551967771492 7.757177735854 7.757585417066 0.009413819041 -0.007929366510 0.002842615844 0.000568137021 0.000177328414 0.000585447389 + 54 Sn 1.548431501425 10.860501663790 10.860171424721 0.027792789272 -0.004025261209 -0.013509431847 -0.002967386143 0.000701380931 0.000370756435 + 55 Sn 4.652929893333 10.858851031796 7.760477659330 0.020401053596 -0.025782118564 -0.047536947333 -0.001269328706 -0.000950135241 0.003475642277 + 56 Sn 6.206186802039 6.205653437692 6.204830500356 0.000216378567 -0.012545059543 0.009504084953 0.000586742675 0.000052859715 -0.000769181565 + 57 Sn 6.206574104116 9.306075283774 9.309852794303 -0.003140110082 0.032447102011 0.000193345001 0.000973908347 -0.002323499844 0.001452699924 + 58 Sn 9.308925128078 6.205028985326 9.311264735029 -0.001616618642 -0.003109200216 -0.027382088131 0.000524960143 -0.000571209187 0.002863520010 + 59 Sn 9.307717083391 9.308298835758 6.202636438816 0.007192448972 -0.009621080731 0.054220944978 -0.000682726551 -0.000101657471 -0.002961425855 + 60 Sn 10.860257045595 7.755890443274 10.859844582859 -0.007963278546 0.048907703432 -0.000101181281 0.000456602699 -0.001107654362 0.000044459471 + 61 Sn 7.755963668000 7.756071960774 7.759356335095 0.031660886776 0.001895440277 -0.029610991470 -0.001035130529 -0.000928047395 0.002355046535 + 62 Sn 7.758688651722 10.861608325636 10.858908374715 -0.027701799837 -0.009169630780 -0.012010121834 0.001687440750 0.001807833714 -0.000892232641 + 63 Sn 10.857828990102 10.861965775955 7.759209410882 0.011640265496 -0.039417620373 -0.050955215607 -0.001970656125 0.002164054785 0.002207254913 + + +MDSTEP: 2 +LATTICE_CONSTANT: 12.411200939060 Angstrom +LATTICE_VECTORS + 1.000000000000 0.000000000000 0.000000000000 + 0.000000000000 1.000000000000 0.000000000000 + 0.000000000000 0.000000000000 1.000000000000 +VIRIAL (kbar) + 36.703497274463 -0.163514209275 -0.249569995535 + -0.163514209275 36.702505184127 0.345038149165 + -0.249569995535 0.345038149165 36.702002976605 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Sn 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-0.000350856574 0.000778714257 + 1 Sn 0.001650079881 3.100140953520 3.107532551060 -0.026706561011 0.003110685348 -0.053464866706 0.000547741016 -0.000886081881 0.001572907317 + 2 Sn 3.094047704656 0.002326854816 3.100655643213 0.130647722549 -0.007911746709 0.012525258282 -0.002906245850 0.000774942765 -0.000713744519 + 3 Sn 3.111681295070 3.093268241341 0.000614794735 -0.109711227808 0.126261044128 0.002104110224 0.002950968027 -0.003166451169 0.000205075101 + 4 Sn 4.656840972541 1.557996368005 4.649267503231 -0.064970365301 -0.117137240169 0.052201583976 0.000874747739 0.002188768124 -0.001639719555 + 5 Sn 1.551581852044 1.550308270939 1.552343975285 -0.015762884163 0.049301350633 -0.024845933694 0.000059274416 -0.000359695137 0.000312518952 + 6 Sn 1.545319618815 4.653265770227 4.654028143454 0.130221121964 -0.001239548689 -0.019806964951 -0.002015597875 -0.000311493574 -0.000059006083 + 7 Sn 4.658515540844 4.658407104827 1.544275108276 -0.005416063022 -0.069820061559 0.079563732403 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-0.064210627776 -0.009232184446 0.077926373779 0.002682469275 0.000109747094 -0.000630421437 + 49 Sn 0.000329575190 9.312176089848 9.302478632296 -0.055249936275 -0.049150495302 0.053586096640 0.000105090409 0.001254426924 -0.001969207418 + 50 Sn 3.104339126264 6.200402001176 9.313108710120 -0.035319207020 0.066730501917 -0.057015827628 0.000509995792 -0.001726968800 0.001564600331 + 51 Sn 3.096980746882 9.305701667441 6.200224247500 0.070961800636 0.043592969392 0.031561973919 -0.001933613810 -0.000895740586 -0.001789241365 + 52 Sn 4.650180818327 7.758370813754 10.854161233470 0.027511022615 -0.026866254523 0.065749442818 -0.001337380962 0.000454566442 -0.001874001042 + 53 Sn 1.553106299581 7.757530391282 7.758756906696 0.027346815396 -0.023988045576 0.007491502764 0.000571119849 0.000174674405 0.000586231167 + 54 Sn 1.542503564634 10.861903325107 10.860909548667 0.084543571355 -0.014680631617 -0.042703519183 -0.002958244350 0.000699847363 0.000366181091 + 55 Sn 4.650396111590 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0.002345292772 + 62 Sn 7.762056692333 10.865221679100 10.857120998665 -0.084899431275 -0.028236486714 -0.035588592647 0.001678275405 0.001804744892 -0.000896101615 + 63 Sn 10.853890686412 10.866284223650 7.763611253779 0.039058855225 -0.118969968070 -0.157077256796 -0.001966533300 0.002151159979 0.002190275286 + + +MDSTEP: 4 +LATTICE_CONSTANT: 12.411200939060 Angstrom +LATTICE_VECTORS + 1.000000000000 0.000000000000 0.000000000000 + 0.000000000000 1.000000000000 0.000000000000 + 0.000000000000 0.000000000000 1.000000000000 +VIRIAL (kbar) + 36.745374014029 -0.325387792577 -0.498494195308 + -0.325387792577 36.744303922142 0.688575577440 + -0.498494195308 0.688575577440 36.739540426490 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Sn 0.004956385074 12.409804113384 0.003096584638 -0.106785801036 -0.044836828065 0.113374701993 0.001227112308 -0.000354050392 0.000786730421 + 1 Sn 0.002196735567 3.099254998054 3.109103285616 -0.035833072512 0.004863781426 -0.069483154146 0.000545199465 -0.000885757807 0.001567910827 + 2 Sn 3.091146768204 0.003101476056 3.099942407708 0.173706191219 -0.010867891711 0.018217100640 -0.002893877200 0.000774179579 -0.000712495179 + 3 Sn 3.114627804538 3.090106921300 0.000819955345 -0.145668881111 0.169022088551 0.005413481364 0.002940589625 -0.003154451146 0.000205380609 + 4 Sn 4.657713079947 1.560180375785 4.647629905099 -0.088227734402 -0.154702883500 0.070212937612 0.000868521916 0.002177720803 -0.001634744746 + 5 Sn 1.551640485871 1.549950579362 1.552655484522 -0.020767292948 0.067372501271 -0.031962101310 0.000057789864 -0.000354953623 0.000310210328 + 6 Sn 1.543309313001 4.652954226279 4.653968332435 0.172992629776 -0.000867310378 -0.026196677849 -0.002003275559 -0.000311579194 -0.000060875627 + 7 Sn 4.659953349208 4.659800608180 1.541910257133 -0.008812724272 -0.092979294727 0.107182036167 0.001437450223 0.001389724764 -0.002360495368 + 8 Sn 6.217099348014 0.002965892756 12.410647875834 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4.651077108387 1.558743376000 0.033099644195 0.023717008772 -0.098101756804 0.000040625558 -0.000778143554 0.001824741661 + 16 Sn 12.410551089528 6.218468261925 12.410936267014 0.023781096451 -0.161852003057 0.072791372390 -0.000159678977 0.003198955147 -0.000057871033 + 17 Sn 12.406318745853 9.308418886312 3.106584105058 -0.002613931363 -0.032759086824 -0.053136912831 -0.001220691699 0.000001148726 0.000939948813 + 18 Sn 3.103103956521 6.207197271178 3.097053142913 -0.030017019635 -0.061520684998 0.022666084320 0.000072664088 0.000392380801 -0.001434225188 + 19 Sn 3.107026741476 9.316800529139 12.402620973467 -0.022799955521 -0.000032640890 0.054558618707 0.001054118230 0.002100238297 -0.002138742662 + 20 Sn 4.655600955628 7.752359009841 4.652759541402 -0.031341457637 0.024755236863 0.015338291207 0.000346756590 -0.001157449206 -0.000358415511 + 21 Sn 1.555782265058 7.763392963385 1.547941623236 -0.004112538578 0.060972825365 0.013210929441 0.001095093665 0.001605173071 -0.000863231059 + 22 Sn 1.548401841367 10.862508650591 4.647384042753 -0.010147775738 -0.041378933151 0.062163932448 -0.000750657322 0.000672528083 -0.001697141478 + 23 Sn 4.660513280606 10.863561313400 1.551503476729 -0.020537952126 0.005074564234 0.022984705524 0.001576034824 0.000940924238 0.000028384284 + 24 Sn 6.206352283936 6.211577625541 12.410026202646 -0.076233813038 0.013512701473 -0.070149247672 0.000179611896 0.001495957302 -0.000301332907 + 25 Sn 6.208609700585 9.306719369941 3.109481707382 -0.040441950557 -0.014471391280 -0.077381192988 0.000747907280 -0.000421699449 0.001661739395 + 26 Sn 9.308382166927 6.209717754252 3.101744293809 -0.025381441817 -0.011713613090 -0.033211149342 -0.000007379166 0.001028178596 -0.000267687796 + 27 Sn 9.298036378894 9.320442841481 12.405188453323 0.118142430582 -0.141398879032 0.024976842339 -0.002577740182 0.002994984885 -0.001500256889 + 28 Sn 10.862935354107 7.749038789793 4.659641012265 -0.004351550526 0.039056128949 -0.039324774917 0.000783205189 -0.001985925425 0.001355850730 + 29 Sn 7.751437510309 7.755955788494 1.542083533586 0.077498107072 0.084738871700 0.095395599657 -0.001382010635 -0.000251608853 -0.002318566400 + 30 Sn 7.750540354291 10.856949310750 4.662010495030 0.097801487123 0.094590585914 -0.139662787835 -0.001604003686 -0.000702058202 0.001936984590 + 31 Sn 10.845908855437 10.860281747789 1.560380981760 0.109111384060 0.006522843464 -0.086762318996 -0.003460588034 0.000121224110 0.002235408213 + 32 Sn 0.007457690889 12.406117664114 6.212956241192 -0.132384504314 0.026571426233 -0.096245398279 0.001849552926 -0.001267576615 0.001828307391 + 33 Sn 12.405509641791 3.098962923013 9.302062172689 0.113368543291 0.059813600049 0.068161246818 -0.001409923827 -0.000952634454 -0.001576688343 + 34 Sn 3.104115689527 12.403070407525 9.303771330254 -0.112184163604 0.101779929958 0.100074878749 0.000316438831 -0.002021130264 -0.001145961260 + 35 Sn 3.103998241095 3.101395324282 6.206712341311 -0.000548103000 0.062987320362 0.003714674234 0.000299550133 -0.000344132477 0.000278515419 + 36 Sn 4.648571744297 1.554994791007 10.855394106975 0.125977105885 -0.152366774973 -0.016363801231 -0.001392947268 0.000881579822 -0.001103233123 + 37 Sn 1.550032396591 1.548093556825 7.753328485996 0.068625528977 0.025881948146 0.051567398724 -0.000334208739 -0.000823824910 -0.000912016585 + 38 Sn 1.554724309167 4.658650330601 10.859757917406 -0.076148470097 -0.148650483402 0.083969198060 0.000822620571 0.001095775380 -0.000001139991 + 39 Sn 4.653975515620 4.658879292780 7.764017708231 0.060756004268 -0.073554240631 -0.080367047540 -0.000049286289 0.001161565923 0.001745505463 + 40 Sn 6.204242546436 12.407023709641 6.204180272289 -0.096697933241 0.060502578330 0.105532123821 -0.000350204751 -0.001037398401 -0.000343107715 + 41 Sn 6.211768663530 3.106036710909 9.316884255150 -0.079850798652 0.052182647923 -0.018294520177 0.001533282827 0.000814956091 0.002119035671 + 42 Sn 9.308944228106 12.404685838423 9.301329676164 -0.006461247683 0.188836140744 0.124910944327 0.000135371991 -0.001607559996 -0.001753591714 + 43 Sn 9.304715966984 3.091375808154 6.209587596784 0.023953635070 0.114954891440 -0.059739754700 -0.000918453334 -0.002843193223 0.000990324366 + 44 Sn 10.871340940907 1.544200725811 10.861033829574 -0.102543578487 -0.023706723622 -0.062498438992 0.002873771520 -0.001802620976 0.000301492010 + 45 Sn 7.751686059581 1.553166202675 7.765958153486 -0.007127566960 -0.072156137437 -0.068809521243 -0.001329335998 0.000433417608 0.002231930462 + 46 Sn 7.756638367650 4.660719284525 10.867265995268 0.038677935181 -0.066595048698 0.010604790209 -0.000086095944 0.001622329436 0.001867640565 + 47 Sn 10.862362538009 4.655258859515 7.756845880138 -0.065902646945 0.011568393560 -0.061249019729 0.000633157445 0.000265966856 -0.000045389825 + 48 Sn 0.010743838940 6.206041085912 6.203061573267 -0.085035042769 -0.012163642760 0.102241656259 0.002676404075 0.000108877588 -0.000623099581 + 49 Sn 0.000432420295 9.313428519343 9.300511602565 -0.072435932087 -0.066332001039 0.069511771189 0.000099901378 0.001249733826 -0.001964204840 + 50 Sn 3.104847686717 6.198677744239 9.314670993383 -0.047418175804 0.088622570301 -0.076983936870 0.000506633424 -0.001720655401 0.001559154710 + 51 Sn 3.095050016891 9.304807698431 6.198436288784 0.094104266150 0.057355787919 0.040592470800 -0.001926905684 -0.000891638126 -0.001786309078 + 52 Sn 4.648844555387 7.758824288377 10.852289904422 0.035171003018 -0.037274468251 0.088398834658 -0.001334833625 0.000451959824 -0.001867736604 + 53 Sn 1.553678530779 7.757704090836 7.759343442310 0.036061081346 -0.032702137060 0.009119112075 0.000573696685 0.000172370571 0.000586906206 + 54 Sn 1.539548756053 10.862602575863 10.861273994328 0.113242846415 -0.020599558820 -0.057649269791 -0.002950206501 0.000698413610 0.000362102850 + 55 Sn 4.649135680962 10.855982645610 7.770871428008 0.079423830692 -0.105046272510 -0.192817328259 -0.001257202920 -0.000966037085 0.003446364670 + 56 Sn 6.207946971665 6.205803287492 6.202529164424 -0.000946433254 -0.050324647475 0.034751937064 0.000586653233 0.000045161614 -0.000763756290 + 57 Sn 6.209493594097 9.299127073932 9.314210947339 -0.012759768597 0.129082927630 -0.000040887424 0.000971925946 -0.002303829616 0.001452769181 + 58 Sn 9.310499236672 6.203313144529 9.319836279347 -0.003258308016 -0.013030684767 -0.110226304010 0.000524339761 -0.000573169671 0.002846761840 + 59 Sn 9.305674370951 9.307987202500 6.193789251328 0.033539455305 -0.038264115445 0.212643869598 -0.000677782274 -0.000107500579 -0.002928811435 + 60 Sn 10.861621454044 7.752600637305 10.859977796361 -0.031240855734 0.189278036363 -0.001618146994 0.000451841903 -0.001078539765 0.000044269586 + 61 Sn 7.752880042773 7.753288819812 7.766400763813 0.124869911244 0.004374406851 -0.120345523037 -0.001015984151 -0.000927242994 0.002336772215 + 62 Sn 7.763731517507 10.867025276488 10.856223450763 -0.114260673354 -0.038384579874 -0.047224379668 0.001670181730 0.001802037476 -0.000899467055 + 63 Sn 10.851925740426 10.868430548804 7.765795145597 0.054652362329 -0.159515494549 -0.211889731949 -0.001962724966 0.002139842598 0.002175280823 + + +MDSTEP: 5 +LATTICE_CONSTANT: 12.411200939060 Angstrom +LATTICE_VECTORS + 1.000000000000 0.000000000000 0.000000000000 + 0.000000000000 1.000000000000 0.000000000000 + 0.000000000000 0.000000000000 1.000000000000 +VIRIAL (kbar) + 36.776386184163 -0.405524262023 -0.622401253168 + -0.405524262023 36.775680550672 0.859414956140 + -0.622401253168 0.859414956140 36.767448199652 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Sn 0.006179157710 12.409448240866 0.003887922497 -0.133200211661 -0.055026936459 0.140154880471 0.001217359507 -0.000358108760 0.000797033619 + 1 Sn 0.002740478811 3.098369437907 3.110668372715 -0.044404382257 0.005767258793 -0.087932151760 0.000541938692 -0.000885325771 0.001561513621 + 2 Sn 3.088259950257 0.003875213974 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0.044323507106 0.000586589122 0.000040571480 -0.000760542740 + 57 Sn 6.210465001498 9.296828490121 9.315663714859 -0.015998378932 0.162001057453 0.001137027696 0.000970757242 -0.002292000243 0.001452813727 + 58 Sn 9.311023444018 6.202739445303 9.322678561696 -0.004418982517 -0.015847631816 -0.136505808731 0.000524027764 -0.000574343258 0.002836734885 + 59 Sn 9.304997951688 9.307878146904 6.190869081536 0.041820425376 -0.047315936760 0.265230954417 -0.000674719721 -0.000110978470 -0.002909391062 + 60 Sn 10.862072026349 7.751529789617 10.860022000187 -0.039134462121 0.236451562006 -0.002797003693 0.000448981918 -0.001061238524 0.000044090158 + 61 Sn 7.751869133215 7.752361754589 7.768732645301 0.155864917522 0.005268522714 -0.148988407177 -0.001004575358 -0.000926851115 0.002325826743 + 62 Sn 7.765397055792 10.868825754051 10.855322064555 -0.142685355954 -0.046763898210 -0.059255903060 0.001659739690 0.001798577123 -0.000903794311 + 63 Sn 10.849965236479 10.870563908845 7.767961815424 0.069310595810 -0.199676208393 -0.264170857138 -0.001957687231 0.002125245392 0.002155934178 + + +MDSTEP: 6 +LATTICE_CONSTANT: 12.411200939060 Angstrom +LATTICE_VECTORS + 1.000000000000 0.000000000000 0.000000000000 + 0.000000000000 1.000000000000 0.000000000000 + 0.000000000000 0.000000000000 1.000000000000 +VIRIAL (kbar) + 36.813687138421 -0.484421416682 -0.744861776631 + -0.484421416682 36.813620507667 1.028195254683 + -0.744861776631 1.028195254683 36.801068581099 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Sn 0.007391104088 12.409087895865 0.004690651876 -0.158908109675 -0.065254636496 0.168698131234 0.001205488506 -0.000362996887 0.000809585108 + 1 Sn 0.003280612952 3.097484346512 3.112226312857 -0.053126186507 0.007363302724 -0.104467735160 0.000537975144 -0.000884792158 0.001553694674 + 2 Sn 3.085390806305 0.004647838028 3.098520681667 0.260718299797 -0.016937548483 0.027437848359 -0.002858548611 0.000771935729 -0.000708856139 + 3 Sn 3.120482416361 3.083828837590 0.001231768890 -0.216779804139 0.252167926845 0.011689929412 0.002911132319 -0.003120253597 0.000206688005 + 4 Sn 4.659434008255 1.564507445268 4.644373280529 -0.133141845460 -0.232268733643 0.106446296285 0.000850581126 0.002146196478 -0.001620407334 + 5 Sn 1.551752287740 1.549252955750 1.553269963770 -0.030976347876 0.101835200734 -0.049117993283 0.000053597118 -0.000341269458 0.000303571722 + 6 Sn 1.539334344291 4.652330832884 4.653841762964 0.257842424290 -0.002039253197 -0.039477869958 -0.001968244937 -0.000311861827 -0.000066233579 + 7 Sn 4.662826599639 4.662563041900 1.537208717690 -0.015365462433 -0.139265347874 0.158833851190 0.001435533911 0.001370827936 -0.002338944994 + 8 Sn 6.222800642740 0.004464442052 12.410354684082 -0.177603173176 0.055950639369 -0.061286249182 0.002837409950 0.000753471492 -0.000151201816 + 9 Sn 6.207401394411 3.097217636810 3.110574684835 -0.037841374795 0.145313283152 -0.266750943375 0.000293792895 -0.000906337468 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-0.000154765243 0.003166244838 -0.000043145248 + 17 Sn 12.403876826038 9.308415278018 3.108454227924 -0.004404925869 -0.048928556126 -0.079399013628 -0.001221300901 -0.000005414132 0.000929106787 + 18 Sn 3.103243831877 6.207970844764 3.094188707662 -0.044730870995 -0.091022881381 0.032579731578 0.000066613310 0.000379993845 -0.001429807182 + 19 Sn 3.109130836728 9.321001111714 12.398353385257 -0.033779225755 0.000663375780 0.081201449237 0.001049530835 0.002100372562 -0.002127762809 + 20 Sn 4.656288747959 7.750048701626 4.652045470059 -0.047156226679 0.037418443693 0.022425367369 0.000340393044 -0.001152344389 -0.000355367820 + 21 Sn 1.557971687826 7.766614477535 1.546217479006 -0.006464888605 0.090243437978 0.019507018875 0.001094233506 0.001617530608 -0.000860657304 + 22 Sn 1.546898674851 10.863846161260 4.644001086207 -0.015082440132 -0.061955779077 0.092891791725 -0.000752709734 0.000664146363 -0.001684566317 + 23 Sn 4.663661658082 10.865444130196 1.551564360182 -0.030457465770 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12.411200939060 Angstrom +LATTICE_VECTORS + 1.000000000000 0.000000000000 0.000000000000 + 0.000000000000 1.000000000000 0.000000000000 + 0.000000000000 0.000000000000 1.000000000000 +VIRIAL (kbar) + 36.857207304333 -0.562702789679 -0.866799621960 + -0.562702789679 36.858076582244 1.196214462023 + -0.866799621960 1.196214462023 36.840439244929 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Sn 0.008590134722 12.408722247092 0.005507092714 -0.185238370709 -0.074587883038 0.193631960651 0.001191502724 -0.000368679953 0.000824309855 + 1 Sn 0.003816429098 3.096599853591 3.113775762063 -0.061740763989 0.007565109713 -0.123483098591 0.000533307061 -0.000884185482 0.001544430972 + 2 Sn 3.082542853035 0.005419085431 3.097812940576 0.304017949985 -0.019997826032 0.030451933810 -0.002835598272 0.000770434711 -0.000706503554 + 3 Sn 3.123384738957 3.080718831855 0.001438931962 -0.250960888397 0.292144519905 0.013913300536 0.002892123787 -0.003098133263 0.000207728496 + 4 Sn 4.660279178625 1.566644202568 4.642757199071 -0.154488265083 -0.272157258964 0.124498669263 0.000838892115 0.002125697091 -0.001611021953 + 5 Sn 1.551804626010 1.548915824776 1.553571539384 -0.036083521955 0.117390246257 -0.059075979608 0.000050871870 -0.000332360346 0.000299174822 + 6 Sn 1.537376577823 4.652018888183 4.653773925043 0.299559980950 -0.004157023113 -0.046194186620 -0.001945592639 -0.000312113638 -0.000069715209 + 7 Sn 4.664261509113 4.663928210226 1.534876227551 -0.017798996384 -0.162078729993 0.181947750374 0.001434186140 0.001358581602 -0.002325095957 + 8 Sn 6.225630835068 0.005220187324 12.410200991652 -0.205506509934 0.064455253074 -0.072091301116 0.002821840741 0.000758364671 -0.000156622151 + 9 Sn 6.207693649469 3.096317204734 3.111815600204 -0.042028666980 0.167152647654 -0.312052498597 0.000290547053 -0.000893639153 0.001228233856 + 10 Sn 9.307088718321 0.017044864674 3.099642053480 -0.232953561752 -0.181571009260 0.111778956155 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10.835575498915 10.860647960293 1.567048484639 0.186169527145 0.007389885498 -0.150955589266 -0.003424458462 0.000122957367 0.002206432650 + 32 Sn 0.012947320921 12.402326414986 6.218398440108 -0.229663852554 0.041965214583 -0.164618773103 0.001805381207 -0.001259155978 0.001796402042 + 33 Sn 12.401330143659 3.096131394965 9.297362591275 0.193384400231 0.099874974496 0.119026755121 -0.001372415415 -0.000933024086 -0.001553875928 + 34 Sn 3.105014961483 12.397052638169 9.300378363721 -0.195156007232 0.178934204877 0.176685676781 0.000278938711 -0.001986865844 -0.001112227482 + 35 Sn 3.104896720267 3.100390742675 6.207549630394 -0.000205874492 0.106171168887 0.007580202936 0.000299443352 -0.000323417183 0.000279844959 + 36 Sn 4.644449353817 1.557571475723 10.852076689402 0.221823629872 -0.265440201012 -0.033205948938 -0.001350585687 0.000830617266 -0.001109220018 + 37 Sn 1.549060533047 1.545633617299 7.750615631691 0.120503318403 0.044608208401 0.091767728762 -0.000311129215 -0.000815162064 -0.000894588122 + 38 Sn 1.557158128298 4.661871484580 10.859791982759 -0.132779421310 -0.256433082200 0.145786874234 0.000797090513 0.001046328274 0.000026923712 + 39 Sn 4.653854887772 4.662331027047 7.769218544294 0.106969692454 -0.129121317236 -0.137530066542 -0.000028855582 0.001136842502 0.001718837218 + 40 Sn 6.203148839401 12.403938524662 6.203198083660 -0.167358389658 0.105256953352 0.183856233591 -0.000382442853 -0.001017149864 -0.000307809148 + 41 Sn 6.216332989030 3.108504492751 9.323233501754 -0.137428423994 0.086651473056 -0.028269340517 0.001506721274 0.000831981244 0.002113259183 + 42 Sn 9.309346686645 12.399947669794 9.296124881681 -0.019866251361 0.331082699597 0.220088345886 0.000132299404 -0.001544134162 -0.001711568367 + 43 Sn 9.301971329253 3.082897168290 6.212532167406 0.042243090877 0.195445341088 -0.101030000730 -0.000910381196 -0.002805198661 0.000970632012 + 44 Sn 10.879916639903 1.538782439665 10.861910559836 -0.176600089734 -0.039542445874 -0.106849816469 0.002839666053 -0.001810326639 0.000280772408 + 45 Sn 7.747694949142 1.554434065706 7.772623580006 -0.011129062494 -0.127290396989 -0.115642688461 -0.001331610032 0.000409116062 0.002209303671 + 46 Sn 7.756397462751 4.665556346948 10.872873687081 0.068481388337 -0.117999399059 0.019012101701 -0.000073039893 0.001599843225 0.001871229902 + 47 Sn 10.864232608063 4.656061819653 7.756682686211 -0.114500399651 0.018430332661 -0.102955085284 0.000611150633 0.000269711728 -0.000065506478 + 48 Sn 0.018735008009 6.206362482471 6.201238099702 -0.148684508987 -0.019140484812 0.180286996059 0.002647890179 0.000105035350 -0.000588711894 + 49 Sn 0.000699753461 9.317148292296 9.294650067425 -0.126169463202 -0.112948400094 0.121571736593 0.000075675253 0.001227769239 -0.001940937711 + 50 Sn 3.106346489134 6.193555247647 9.319314398116 -0.081271940934 0.153377927764 -0.130559452154 0.000490874317 -0.001691125877 0.001533743568 + 51 Sn 3.089311084023 9.302158313236 6.193095425187 0.161056364623 0.098729267754 0.070383736279 -0.001895718610 -0.000872576500 -0.001772811086 + 52 Sn 4.644855744343 7.760163897557 10.846726126727 0.061271100524 -0.060517517427 0.153309783519 -0.001323103955 0.000439910425 -0.001838207450 + 53 Sn 1.555415522420 7.758206818101 7.761108312010 0.060913559633 -0.054181090049 0.016857153825 0.000585531210 0.000161683070 0.000590037201 + 54 Sn 1.530748726710 10.864688500447 10.862334590190 0.197469133731 -0.037333861114 -0.100313361830 -0.002912292864 0.000691356705 0.000342830839 + 55 Sn 4.645399939380 10.853037780423 7.781124726491 0.142486882378 -0.181468099217 -0.332032829566 -0.001230172789 -0.001001032018 0.003382198800 + 56 Sn 6.209706651064 6.205916382064 6.200253605694 -0.000203794534 -0.086851083136 0.062868054444 0.000586492874 0.000028422068 -0.000751918352 + 57 Sn 6.212403689596 9.292273440275 9.318569461756 -0.022555851299 0.226834086213 0.002803745444 0.000967664366 -0.002260414851 0.001453000904 + 58 Sn 9.312070764735 6.201587908264 9.328327556581 -0.006531873095 -0.021785241795 -0.189358205232 0.000523207087 -0.000577435080 0.002810112129 + 59 Sn 9.303656053527 9.307647696651 6.185097549048 0.059126713996 -0.065586197928 0.367696175659 -0.000666475130 -0.000120214268 -0.002857977338 + 60 Sn 10.862962999217 7.749449440325 10.860109633917 -0.054836478478 0.328750418914 -0.005634112874 0.000441352834 -0.001015359832 0.000043428274 + 61 Sn 7.749887776677 7.750508900052 7.773357619443 0.216184138792 0.005757066584 -0.206121755625 -0.000974329865 -0.000925983569 0.002296825555 + 62 Sn 7.768690957613 10.872414541782 10.853503881463 -0.199870008583 -0.063499344873 -0.082699049685 0.001631838202 0.001789530495 -0.000915341488 + 63 Sn 10.846062460392 10.874778616133 7.772226336800 0.101357034084 -0.280106780709 -0.369310751554 -0.001943786520 0.002086193275 0.002104314413 + + +MDSTEP: 8 +LATTICE_CONSTANT: 12.411200939060 Angstrom +LATTICE_VECTORS + 1.000000000000 0.000000000000 0.000000000000 + 0.000000000000 1.000000000000 0.000000000000 + 0.000000000000 0.000000000000 1.000000000000 +VIRIAL (kbar) + 36.906577697330 -0.639320108767 -0.986594523104 + -0.639320108767 36.908642418266 1.361242107510 + -0.986594523104 1.361242107510 36.885144739607 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Sn 0.009774109536 12.408350535959 0.006339271586 -0.210460564391 -0.084154195583 0.221512551564 0.001175421900 -0.000375131078 0.000841180929 + 1 Sn 0.004347227074 3.095715975548 3.115315174800 -0.070491316483 0.008994210841 -0.139676679372 0.000527933277 -0.000883512527 0.001533736411 + 2 Sn 3.079719609760 0.006188707450 3.097107674559 0.346658555990 -0.023541710743 0.036147301856 -0.002809155405 0.000768665306 -0.000703797025 + 3 Sn 3.126266663934 3.077632571065 0.001647225881 -0.285602202431 0.333492715249 0.019058097196 0.002870318378 -0.003072707967 0.000209068421 + 4 Sn 4.661111792485 1.568758839450 4.641151236624 -0.177621829572 -0.309331656563 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7.772632207692 0.136680697749 -0.164851170095 -0.176207334124 -0.000009084119 0.001112970099 0.001693254374 + 40 Sn 6.202354887145 12.401922600435 6.202614380466 -0.213025415348 0.135259685202 0.234165572164 -0.000413365267 -0.000997555080 -0.000273849523 + 41 Sn 6.219322507526 3.110183559385 9.327455045520 -0.175423257325 0.109680197264 -0.035673662996 0.001481253148 0.000848021256 0.002107983678 + 42 Sn 9.309607715609 12.396917122358 9.292740003559 -0.030211973985 0.425702524923 0.282130945863 0.000128309120 -0.001482568015 -0.001670788403 + 43 Sn 9.300157990931 3.077320757572 6.214455790617 0.055241829186 0.247682717913 -0.129151989163 -0.000902428871 -0.002769089181 0.000951848348 + 44 Sn 10.885565257102 1.535155074204 10.862453510147 -0.224699096075 -0.047501920603 -0.135792381139 0.002806996447 -0.001817362288 0.000261001705 + 45 Sn 7.745029815324 1.555230248696 7.777021967896 -0.013331655091 -0.161692828416 -0.147748786000 -0.001333613298 0.000385668846 0.002187779458 + 46 Sn 7.756263268373 4.668735525945 10.876619438793 0.087676382293 -0.151284427215 0.024222493801 -0.000060374419 0.001577983101 0.001874733555 + 47 Sn 10.865435034637 4.656604498646 7.756533765426 -0.145623221518 0.023077890678 -0.129946400414 0.000590011140 0.000273156137 -0.000084511208 + 48 Sn 0.024004958685 6.206569257381 6.200091951150 -0.189633624917 -0.023291159574 0.230073284924 0.002620396365 0.000101570880 -0.000555413391 + 49 Sn 0.000829264874 9.319584162862 9.290789202581 -0.159568179564 -0.143301212728 0.153803722137 0.000052478869 0.001206867818 -0.001918617255 + 50 Sn 3.107314109798 6.190199648109 9.322359107684 -0.103109808222 0.195329343288 -0.166236348846 0.000475858877 -0.001662768796 0.001509516124 + 51 Sn 3.085547595686 9.300430232562 6.189561958862 0.203892761532 0.124221763248 0.088746254175 -0.001866028897 -0.000854468183 -0.001759909004 + 52 Sn 4.642220093077 7.761033139290 10.843076413532 0.076802168143 -0.076255794642 0.196143511221 -0.001311916144 0.000428691719 -0.001809765023 + 53 Sn 1.556597137654 7.758520734091 7.762291267295 0.076831528367 -0.068119892429 0.021162847930 0.000596730915 0.000151666460 0.000593093064 + 54 Sn 1.524958494954 10.866064614644 10.863002756609 0.252640066575 -0.049757649690 -0.128868579901 -0.002875696797 0.000684252601 0.000324175124 + 55 Sn 4.642964425634 10.851004073196 7.787831289887 0.184130904290 -0.232658414451 -0.423983922464 -0.001203648584 -0.001034755534 0.003320627792 + 56 Sn 6.210879592989 6.205958148492 6.198760649739 0.000009221032 -0.110250733580 0.080364203405 0.000586457707 0.000012393421 -0.000740326576 + 57 Sn 6.214335119617 9.287792054055 9.321475851937 -0.028821363623 0.290319805047 0.003157330538 0.000963511031 -0.002218391371 0.001453403646 + 58 Sn 9.313116096968 6.200429225123 9.333914743491 -0.008089866641 -0.027722795312 -0.242141455825 0.000522061830 -0.000581489357 0.002774929720 + 59 Sn 9.302333469738 9.307395816439 6.179445365400 0.076855607767 -0.083905502619 0.466218618570 -0.000655388173 -0.000132410422 -0.002790202453 + 60 Sn 10.863836168136 7.747475758739 10.860195453736 -0.070191891890 0.417673408562 -0.008975672437 0.000431192056 -0.000954708009 0.000042255747 + 61 Sn 7.747976632913 7.748657808221 7.777915357345 0.274195113465 0.004837731301 -0.262828902249 -0.000934456389 -0.000925145624 0.002258607823 + 62 Sn 7.771919774209 10.875982544161 10.851658818388 -0.256951801273 -0.080049068821 -0.105348338471 0.001594658644 0.001777799319 -0.000930642032 + 63 Sn 10.842192802389 10.878902159898 7.776370554586 0.136485772438 -0.360353387256 -0.474668888763 -0.001924443885 0.002034089345 0.002035621720 + + +MDSTEP: 10 +LATTICE_CONSTANT: 12.411200939060 Angstrom +LATTICE_VECTORS + 1.000000000000 0.000000000000 0.000000000000 + 0.000000000000 1.000000000000 0.000000000000 + 0.000000000000 0.000000000000 1.000000000000 +VIRIAL (kbar) + 37.021694130286 -0.788473912978 -1.221131619959 + -0.788473912978 37.027048735563 1.684292473794 + -1.221131619959 1.684292473794 36.989679713591 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Sn 0.012088682946 12.407585863925 0.008059693031 -0.260102638127 -0.102355292658 0.275230298765 0.001137134104 -0.000390280631 0.000881423553 + 1 Sn 0.005390932820 3.093950451413 3.118358495208 -0.088010211962 0.011199581201 -0.172037597767 0.000515060518 -0.000881921985 0.001508268880 + 2 Sn 3.074161078292 0.007721934675 3.095706263894 0.430443777993 -0.031004632848 0.046926272632 -0.002745971112 0.000764258634 -0.000697175593 + 3 Sn 3.131958176847 3.071544569700 0.002068781237 -0.352682606860 0.413988829013 0.029959763827 0.002818468451 -0.003012022113 0.000212929968 + 4 Sn 4.662731925150 1.572909581572 4.637975718129 -0.223306504162 -0.382895819490 0.180557804943 0.000792880604 0.002045686604 -0.001573856923 + 5 Sn 1.551942316104 1.547967420252 1.554444727177 -0.052150705649 0.170719299589 -0.083748284918 0.000040135294 -0.000297305530 0.000281696446 + 6 Sn 1.531662778201 4.651080847449 4.653545863903 0.422172567371 -0.005507148994 -0.064314252280 -0.001857519345 -0.000313345635 -0.000083237834 + 7 Sn 4.668556197942 4.667937441623 1.527975737604 -0.031179400228 -0.227946455955 0.257896843154 0.001428296998 0.001310961008 -0.002271511164 + 8 Sn 6.234011939398 0.007521436542 12.409701852200 -0.290265000250 0.087417761307 -0.097736872326 0.002761369089 0.000776946966 -0.000177438447 + 9 Sn 6.208548353347 3.093704977290 3.115372090864 -0.055980017129 0.236637608836 -0.440507397736 0.000278582561 -0.000844430406 0.001136350749 + 10 Sn 9.306296349422 0.024169900629 3.098400111687 -0.325453419804 -0.253491887989 0.154678777362 -0.000300516041 0.002346675480 -0.000396675650 + 11 Sn 9.317772953734 3.085128110104 12.396715795148 0.093727177156 0.193922214690 0.067188361847 0.000963168358 -0.001714085819 -0.001430108652 + 12 Sn 10.856922420044 1.540254289351 4.637851948585 0.180402845500 -0.036454966493 0.401340094186 -0.000238071857 -0.001125898330 -0.001524556940 + 13 Sn 7.761363819958 1.564618566856 1.545719460419 -0.002926142470 0.018838637420 0.050541170239 0.000435740129 0.001326632088 -0.000554383081 + 14 Sn 7.752316623492 4.645285644900 4.628319645239 0.194177878121 0.037717767679 0.346562344142 -0.000415052243 -0.000882059659 -0.002492573079 + 15 Sn 10.860261436415 4.646459138513 1.569480112994 0.076393022358 0.058011096515 -0.236196566441 0.000067626837 -0.000758280563 0.001742245071 + 16 Sn 12.409646619004 6.237314135889 12.410745837375 0.065827255528 -0.392958905618 0.178379303716 -0.000138223983 0.003063220916 0.000003412520 + 17 Sn 12.398987591307 9.308356433835 3.112107910023 -0.008030882459 -0.079292366332 -0.129954445269 -0.001223534864 -0.000025855944 0.000894644978 + 18 Sn 3.103476043737 6.209420398418 3.088493642670 -0.071185579983 -0.146182137622 0.050607511247 0.000047879192 0.000341424932 -0.001416635483 + 19 Sn 3.113302944338 9.329404162984 12.389904971691 -0.054129856646 0.001995735788 0.132431787155 0.001035278157 0.002101242998 -0.002093320766 + 20 Sn 4.657613391440 7.745469124851 4.650641092753 -0.078620004714 0.061205999659 0.035744505221 0.000320015481 -0.001135987848 -0.000346010385 + 21 Sn 1.562343542287 7.773155381098 1.542789057839 -0.010626446670 0.145630352236 0.031661850797 0.001091437127 0.001656299543 -0.000852816771 + 22 Sn 1.543875811349 10.866454496689 4.637335403527 -0.025559540756 -0.101810507039 0.153729538710 -0.000759362594 0.000637593017 -0.001644570370 + 23 Sn 4.669926217321 10.869218406620 1.551721406076 -0.049588317728 0.011746072681 0.053098414105 0.001559175025 0.000945382930 0.000046757070 + 24 Sn 6.207265358657 6.220581758431 12.408065288342 -0.188445530131 0.029406065110 -0.174419200299 0.000115159857 0.001506818663 -0.000361277350 + 25 Sn 6.213009825562 9.304160426723 3.119283015278 -0.099270917047 -0.033246766778 -0.193086605557 0.000713763706 -0.000432795501 0.001595372158 + 26 Sn 9.308283875087 6.215861571568 3.100065329197 -0.059916527871 -0.030338444541 -0.082114718600 -0.000028366361 0.001018181430 -0.000296218178 + 27 Sn 9.282824941489 9.338107611882 12.396245136834 0.290805053314 -0.348589685561 0.074913426758 -0.002477979382 0.002875586712 -0.001476581873 + 28 Sn 10.867622769027 7.737209142800 4.667690975698 -0.014504314801 0.098212371764 -0.096549619965 0.000778308803 -0.001952161469 0.001322547578 + 29 Sn 7.743314682161 7.754632454890 1.528377303249 0.194837734381 0.214427746598 0.236165423044 -0.001315546464 -0.000178310011 -0.002238221443 + 30 Sn 7.741123442070 10.852940104841 4.673333433583 0.229806634607 0.226398657056 -0.334606689363 -0.001523694625 -0.000622999973 0.001820603971 + 31 Sn 10.825378497478 10.861019399546 1.573606074115 0.261989336921 0.005537690543 -0.209563198850 -0.003369812927 0.000124579528 0.002162352777 + 32 Sn 0.018269333761 12.398565710660 6.223720040624 -0.321721167823 0.054316185597 -0.232510857114 0.001738042321 -0.001247370672 0.001747989169 + 33 Sn 12.397292104176 3.093373213860 9.292749457517 0.270722564671 0.139774649393 0.163312024499 -0.001315789510 -0.000903821540 -0.001519305908 + 34 Sn 3.105771342157 12.391165970826 9.297114360655 -0.278538994973 0.257145569081 0.250211348793 0.000221190321 -0.001933711175 -0.001060102562 + 35 Sn 3.105794953896 3.099464035217 6.208392136451 -0.000589798523 0.149475978140 0.008955039633 0.000299372564 -0.000292268567 0.000281920760 + 36 Sn 4.640488630497 1.559954527807 10.848734753897 0.311762554953 -0.371924326646 -0.053618402330 -0.001285395323 0.000752765672 -0.001119739449 + 37 Sn 1.548176662033 1.543206888737 7.747969433597 0.170121912027 0.067924734694 0.127682117960 -0.000275646744 -0.000801548966 -0.000867724962 + 38 Sn 1.559494563073 4.664905655379 10.859932615610 -0.190698568501 -0.356183623659 0.205436700041 0.000757679161 0.000971476758 0.000069791529 + 39 Sn 4.653812211097 4.665688562381 7.774318301169 0.150166459675 -0.181505918497 -0.197270268102 0.000002573074 0.001098894480 0.001678076603 + 40 Sn 6.201932864729 12.400930542179 6.202350047208 -0.235246244837 0.151222172634 0.257864793450 -0.000431582597 -0.000985912733 -0.000253853882 + 41 Sn 6.220796631642 3.111036037939 9.329561579454 -0.194938993938 0.122913504545 -0.041170089962 0.001466201983 0.000857473640 0.002104860822 + 42 Sn 9.309734796943 12.395451854483 9.291080680686 -0.034211499625 0.473863537308 0.311504046591 0.000125691012 -0.001446010516 -0.001646663648 + 43 Sn 9.299257807035 3.074561733978 6.215402390352 0.062687673167 0.274930632118 -0.144914991978 -0.000897636329 -0.002747850677 0.000940710530 + 44 Sn 10.888363121994 1.533335781483 10.862708993380 -0.249101319190 -0.049535070262 -0.150903328787 0.002787741654 -0.001821305778 0.000249350667 + 45 Sn 7.743695660240 1.555609346500 7.779203742985 -0.014528973773 -0.176833703255 -0.166523274861 -0.001334745527 0.000371911453 0.002175007744 + 46 Sn 7.756206457038 4.670307360992 10.878495156728 0.096257744658 -0.166922524671 0.026573321103 -0.000052899513 0.001565051476 0.001876797849 + 47 Sn 10.866019127789 4.656878592646 7.756443973321 -0.160367267766 0.026770071466 -0.144638751364 0.000577575981 0.000275181910 -0.000095670085 + 48 Sn 0.026617648521 6.206669881730 6.199545887716 -0.209191966341 -0.025485749137 0.252663743289 0.002604188476 0.000099588633 -0.000535795422 + 49 Sn 0.000875259046 9.320785207056 9.288876835761 -0.174332491364 -0.159517765721 0.167426511542 0.000038909466 0.001194561545 -0.001905562768 + 50 Sn 3.107785778391 6.188544817310 9.323861868123 -0.114271942549 0.215997087769 -0.186087959127 0.000467024691 -0.001646052885 0.001495198003 + 51 Sn 3.083689852794 9.299580812632 6.187805656421 0.224885864563 0.135705940748 0.096665974056 -0.001848603746 -0.000843904971 -0.001752374029 + 52 Sn 4.640911298100 7.761458732047 10.841274619593 0.082986635646 -0.086205444356 0.218078030200 -0.001305422480 0.000422089451 -0.001792931458 + 53 Sn 1.557196990929 7.758669632223 7.762885220396 0.084629403374 -0.076370928570 0.022172070741 0.000603292532 0.000145794492 0.000594854153 + 54 Sn 1.522093065207 10.866746845141 10.863321694638 0.279826813820 -0.057080470106 -0.143692897063 -0.002854057855 0.000679910802 0.000313098487 + 55 Sn 4.641768259953 10.849959862648 7.791134687380 0.203969276745 -0.259499706887 -0.471758172643 -0.001187876566 -0.001054756367 0.003284225694 + 56 Sn 6.211466051071 6.205966061429 6.198023589086 -0.000545574279 -0.121586334615 0.087514202585 0.000586435910 0.000002971786 -0.000733504159 + 57 Sn 6.215297459375 9.285585461001 9.322929383893 -0.031524334023 0.320816867185 0.001072377466 0.000961058639 -0.002193555364 0.001453575537 + 58 Sn 9.313637830034 6.199846609138 9.336679832816 -0.007707780956 -0.031324627626 -0.270649421207 0.000521419829 -0.000583888988 0.002754090392 + 59 Sn 9.301681204903 9.307259996178 6.176674109624 0.086733036977 -0.093945032310 0.512732224093 -0.000648740088 -0.000139638097 -0.002750418832 + 60 Sn 10.864264507660 7.746538024575 10.860237344720 -0.077585984098 0.459733763345 -0.010534338599 0.000425186505 -0.000919051025 0.000041462879 + 61 Sn 7.747053319549 7.747732859198 7.780163284054 0.302052128368 0.003002170879 -0.292806623068 -0.000911038255 -0.000924827018 0.002236027330 + 62 Sn 7.773503990579 10.877757090362 10.850723895101 -0.286368720397 -0.089532217570 -0.116378882035 0.001572578621 0.001770907698 -0.000939652813 + 63 Sn 10.840273905154 10.880921604828 7.778386886220 0.156020836517 -0.401077890777 -0.529184310285 -0.001912556698 0.002003145510 0.001994826092 + + diff --git a/tests/abacus.md.newversion/OUT.Sn_nve/running_md.log b/tests/abacus.md.newversion/OUT.Sn_nve/running_md.log new file mode 100644 index 000000000..aabf4a92a --- /dev/null +++ b/tests/abacus.md.newversion/OUT.Sn_nve/running_md.log @@ -0,0 +1,2954 @@ + + ABACUS v3.2 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + + Start Time is Wed Apr 12 12:06:58 2023 + + ------------------------------------------------------------------------------------ + + READING GENERAL INFORMATION + global_out_dir = OUT.Sn_nve/ + global_in_card = INPUT + pseudo_dir = + orbital_dir = + DRANK = 1 + DSIZE = 8 + DCOLOR = 1 + GRANK = 1 + GSIZE = 1 + The esolver type has been set to : ksdft_lcao + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading atom information in unitcell: | + | From the input file and the structure file we know the number of | + | different elments in this unitcell, then we list the detail | + | information for each element, especially the zeta and polar atomic | + | orbital number for each element. The total atom number is counted. | + | We calculate the nearest atom distance for each atom and show the | + | Cartesian and Direct coordinates for each atom. We list the file | + | address for atomic orbitals. The volume and the lattice vectors | + | in real and reciprocal space is also shown. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + READING UNITCELL INFORMATION + ntype = 1 + atom label for species 1 = Sn + lattice constant (Bohr) = 23.4538 + lattice constant (Angstrom) = 12.4112 + + READING ATOM TYPE 1 + atom label = Sn + L=0, number of zeta = 2 + L=1, number of zeta = 2 + L=2, number of zeta = 1 + number of atom for this type = 64 + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + + TOTAL ATOM NUMBER = 64 + + DIRECT COORDINATES + atom x y z mag vx vy vz + taud_Sn1 0 0 0 0 0 0 0 + taud_Sn2 0 0.25 0.25 0 0 0 0 + taud_Sn3 0.25 0 0.25 0 0 0 0 + taud_Sn4 0.25 0.25 0 0 0 0 0 + taud_Sn5 0.375 0.125 0.375 0 0 0 0 + taud_Sn6 0.125 0.125 0.125 0 0 0 0 + taud_Sn7 0.125 0.375 0.375 0 0 0 0 + taud_Sn8 0.375 0.375 0.125 0 0 0 0 + taud_Sn9 0.5 0 0 0 0 0 0 + taud_Sn10 0.5 0.25 0.25 0 0 0 0 + taud_Sn11 0.75 0 0.25 0 0 0 0 + taud_Sn12 0.75 0.25 0 0 0 0 0 + taud_Sn13 0.875 0.125 0.375 0 0 0 0 + taud_Sn14 0.625 0.125 0.125 0 0 0 0 + taud_Sn15 0.625 0.375 0.375 0 0 0 0 + taud_Sn16 0.875 0.375 0.125 0 0 0 0 + taud_Sn17 0 0.5 0 0 0 0 0 + taud_Sn18 0 0.75 0.25 0 0 0 0 + taud_Sn19 0.25 0.5 0.25 0 0 0 0 + taud_Sn20 0.25 0.75 0 0 0 0 0 + taud_Sn21 0.375 0.625 0.375 0 0 0 0 + taud_Sn22 0.125 0.625 0.125 0 0 0 0 + taud_Sn23 0.125 0.875 0.375 0 0 0 0 + taud_Sn24 0.375 0.875 0.125 0 0 0 0 + taud_Sn25 0.5 0.5 0 0 0 0 0 + taud_Sn26 0.5 0.75 0.25 0 0 0 0 + taud_Sn27 0.75 0.5 0.25 0 0 0 0 + taud_Sn28 0.75 0.75 0 0 0 0 0 + taud_Sn29 0.875 0.625 0.375 0 0 0 0 + taud_Sn30 0.625 0.625 0.125 0 0 0 0 + taud_Sn31 0.625 0.875 0.375 0 0 0 0 + taud_Sn32 0.875 0.875 0.125 0 0 0 0 + taud_Sn33 0 0 0.5 0 0 0 0 + taud_Sn34 0 0.25 0.75 0 0 0 0 + taud_Sn35 0.25 0 0.75 0 0 0 0 + taud_Sn36 0.25 0.25 0.5 0 0 0 0 + taud_Sn37 0.375 0.125 0.875 0 0 0 0 + taud_Sn38 0.125 0.125 0.625 0 0 0 0 + taud_Sn39 0.125 0.375 0.875 0 0 0 0 + taud_Sn40 0.375 0.375 0.625 0 0 0 0 + taud_Sn41 0.5 0 0.5 0 0 0 0 + taud_Sn42 0.5 0.25 0.75 0 0 0 0 + taud_Sn43 0.75 0 0.75 0 0 0 0 + taud_Sn44 0.75 0.25 0.5 0 0 0 0 + taud_Sn45 0.875 0.125 0.875 0 0 0 0 + taud_Sn46 0.625 0.125 0.625 0 0 0 0 + taud_Sn47 0.625 0.375 0.875 0 0 0 0 + taud_Sn48 0.875 0.375 0.625 0 0 0 0 + taud_Sn49 0 0.5 0.5 0 0 0 0 + taud_Sn50 0 0.75 0.75 0 0 0 0 + taud_Sn51 0.25 0.5 0.75 0 0 0 0 + taud_Sn52 0.25 0.75 0.5 0 0 0 0 + taud_Sn53 0.375 0.625 0.875 0 0 0 0 + taud_Sn54 0.125 0.625 0.625 0 0 0 0 + taud_Sn55 0.125 0.875 0.875 0 0 0 0 + taud_Sn56 0.375 0.875 0.625 0 0 0 0 + taud_Sn57 0.5 0.5 0.5 0 0 0 0 + taud_Sn58 0.5 0.75 0.75 0 0 0 0 + taud_Sn59 0.75 0.5 0.75 0 0 0 0 + taud_Sn60 0.75 0.75 0.5 0 0 0 0 + taud_Sn61 0.875 0.625 0.875 0 0 0 0 + taud_Sn62 0.625 0.625 0.625 0 0 0 0 + taud_Sn63 0.625 0.875 0.875 0 0 0 0 + taud_Sn64 0.875 0.875 0.625 0 0 0 0 + + + READING ORBITAL FILE NAMES FOR LCAO + orbital file: ../../../tests/PP_ORB/Sn_pz-bhs_8.0au_16Ry_2s2p1d + + Volume (Bohr^3) = 12901.5 + Volume (A^3) = 1911.8 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +1 +0 +0 + +0 +1 +0 + +0 +0 +1 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +1 -0 +0 + +0 +1 -0 + +0 -0 +1 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading pseudopotentials files: | + | The pseudopotential file is in UPF format. The 'NC' indicates that | + | the type of pseudopotential is 'norm conserving'. Functional of | + | exchange and correlation is decided by 4 given parameters in UPF | + | file. We also read in the 'core correction' if there exists. | + | Also we can read the valence electrons number and the maximal | + | angular momentum used in this pseudopotential. We also read in the | + | trail wave function, trail atomic density and local-pseudopotential| + | on logrithmic grid. The non-local pseudopotential projector is also| + | read in if there is any. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is Sn.pz-bhs.UPF + pseudopotential type = NC + exchange-correlation functional = PZ + nonlocal core correction = 0 + valence electrons = 4 + lmax = 1 + number of zeta = 2 + number of projectors = 2 + L of projector = 0 + L of projector = 1 + initial pseudo atomic orbital number = 256 + NLOCAL = 832 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of charge/potential: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane waves | + | is 'npw' in each processor. | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP THE PLANE WAVE BASIS + energy cutoff for charge/potential (unit:Ry) = 120 + [fft grid for charge/potential] = 81, 81, 81 + [fft grid division] = 3, 3, 3 + [big fft grid for charge/potential] = 27, 27, 27 + nbxx = 2916 + nrxx = 78732 + + SETUP PLANE WAVES FOR CHARGE/POTENTIAL + number of plane waves = 286241 + number of sticks = 5249 + + PARALLEL PW FOR CHARGE/POTENTIAL + PROC COLUMNS(POT) PW + 1 656 35780 + 2 656 35780 + 3 656 35780 + 4 656 35780 + 5 656 35780 + 6 656 35780 + 7 656 35780 + 8 657 35781 + --------------- sum ------------------- + 8 5249 286241 + number of |g| = 1379 + max |g| = 1672 + min |g| = 2 + + SETUP THE ELECTRONS NUMBER + electron number of element Sn = 4 + total electron number of element Sn = 256 + AUTOSET number of electrons: = 256 + DONE : SETUP UNITCELL Time : 0.0418966 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup K-points | + | We setup the k-points according to input parameters. | + | The reduced k-points are set according to symmetry operations. | + | We treat the spin as another set of k-points. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP K-POINTS + nspin = 1 + Input type of k points = Monkhorst-Pack(Gamma) + nkstot = 1 + nkstot_ibz = 1 + IBZ DirectX DirectY DirectZ Weight ibz2bz + 1 0 0 0 1 0 + nkstot now = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 1 + + k-point number in this process = 1 + minimum distributed K point number = 1 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0 0 0 2 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 2 + DONE : INIT K-POINTS Time : 0.0422394 (SEC) + + occupied bands = 128 + NLOCAL = 832 + NBANDS = 160 + NBANDS = 160 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup numerical orbitals: | + | This part setup: numerical atomic orbitals, non-local projectors | + | and neutral potential (1D). The atomic orbitals information | + | including the radius, angular momentum and zeta number. | + | The neutral potential is the sum of local part of pseudopotential | + | and potential given by atomic charge, they will cancel out beyond | + | a certain radius cutoff, because the Z/r character. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP ONE DIMENSIONAL ORBITALS/POTENTIAL + delta k (1/Bohr) = 0.01 + delta r (Bohr) = 0.01 + dr_uniform (Bohr) = 0.001 + rmax (Bohr) = 30 + kmesh = 551 + ORBITAL L N nr dr RCUT CHECK_UNIT NEW_UNIT + 1 0 0 801 0.01 8 1 1 + 2 0 1 801 0.01 8 1 1 + 3 1 0 801 0.01 8 1 1 + 4 1 1 801 0.01 8 1 1 + 5 2 0 801 0.01 8 1 1 + SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS + max number of nonlocal projetors among all species is 2 + + SETUP THE TWO-CENTER INTEGRATION TABLES + + Warning_Memory_Consuming allocated: ORB::Jl(x) 75.8 MB + + Warning_Memory_Consuming allocated: ORB::Table_SR&TR 6.12 MB + + SETUP THE DIVISION OF H/S MATRIX + divide the H&S matrix using 2D block algorithms. + nb2d = 32 + trace_loc_row dimension = 832 + trace_loc_col dimension = 832 + nloc = 93184 + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 0 + ------------------------------------------- + searching radius is (Bohr)) = 16 + searching radius unit is (Bohr)) = 23.5 + enter setAlltoallvParameter, nblk = 32 + pnum = 0 + prow = 0 + pcol = 0 + nRow_in_proc = 375 + nCol_in_proc = 209 + pnum = 1 + prow = 0 + pcol = 1 + nRow_in_proc = 375 + nCol_in_proc = 192 + pnum = 2 + prow = 0 + pcol = 2 + nRow_in_proc = 375 + nCol_in_proc = 166 + pnum = 3 + prow = 0 + pcol = 3 + nRow_in_proc = 375 + nCol_in_proc = 161 + pnum = 4 + prow = 1 + pcol = 0 + nRow_in_proc = 353 + nCol_in_proc = 209 + pnum = 5 + prow = 1 + pcol = 1 + nRow_in_proc = 353 + nCol_in_proc = 192 + pnum = 6 + prow = 1 + pcol = 2 + nRow_in_proc = 353 + nCol_in_proc = 166 + pnum = 7 + prow = 1 + pcol = 3 + nRow_in_proc = 353 + nCol_in_proc = 161 +receiver_size is 529984 ; receiver_size of each process is: +78375 72000 62250 60375 73777 67776 58598 56833 +sender_size is 551600 ; sender_size of each process is: +78375 71250 76171 71198 67776 67070 70464 49296 + + Warning_Memory_Consuming allocated: LOC::A2A_receiv 8.09 MB + + Warning_Memory_Consuming allocated: LOC::A2A_sender 16.8 MB + init_chg = atomic + DONE : INIT SCF Time : 0.59487 (SEC) + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.152452681731 + + Energy Rydberg eV + E_KohnSham -453.10499999 -6164.80979216 + E_Harris -453.377426878 -6168.51635012 + E_Fermi +0.392114903854 +5.33499696313 + + LCAO ALGORITHM --------------- ION= 1 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.102038407211 + + Energy Rydberg eV + E_KohnSham -452.900654964 -6162.02953544 + E_Harris -453.113614754 -6164.92700203 + E_Fermi +0.40305013756 +5.4837784505 + + LCAO ALGORITHM --------------- ION= 1 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00629543983797 + + Energy Rydberg eV + E_KohnSham -452.930546805 -6162.4362348 + E_Harris -452.931358532 -6162.44727892 + E_Fermi +0.42608917968 +5.7972406998 + + LCAO ALGORITHM --------------- ION= 1 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000573527015948 + + Energy Rydberg eV + E_KohnSham -452.930641026 -6162.43751675 + E_Harris -452.930647909 -6162.4376104 + E_Fermi +0.425138567478 +5.78430695726 + + LCAO ALGORITHM --------------- ION= 1 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 7.11692581093e-05 + + Energy Rydberg eV + E_KohnSham -452.930642571 -6162.43753777 + E_Harris -452.930642656 -6162.43753892 + E_Fermi +0.425026780909 +5.78278602296 + + LCAO ALGORITHM --------------- ION= 1 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.27962428317e-05 + + Energy Rydberg eV + E_KohnSham -452.930642538 -6162.43753732 + E_Harris -452.930642551 -6162.43753749 + E_Fermi +0.42504144188 +5.7829854957 + + LCAO ALGORITHM --------------- ION= 1 ELEC= 7-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 9.13417171626e-07 + + Energy Rydberg eV + E_KohnSham -452.930642537 -6162.4375373 + E_Harris -452.930642537 -6162.4375373 + E_band +8.13317668897 +110.657545811 + E_one_elec +122.543008927 +1667.28317148 + E_Hartree +32.3361511773 +439.955907401 + E_xc -137.430741137 -1869.84115983 + E_Ewald -470.378864064 -6399.83277004 + E_demet -0.000197440257142 -0.00268631251171 + E_descf +0 +0 + E_exx +0 +0 + E_Fermi +0.425043987577 +5.78302013169 + + charge density convergence is achieved + final etot is -6162.4375373 eV + + Warning_Memory_Consuming allocated: Stress::dSH_GO 8.53125 MB + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Sn1 0 0 0 + Sn2 -0.00018679513 -0.00045382383 -0.00045382383 + Sn3 -0.00045382383 -0.00018679513 -0.00045382383 + Sn4 -0.00045382383 -0.00045382383 -0.00018679513 + Sn5 +0.00024740663 +0.0006653922 +0.00024740663 + Sn6 -0.0004162923 -0.0004162923 -0.0004162923 + Sn7 +0.0006653922 +0.00024740663 +0.00024740663 + Sn8 +0.00024740663 +0.00024740663 +0.0006653922 + Sn9 0 0 0 + Sn10 -0.00027600738 +0.00062614089 +0.00062614089 + Sn11 +0.00045382383 +0.00018679513 -0.00045382383 + Sn12 +0.00045382383 -0.00045382383 +0.00018679513 + Sn13 +3.2359011e-05 -3.2359012e-05 -0.00063740192 + Sn14 +0.00063740192 -3.2359011e-05 -3.2359011e-05 + Sn15 -0.0003868823 +0.0003868823 +0.0003868823 + Sn16 +3.2359011e-05 -0.00063740192 -3.2359011e-05 + Sn17 0 0 0 + Sn18 +0.00018679513 +0.00045382383 -0.00045382383 + Sn19 +0.00062614089 -0.00027600738 +0.00062614089 + Sn20 -0.00045382383 +0.00045382383 +0.00018679513 + Sn21 +0.0003868823 -0.0003868823 +0.0003868823 + Sn22 -3.2359011e-05 +0.00063740192 -3.2359012e-05 + Sn23 -3.2359012e-05 +3.2359011e-05 -0.00063740192 + Sn24 -0.00063740192 +3.2359011e-05 -3.2359011e-05 + Sn25 0 0 0 + Sn26 +0.00027600738 -0.00062614089 +0.00062614089 + Sn27 -0.00062614089 +0.00027600738 +0.00062614089 + Sn28 +0.00045382383 +0.00045382383 -0.00018679513 + Sn29 -0.0006653922 -0.00024740663 +0.00024740663 + Sn30 -0.00024740663 -0.00024740663 +0.0006653922 + Sn31 -0.00024740662 -0.0006653922 +0.00024740663 + Sn32 +0.0004162923 +0.0004162923 -0.0004162923 + Sn33 0 0 0 + Sn34 +0.00018679513 -0.00045382383 +0.00045382383 + Sn35 -0.00045382383 +0.00018679513 +0.00045382383 + Sn36 +0.00062614089 +0.00062614089 -0.00027600738 + Sn37 -0.00063740192 -3.2359011e-05 +3.2359011e-05 + Sn38 -3.2359011e-05 -3.2359011e-05 +0.00063740192 + Sn39 -3.2359011e-05 -0.00063740192 +3.2359011e-05 + Sn40 +0.0003868823 +0.0003868823 -0.0003868823 + Sn41 0 0 0 + Sn42 +0.00027600738 +0.00062614089 -0.00062614089 + Sn43 +0.00045382383 -0.00018679513 +0.00045382383 + Sn44 -0.00062614089 +0.00062614089 +0.00027600738 + Sn45 +0.0004162923 -0.0004162923 +0.0004162923 + Sn46 -0.00024740662 +0.0006653922 -0.00024740663 + Sn47 -0.00024740663 +0.00024740663 -0.0006653922 + Sn48 -0.0006653922 +0.00024740663 -0.00024740663 + Sn49 0 0 0 + Sn50 -0.00018679513 +0.00045382383 +0.00045382383 + Sn51 +0.00062614089 +0.00027600738 -0.00062614089 + Sn52 +0.00062614089 -0.00062614089 +0.00027600738 + Sn53 +0.00024740663 -0.00024740663 -0.0006653922 + Sn54 +0.0006653922 -0.00024740663 -0.00024740663 + Sn55 -0.0004162923 +0.0004162923 +0.0004162923 + Sn56 +0.00024740663 -0.0006653922 -0.00024740662 + Sn57 0 0 0 + Sn58 -0.00027600738 -0.00062614089 -0.00062614089 + Sn59 -0.00062614089 -0.00027600738 -0.00062614089 + Sn60 -0.00062614089 -0.00062614089 -0.00027600738 + Sn61 +3.2359011e-05 +0.00063740192 +3.2359011e-05 + Sn62 -0.0003868823 -0.0003868823 -0.0003868823 + Sn63 +0.00063740192 +3.2359011e-05 +3.2359011e-05 + Sn64 +3.2359011e-05 +3.2359012e-05 +0.00063740192 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +36.689617 +0.000000 -0.000000 + +0.000000 +36.689617 -0.000000 + -0.000000 -0.000000 +36.689617 + TOTAL-PRESSURE: +36.689617 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) Pressure (kbar) + -452.75108 -452.93064 +0.17955843 +300 +38.054528 + ------------------------------------------------------------------------------------------------ +Virtual Pressure is +38.054528 kbar +Virial Term is +36.689617 kbar +Kinetic Term is +1.3649103 kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (kbar) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++37.967985 -0.18772216 -0.017046138 +-0.18772216 +37.965054 -0.27587951 +-0.017046138 -0.27587951 +38.230543 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 1 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +16.01 + searching radius unit is (Bohr)) = +23.45378 + enter setAlltoallvParameter, nblk = +32 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +375 + nCol_in_proc = +209 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +375 + nCol_in_proc = +192 + pnum = +2 + prow = +0 + pcol = +2 + nRow_in_proc = +375 + nCol_in_proc = +166 + pnum = +3 + prow = +0 + pcol = +3 + nRow_in_proc = +375 + nCol_in_proc = +161 + pnum = +4 + prow = +1 + pcol = +0 + nRow_in_proc = +353 + nCol_in_proc = +209 + pnum = +5 + prow = +1 + pcol = +1 + nRow_in_proc = +353 + nCol_in_proc = +192 + pnum = +6 + prow = +1 + pcol = +2 + nRow_in_proc = +353 + nCol_in_proc = +166 + pnum = +7 + prow = +1 + pcol = +3 + nRow_in_proc = +353 + nCol_in_proc = +161 +receiver_size is +529984 ; receiver_size of each process is: ++78375 +72000 +62250 +60375 +73777 +67776 +58598 +56833 +sender_size is +551600 ; sender_size of each process is: ++78375 +71250 +76171 +71198 +67776 +67070 +70464 +49296 + DONE : INIT SCF Time : +9.34325 (SEC) + + + LCAO ALGORITHM --------------- ION=+2 ELEC=+1 -------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is +0.000462825882814 + + Energy Rydberg eV + E_KohnSham -452.93048094 -6162.43533867 + E_Harris -452.930483522 -6162.43537379 + E_Fermi +0.425046222481 +5.78305053912 + + LCAO ALGORITHM --------------- ION= 2 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000304712088044 + + Energy Rydberg eV + E_KohnSham -452.930481236 -6162.43534269 + E_Harris -452.930481737 -6162.43534951 + E_Fermi +0.425046287249 +5.78305142033 + + LCAO ALGORITHM --------------- ION= 2 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 8.70006708824e-05 + + Energy Rydberg eV + E_KohnSham -452.930481385 -6162.43534472 + E_Harris -452.930481786 -6162.43535017 + E_Fermi +0.425046243376 +5.78305082341 + + LCAO ALGORITHM --------------- ION= 2 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 3.07367797439e-05 + + Energy Rydberg eV + E_KohnSham -452.930481507 -6162.43534638 + E_Harris -452.93048167 -6162.4353486 + E_Fermi +0.425046277752 +5.78305129111 + + LCAO ALGORITHM --------------- ION= 2 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.65629490503e-05 + + Energy Rydberg eV + E_KohnSham -452.93048157 -6162.43534724 + E_Harris -452.930481628 -6162.43534802 + E_Fermi +0.425046263421 +5.78305109613 + + LCAO ALGORITHM --------------- ION= 2 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 5.97596009543e-06 + + Energy Rydberg eV + E_KohnSham -452.930481595 -6162.43534757 + E_Harris -452.9304816 -6162.43534764 + E_band +8.13315791966 +110.657290441 + E_one_elec +122.542601986 +1667.27763475 + E_Hartree +32.3363049714 +439.957999877 + E_xc -137.430732326 -1869.84103994 + E_Ewald -470.378458294 -6399.82724926 + E_demet -0.000197931903487 -0.00269300170341 + E_descf +0 +0 + E_exx +0 +0 + E_Fermi +0.425046259101 +5.78305103736 + + charge density convergence is achieved + final etot is -6162.43534757 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Sn1 -0.027008421 -0.011580088 +0.027567656 + Sn2 -0.0089034583 +0.00061731658 -0.018826426 + Sn3 +0.043660739 -0.0026889193 +0.0031213388 + Sn4 -0.037028274 +0.041199922 -0.00042675269 + Sn5 -0.020912 -0.039275098 +0.017157585 + Sn6 -0.0051648482 +0.015562156 -0.0091829408 + Sn7 +0.043971005 -0.00032839706 -0.0067273241 + Sn8 -0.0013809629 -0.023673415 +0.026496116 + Sn9 -0.029937548 +0.0099170965 -0.011285069 + Sn10 -0.0072845967 +0.024171407 -0.044544684 + Sn11 -0.034124692 -0.027044352 +0.016398868 + Sn12 +0.010056911 +0.018954914 +0.0063630002 + Sn13 +0.018380257 -0.0057062045 +0.040547023 + Sn14 +0.00014945437 +0.0010015404 +0.0041955446 + Sn15 +0.019662397 +0.0027679182 +0.036122161 + Sn16 +0.0084152688 +0.0052982346 -0.025869275 + Sn17 +0.0052699744 -0.04048367 +0.017740236 + Sn18 -0.00099930061 -0.0071392943 -0.014711098 + Sn19 -0.0070987936 -0.015775644 +0.0054016468 + Sn20 -0.0059582382 +0.0015182179 +0.013359794 + Sn21 -0.0072480424 +0.0067281961 +0.0039819602 + Sn22 -0.0012365678 +0.016669174 +0.0023025644 + Sn23 -0.002226924 -0.010107012 +0.014480921 + Sn24 -0.0051741024 +0.002053362 +0.0051115283 + Sn25 -0.018397465 +0.0037405837 -0.017852631 + Sn26 -0.0097838606 -0.0027935501 -0.01943331 + Sn27 -0.0069678634 -0.0022111328 -0.0085559385 + Sn28 +0.029662969 -0.034232806 +0.0049709332 + Sn29 -0.0022676011 +0.01008841 -0.0097418149 + Sn30 +0.019257217 +0.021335545 +0.023150127 + Sn31 +0.024276966 +0.023963617 -0.034836636 + Sn32 +0.027651468 +0.0024632044 -0.023231845 + Sn33 -0.033700215 +0.0070709206 -0.023717715 + Sn34 +0.02854777 +0.014358614 +0.01884762 + Sn35 -0.027500072 +0.025074526 +0.025952843 + Sn36 +0.00073110945 +0.015740509 +0.0012203814 + Sn37 +0.031639844 -0.038974816 -0.0032364723 + Sn38 +0.01743028 +0.0056250302 +0.014412391 + Sn39 -0.018759846 -0.038899144 +0.021323811 + Sn40 +0.015929993 -0.018676715 -0.019339088 + Sn41 -0.024175183 +0.014642197 +0.026974425 + Sn42 -0.019377811 +0.012607622 -0.0043002606 + Sn43 -0.001158643 +0.046390404 +0.032032289 + Sn44 +0.0048553564 +0.028952371 -0.013724614 + Sn45 -0.025446887 -0.0073055465 -0.015119775 + Sn46 -0.0022864505 -0.018505485 -0.016274871 + Sn47 +0.0096958483 -0.017013462 +0.0021926415 + Sn48 -0.017522197 +0.0027844609 -0.014946093 + Sn49 -0.021837139 -0.0030599993 +0.026334584 + Sn50 -0.019166938 -0.015932277 +0.018931685 + Sn51 -0.01149328 +0.022338903 -0.018970862 + Sn52 +0.024613179 +0.014810046 +0.011041557 + Sn53 +0.009774385 -0.0086903 +0.021467246 + Sn54 +0.0094138184 -0.007929366 +0.0028426157 + Sn55 +0.027792787 -0.0040252609 -0.013509431 + Sn56 +0.020401052 -0.025782117 -0.047536944 + Sn57 +0.00021637855 -0.012545059 +0.0095040843 + Sn58 -0.0031401099 +0.0324471 +0.00019334499 + Sn59 -0.0016166185 -0.0031092 -0.027382086 + Sn60 +0.0071924485 -0.0096210801 +0.054220941 + Sn61 -0.007963278 +0.0489077 -0.00010118127 + Sn62 +0.031660885 +0.0018954402 -0.02961099 + Sn63 -0.027701798 -0.0091696302 -0.012010121 + Sn64 +0.011640265 -0.039417618 -0.050955212 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +36.693034 -0.081971 -0.124871 + -0.081971 +36.692440 +0.172721 + -0.124871 +0.172721 +36.692661 + TOTAL-PRESSURE: +36.692712 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) Pressure (kbar) + -452.75108 -452.93048 +0.17939809 +299.7321 +38.056403 + ------------------------------------------------------------------------------------------------ +Virtual Pressure is +38.056403 kbar +Virial Term is +36.692712 kbar +Kinetic Term is +1.3636915 kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (kbar) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++37.970247 -0.26952066 -0.14184686 +-0.26952066 +37.966807 -0.1030719 +-0.14184686 -0.1030719 +38.232155 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 2 + ------------------------------------------- + first order charge density extrapolation ! + searching radius is (Bohr)) = +16.01 + searching radius unit is (Bohr)) = +23.45378 + enter setAlltoallvParameter, nblk = +32 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +375 + nCol_in_proc = +209 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +375 + nCol_in_proc = +192 + pnum = +2 + prow = +0 + pcol = +2 + nRow_in_proc = +375 + nCol_in_proc = +166 + pnum = +3 + prow = +0 + pcol = +3 + nRow_in_proc = +375 + nCol_in_proc = +161 + pnum = +4 + prow = +1 + pcol = +0 + nRow_in_proc = +353 + nCol_in_proc = +209 + pnum = +5 + prow = +1 + pcol = +1 + nRow_in_proc = +353 + nCol_in_proc = +192 + pnum = +6 + prow = +1 + pcol = +2 + nRow_in_proc = +353 + nCol_in_proc = +166 + pnum = +7 + prow = +1 + pcol = +3 + nRow_in_proc = +353 + nCol_in_proc = +161 +receiver_size is +529984 ; receiver_size of each process is: ++78375 +72000 +62250 +60375 +73777 +67776 +58598 +56833 +sender_size is +551600 ; sender_size of each process is: ++78375 +71250 +76171 +71198 +67776 +67070 +70464 +49296 + DONE : INIT SCF Time : +17.437 (SEC) + + + LCAO ALGORITHM --------------- ION=+3 ELEC=+1 -------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is +2.2557982558e-05 + + Energy Rydberg eV + E_KohnSham -452.929999282 -6162.42878537 + E_Harris -452.929999491 -6162.42878821 + E_Fermi +0.425052549676 +5.78313662503 + + LCAO ALGORITHM --------------- ION= 3 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.78528452038e-05 + + Energy Rydberg eV + E_KohnSham -452.929999381 -6162.42878671 + E_Harris -452.92999947 -6162.42878793 + E_Fermi +0.425052419432 +5.78313485296 + + LCAO ALGORITHM --------------- ION= 3 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 3.06430590643e-06 + + Energy Rydberg eV + E_KohnSham -452.929999422 -6162.42878728 + E_Harris -452.929999423 -6162.42878729 + E_band +8.13297586315 +110.654813435 + E_one_elec +122.541369942 +1667.26087193 + E_Hartree +32.3367870395 +439.96455875 + E_xc -137.430713711 -1869.84078668 + E_Ewald -470.377243307 -6399.81071851 + E_demet -0.000199385607513 -0.00271278036137 + E_descf +0 +0 + E_exx +0 +0 + E_Fermi +0.425052368853 +5.7831341648 + + charge density convergence is achieved + final etot is -6162.42878728 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Sn1 -0.053495607 -0.022876841 +0.056683741 + Sn2 -0.017699671 +0.0024944921 -0.035351305 + Sn3 +0.086831636 -0.0051883135 +0.0084682591 + Sn4 -0.07364622 +0.084261329 +0.0012840253 + Sn5 -0.043415876 -0.077347749 +0.034636771 + Sn6 -0.010274622 +0.033127935 -0.016153647 + Sn7 +0.087074756 -0.00013543169 -0.013219999 + Sn8 -0.0038864841 -0.046722313 +0.054143871 + Sn9 -0.059950671 +0.019688451 -0.02119149 + Sn10 -0.014139635 +0.049335413 -0.088501036 + Sn11 -0.067848778 -0.053532854 +0.033930519 + Sn12 +0.020014974 +0.0396297 +0.014078258 + Sn13 +0.037781998 -0.0095900582 +0.08175897 + Sn14 -3.1183471e-05 +0.0034002902 +0.010527435 + Sn15 +0.039430632 +0.0059757576 +0.071896554 + Sn16 +0.017140432 +0.011763983 -0.049736069 + Sn17 +0.011326798 -0.081316805 +0.036436883 + Sn18 -0.0012794786 -0.016231315 -0.027167973 + Sn19 -0.015061788 -0.031285242 +0.01173555 + Sn20 -0.011839041 +0.00048958791 +0.027548719 + Sn21 -0.015423179 +0.012436145 +0.0079094467 + Sn22 -0.0022760315 +0.031156118 +0.0064752958 + Sn23 -0.0048481199 -0.020768285 +0.030450301 + Sn24 -0.010609588 +0.002926221 +0.011693069 + Sn25 -0.037837191 +0.0069924444 -0.034940428 + Sn26 -0.020174674 -0.0071309986 -0.038225451 + Sn27 -0.012925694 -0.0054283196 -0.01632686 + Sn28 +0.059425765 -0.070405833 +0.011422899 + Sn29 -0.0025634367 +0.019358494 -0.019558101 + Sn30 +0.038622321 +0.042029691 +0.047756937 + Sn31 +0.049225599 +0.047519389 -0.070068361 + Sn32 +0.055301606 +0.0039401221 -0.044106108 + Sn33 -0.066603339 +0.014017857 -0.04838483 + Sn34 +0.057292804 +0.030253106 +0.035074807 + Sn35 -0.055731321 +0.050575021 +0.050136143 + Sn36 +0.00016722332 +0.032001302 +0.0017702712 + Sn37 +0.06277418 -0.076549753 -0.0071601851 + Sn38 +0.034483067 +0.0126474 +0.026329402 + Sn39 -0.037902057 -0.075606547 +0.042296945 + Sn40 +0.030671777 -0.036835833 -0.040249789 + Sn41 -0.048564986 +0.029920575 +0.05297672 + Sn42 -0.039799407 +0.026276905 -0.0095808419 + Sn43 -0.002162354 +0.093642688 +0.062444041 + Sn44 +0.011254635 +0.058351293 -0.029474678 + Sn45 -0.051167336 -0.012637033 -0.031126764 + Sn46 -0.0040434019 -0.036074681 -0.034397231 + Sn47 +0.019399805 -0.03325957 +0.0048482155 + Sn48 -0.033540147 +0.0060781178 -0.030987203 + Sn49 -0.042865439 -0.0063380656 +0.051274675 + Sn50 -0.036973047 -0.033339908 +0.035531671 + Sn51 -0.023774196 +0.044349763 -0.038840535 + Sn52 +0.047945249 +0.028879722 +0.020615534 + Sn53 +0.018094649 -0.018747024 +0.043811815 + Sn54 +0.018318732 -0.016694739 +0.0044761012 + Sn55 +0.056307313 -0.0095152133 -0.028185989 + Sn56 +0.039586459 -0.052315191 -0.096615767 + Sn57 -0.00030766871 -0.025305111 +0.017511484 + Sn58 -0.0063483674 +0.064322737 -0.00041055782 + Sn59 -0.0018759332 -0.0065158568 -0.055506607 + Sn60 +0.016011185 -0.019571958 +0.10716696 + Sn61 -0.015517222 +0.095468213 -0.000400632 + Sn62 +0.063008876 +0.0027133425 -0.060539929 + Sn63 -0.05646466 -0.019300085 -0.023802334 + Sn64 +0.025375375 -0.079456679 -0.10489159 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +36.703497 -0.163514 -0.249570 + -0.163514 +36.702505 +0.345038 + -0.249570 +0.345038 +36.702003 + TOTAL-PRESSURE: +36.702668 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) Pressure (kbar) + -452.75108 -452.93 +0.1789161 +298.92681 +38.062696 + ------------------------------------------------------------------------------------------------ +Virtual Pressure is +38.062696 kbar +Virial Term is +36.702668 kbar +Kinetic Term is +1.3600276 kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (kbar) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++37.977248 -0.35054614 -0.26632338 +-0.35054614 +37.973613 +0.069522552 +-0.26632338 +0.069522552 +38.237227 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 3 + ------------------------------------------- + second order charge density extrapolation ! + alpha = +2.9845034 + beta = -1.9845263 + searching radius is (Bohr)) = +16.01 + searching radius unit is (Bohr)) = +23.45378 + enter setAlltoallvParameter, nblk = +32 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +375 + nCol_in_proc = +209 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +375 + nCol_in_proc = +192 + pnum = +2 + prow = +0 + pcol = +2 + nRow_in_proc = +375 + nCol_in_proc = +166 + pnum = +3 + prow = +0 + pcol = +3 + nRow_in_proc = +375 + nCol_in_proc = +161 + pnum = +4 + prow = +1 + pcol = +0 + nRow_in_proc = +353 + nCol_in_proc = +209 + pnum = +5 + prow = +1 + pcol = +1 + nRow_in_proc = +353 + nCol_in_proc = +192 + pnum = +6 + prow = +1 + pcol = +2 + nRow_in_proc = +353 + nCol_in_proc = +166 + pnum = +7 + prow = +1 + pcol = +3 + nRow_in_proc = +353 + nCol_in_proc = +161 +receiver_size is +529984 ; receiver_size of each process is: ++78375 +72000 +62250 +60375 +73777 +67776 +58598 +56833 +sender_size is +551600 ; sender_size of each process is: ++78375 +71250 +76171 +71198 +67776 +67070 +70464 +49296 + DONE : INIT SCF Time : +23.5582 (SEC) + + + LCAO ALGORITHM --------------- ION=+4 ELEC=+1 -------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is +6.9201703816e-05 + + Energy Rydberg eV + E_KohnSham -452.929197222 -6162.41787278 + E_Harris -452.92919933 -6162.41790147 + E_Fermi +0.425061254242 +5.78325505672 + + LCAO ALGORITHM --------------- ION= 4 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 5.65788594879e-05 + + Energy Rydberg eV + E_KohnSham -452.929198225 -6162.41788643 + E_Harris -452.929199135 -6162.41789882 + E_Fermi +0.425061352239 +5.78325639004 + + LCAO ALGORITHM --------------- ION= 4 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 6.02255123171e-06 + + Energy Rydberg eV + E_KohnSham -452.929198644 -6162.41789214 + E_Harris -452.929198649 -6162.4178922 + E_band +8.1324693362 +110.647921783 + E_one_elec +122.539300924 +1667.2327215 + E_Hartree +32.3376309742 +439.97604107 + E_xc -137.430702313 -1869.84063159 + E_Ewald -470.375226456 -6399.78327785 + E_demet -0.00020177330925 -0.00274526671012 + E_descf +0 +0 + E_exx +0 +0 + E_Fermi +0.425061433794 +5.78325749965 + + charge density convergence is achieved + final etot is -6162.41789214 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Sn1 -0.080734841 -0.033753077 +0.083878093 + Sn2 -0.026706559 +0.0031106851 -0.053464863 + Sn3 +0.13064771 -0.0079117462 +0.012525257 + Sn4 -0.10971122 +0.12626104 +0.0021041101 + Sn5 -0.064970361 -0.11713723 +0.052201581 + Sn6 -0.015762883 +0.049301347 -0.024845932 + Sn7 +0.13022111 -0.0012395486 -0.019806964 + Sn8 -0.0054160627 -0.069820057 +0.079563727 + Sn9 -0.089130752 +0.029020765 -0.032137235 + Sn10 -0.020043533 +0.073060573 -0.13388078 + Sn11 -0.10156889 -0.079790623 +0.050146034 + Sn12 +0.029256392 +0.058800241 +0.020413346 + Sn13 +0.055794519 -0.015097494 +0.12272991 + Sn14 +9.3425846e-06 +0.0047976949 +0.014856181 + Sn15 +0.059348701 +0.0086368123 +0.10684151 + Sn16 +0.024683715 +0.017102722 -0.074877768 + Sn17 +0.017206538 -0.12120593 +0.054084078 + Sn18 -0.002715833 -0.023151845 -0.041118029 + Sn19 -0.021987373 -0.046389828 +0.016237183 + Sn20 -0.016894352 +0.0013476743 +0.040024283 + Sn21 -0.023323899 +0.019217931 +0.011257492 + Sn22 -0.0030116807 +0.047094004 +0.0085398267 + Sn23 -0.0075253627 -0.030738463 +0.045975729 + Sn24 -0.014790488 +0.0042461562 +0.016506725 + Sn25 -0.056308496 +0.010804711 -0.052756979 + Sn26 -0.03016184 -0.0095427206 -0.058825398 + Sn27 -0.019636126 -0.0082247139 -0.025684651 + Sn28 +0.088120775 -0.10493672 +0.017776038 + Sn29 -0.0045346142 +0.029848475 -0.029506333 + Sn30 +0.057789537 +0.063650496 +0.069989876 + Sn31 +0.073176022 +0.071881413 -0.10491145 + Sn32 +0.081768258 +0.0056058736 -0.066316196 + Sn33 -0.1000409 +0.020476996 -0.071791419 + Sn34 +0.085044884 +0.04415012 +0.052751494 + Sn35 -0.083537388 +0.075475408 +0.075460355 + Sn36 -1.6382898e-05 +0.046997282 +0.003271575 + Sn37 +0.095406771 -0.11514006 -0.011619235 + Sn38 +0.051706661 +0.018209911 +0.039776389 + Sn39 -0.056372169 -0.11303562 +0.063089616 + Sn40 +0.04606997 -0.055428542 -0.059148082 + Sn41 -0.072668168 +0.044883526 +0.079586818 + Sn42 -0.05921726 +0.038422521 -0.012834134 + Sn43 -0.0046831444 +0.14095113 +0.094326326 + Sn44 +0.017241067 +0.085828189 -0.043526682 + Sn45 -0.076611961 -0.019238456 -0.046318343 + Sn46 -0.0053996861 -0.055027242 -0.050225745 + Sn47 +0.0291379 -0.050447629 +0.008186188 + Sn48 -0.050032936 +0.0080553201 -0.04571091 + Sn49 -0.064210624 -0.0092321838 +0.077926369 + Sn50 -0.055249933 -0.049150492 +0.053586093 + Sn51 -0.035319205 +0.066730498 -0.057015824 + Sn52 +0.070961796 +0.043592967 +0.031561972 + Sn53 +0.027511021 -0.026866253 +0.065749439 + Sn54 +0.027346814 -0.023988044 +0.0074915023 + Sn55 +0.084543566 -0.014680631 -0.042703516 + Sn56 +0.059689986 -0.077917998 -0.14342238 + Sn57 -0.00042773974 -0.037973156 +0.027110048 + Sn58 -0.010092052 +0.096923711 +0.0011864322 + Sn59 -0.0033194335 -0.0095349002 -0.081872339 + Sn60 +0.024454487 -0.028375783 +0.16067019 + Sn61 -0.023454869 +0.14364862 -0.0010759473 + Sn62 +0.094292043 +0.0040486297 -0.08931882 + Sn63 -0.084899426 -0.028236485 -0.03558859 + Sn64 +0.039058853 -0.11896996 -0.15707725 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +36.721260 -0.244908 -0.374493 + -0.244908 +36.720100 +0.517520 + -0.374493 +0.517520 +36.717937 + TOTAL-PRESSURE: +36.719766 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) Pressure (kbar) + -452.75108 -452.9292 +0.17811615 +297.59028 +38.073713 + ------------------------------------------------------------------------------------------------ +Virtual Pressure is +38.073713 kbar +Virial Term is +36.719766 kbar +Kinetic Term is +1.3539468 kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (kbar) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++37.989265 -0.43106741 -0.3908722 +-0.43106741 +37.985787 +0.24246337 +-0.3908722 +0.24246337 +38.246087 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 4 + ------------------------------------------- + second order charge density extrapolation ! + alpha = +2.5003532 + beta = -1.5003397 + searching radius is (Bohr)) = +16.01 + searching radius unit is (Bohr)) = +23.45378 + enter setAlltoallvParameter, nblk = +32 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +375 + nCol_in_proc = +209 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +375 + nCol_in_proc = +192 + pnum = +2 + prow = +0 + pcol = +2 + nRow_in_proc = +375 + nCol_in_proc = +166 + pnum = +3 + prow = +0 + pcol = +3 + nRow_in_proc = +375 + nCol_in_proc = +161 + pnum = +4 + prow = +1 + pcol = +0 + nRow_in_proc = +353 + nCol_in_proc = +209 + pnum = +5 + prow = +1 + pcol = +1 + nRow_in_proc = +353 + nCol_in_proc = +192 + pnum = +6 + prow = +1 + pcol = +2 + nRow_in_proc = +353 + nCol_in_proc = +166 + pnum = +7 + prow = +1 + pcol = +3 + nRow_in_proc = +353 + nCol_in_proc = +161 +receiver_size is +529984 ; receiver_size of each process is: ++78375 +72000 +62250 +60375 +73777 +67776 +58598 +56833 +sender_size is +551600 ; sender_size of each process is: ++78375 +71250 +76171 +71198 +67776 +67070 +70464 +49296 + DONE : INIT SCF Time : +29.7281 (SEC) + + + LCAO ALGORITHM --------------- ION=+5 ELEC=+1 -------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is +5.79685378828e-05 + + Energy Rydberg eV + E_KohnSham -452.928082929 -6162.40271205 + E_Harris -452.928084307 -6162.4027308 + E_Fermi +0.425074220574 +5.78343147272 + + LCAO ALGORITHM --------------- ION= 5 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 4.55361028842e-05 + + Energy Rydberg eV + E_KohnSham -452.928083564 -6162.4027207 + E_Harris -452.928084159 -6162.40272879 + E_Fermi +0.425074362751 +5.78343340713 + + LCAO ALGORITHM --------------- ION= 5 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 6.88461134356e-06 + + Energy Rydberg eV + E_KohnSham -452.92808384 -6162.40272444 + E_Harris -452.928083849 -6162.40272456 + E_band +8.13201358474 +110.641720966 + E_one_elec +122.536446788 +1667.19388899 + E_Hartree +32.3387578886 +439.991373527 + E_xc -137.430663299 -1869.84010078 + E_Ewald -470.372420115 -6399.74509562 + E_demet -0.000205102329306 -0.00279056035163 + E_descf +0 +0 + E_exx +0 +0 + E_Fermi +0.425074320718 +5.78343283524 + + charge density convergence is achieved + final etot is -6162.40272444 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Sn1 -0.10678579 -0.044836825 +0.11337469 + Sn2 -0.03583307 +0.0048637811 -0.06948315 + Sn3 +0.17370618 -0.010867891 +0.018217099 + Sn4 -0.14566887 +0.16902208 +0.005413481 + Sn5 -0.088227729 -0.15470287 +0.070212933 + Sn6 -0.020767292 +0.067372497 -0.031962099 + Sn7 +0.17299262 -0.00086731032 -0.026196676 + Sn8 -0.0088127237 -0.092979289 +0.10718203 + Sn9 -0.11903423 +0.038235408 -0.041411925 + Sn10 -0.026381352 +0.098135869 -0.17782761 + Sn11 -0.13484008 -0.10573163 +0.066772675 + Sn12 +0.039046165 +0.079452369 +0.028328431 + Sn13 +0.075325047 -0.01776648 +0.1636662 + Sn14 -0.00036321077 +0.0072883753 +0.021442976 + Sn15 +0.078970282 +0.012442791 +0.14248279 + Sn16 +0.033099642 +0.023717007 -0.09810175 + Sn17 +0.023781095 -0.16185199 +0.072791368 + Sn18 -0.0026139312 -0.032759085 -0.053136909 + Sn19 -0.030017018 -0.061520681 +0.022666083 + Sn20 -0.022799954 -3.2640888e-05 +0.054558615 + Sn21 -0.031341456 +0.024755235 +0.01533829 + Sn22 -0.0041125383 +0.060972821 +0.013210929 + Sn23 -0.010147775 -0.04137893 +0.062163928 + Sn24 -0.020537951 +0.0050745639 +0.022984704 + Sn25 -0.076233808 +0.013512701 -0.070149243 + Sn26 -0.040441948 -0.01447139 -0.077381188 + Sn27 -0.02538144 -0.011713612 -0.033211147 + Sn28 +0.11814242 -0.14139887 +0.024976841 + Sn29 -0.0043515502 +0.039056126 -0.039324772 + Sn30 +0.077498102 +0.084738866 +0.095395593 + Sn31 +0.097801481 +0.09459058 -0.13966278 + Sn32 +0.10911138 +0.006522843 -0.086762313 + Sn33 -0.1323845 +0.026571425 -0.096245392 + Sn34 +0.11336854 +0.059813596 +0.068161242 + Sn35 -0.11218416 +0.10177992 +0.10007487 + Sn36 -0.00054810296 +0.062987316 +0.003714674 + Sn37 +0.1259771 -0.15236677 -0.0163638 + Sn38 +0.068625525 +0.025881946 +0.051567395 + Sn39 -0.076148465 -0.14865047 +0.083969193 + Sn40 +0.060756 -0.073554236 -0.080367042 + Sn41 -0.096697927 +0.060502574 +0.10553212 + Sn42 -0.079850793 +0.052182645 -0.018294519 + Sn43 -0.0064612473 +0.18883613 +0.12491094 + Sn44 +0.023953634 +0.11495488 -0.059739751 + Sn45 -0.10254357 -0.023706722 -0.062498435 + Sn46 -0.0071275665 -0.072156133 -0.068809517 + Sn47 +0.038677933 -0.066595044 +0.01060479 + Sn48 -0.065902643 +0.011568393 -0.061249016 + Sn49 -0.085035037 -0.012163642 +0.10224165 + Sn50 -0.072435927 -0.066331997 +0.069511767 + Sn51 -0.047418173 +0.088622565 -0.076983932 + Sn52 +0.09410426 +0.057355784 +0.040592468 + Sn53 +0.035171001 -0.037274466 +0.088398829 + Sn54 +0.036061079 -0.032702135 +0.0091191115 + Sn55 +0.11324284 -0.020599557 -0.057649266 + Sn56 +0.079423826 -0.10504627 -0.19281732 + Sn57 -0.00094643319 -0.050324644 +0.034751935 + Sn58 -0.012759768 +0.12908292 -4.0887422e-05 + Sn59 -0.0032583078 -0.013030684 -0.1102263 + Sn60 +0.033539453 -0.038264113 +0.21264386 + Sn61 -0.031240854 +0.18927802 -0.0016181469 + Sn62 +0.1248699 +0.0043744066 -0.12034552 + Sn63 -0.11426067 -0.038384577 -0.047224377 + Sn64 +0.054652359 -0.15951548 -0.21188972 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +36.745374 -0.325388 -0.498494 + -0.325388 +36.744304 +0.688576 + -0.498494 +0.688576 +36.739540 + TOTAL-PRESSURE: +36.743073 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) Pressure (kbar) + -452.75108 -452.92808 +0.1770017 +295.72829 +38.088548 + ------------------------------------------------------------------------------------------------ +Virtual Pressure is +38.088548 kbar +Virial Term is +36.743073 kbar +Kinetic Term is +1.3454753 kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (kbar) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++38.005372 -0.51032173 -0.51434015 +-0.51032173 +38.002432 +0.41415132 +-0.51434015 +0.41415132 +38.25784 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 5 + ------------------------------------------- + second order charge density extrapolation ! + alpha = +2.3283166 + beta = -1.3283397 + searching radius is (Bohr)) = +16.01 + searching radius unit is (Bohr)) = +23.45378 + enter setAlltoallvParameter, nblk = +32 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +375 + nCol_in_proc = +209 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +375 + nCol_in_proc = +192 + pnum = +2 + prow = +0 + pcol = +2 + nRow_in_proc = +375 + nCol_in_proc = +166 + pnum = +3 + prow = +0 + pcol = +3 + nRow_in_proc = +375 + nCol_in_proc = +161 + pnum = +4 + prow = +1 + pcol = +0 + nRow_in_proc = +353 + nCol_in_proc = +209 + pnum = +5 + prow = +1 + pcol = +1 + nRow_in_proc = +353 + nCol_in_proc = +192 + pnum = +6 + prow = +1 + pcol = +2 + nRow_in_proc = +353 + nCol_in_proc = +166 + pnum = +7 + prow = +1 + pcol = +3 + nRow_in_proc = +353 + nCol_in_proc = +161 +receiver_size is +529984 ; receiver_size of each process is: ++78375 +72000 +62250 +60375 +73777 +67776 +58598 +56833 +sender_size is +551600 ; sender_size of each process is: ++78375 +71250 +76171 +71198 +67776 +67070 +70464 +49296 + DONE : INIT SCF Time : +35.924 (SEC) + + + LCAO ALGORITHM --------------- ION=+6 ELEC=+1 -------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is +7.27045186835e-05 + + Energy Rydberg eV + E_KohnSham -452.926660019 -6162.38335237 + E_Harris -452.92666211 -6162.38338081 + E_Fermi +0.425089552004 +5.78364006753 + + LCAO ALGORITHM --------------- ION= 6 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 5.66241433002e-05 + + Energy Rydberg eV + E_KohnSham -452.926660963 -6162.3833652 + E_Harris -452.926661882 -6162.38337771 + E_Fermi +0.425089445056 +5.78363861242 + + LCAO ALGORITHM --------------- ION= 6 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.00469585082e-05 + + Energy Rydberg eV + E_KohnSham -452.926661395 -6162.38337109 + E_Harris -452.926661405 -6162.38337123 + E_Fermi +0.425089539458 +5.78363989682 + + LCAO ALGORITHM --------------- ION= 6 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.69928987724e-06 + + Energy Rydberg eV + E_KohnSham -452.926661398 -6162.38337113 + E_Harris -452.926661398 -6162.38337113 + E_band +8.13129430609 +110.631934678 + E_one_elec +122.532795693 +1667.1442133 + E_Hartree +32.340218189 +440.011241933 + E_xc -137.430624144 -1869.83956805 + E_Ewald -470.368841785 -6399.69640993 + E_demet -0.000209351834307 -0.00284837783333 + E_descf +0 +0 + E_exx +0 +0 + E_Fermi +0.425089598772 +5.78364070383 + + charge density convergence is achieved + final etot is -6162.38337113 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Sn1 -0.1332002 -0.055026933 +0.14015487 + Sn2 -0.044404379 +0.0057672584 -0.087932146 + Sn3 +0.21745094 -0.013704355 +0.021945239 + Sn4 -0.18120187 +0.2101525 +0.0075337679 + Sn5 -0.11004865 -0.19437184 +0.088069881 + Sn6 -0.025713383 +0.083758464 -0.041137647 + Sn7 +0.21557965 -0.0020240784 -0.033083967 + Sn8 -0.011488129 -0.11637367 +0.1321358 + Sn9 -0.14812826 +0.047320596 -0.052051558 + Sn10 -0.031957191 +0.12115413 -0.22295545 + Sn11 -0.16811783 -0.13145095 +0.082103428 + Sn12 +0.04832101 +0.098414865 +0.034264406 + Sn13 +0.092822054 -0.022702975 +0.20412944 + Sn14 -0.00080421974 +0.0084811078 +0.025556938 + Sn15 +0.098589663 +0.015743981 +0.17731861 + Sn16 +0.040873414 +0.029298778 -0.12286042 + Sn17 +0.030053389 -0.20105494 +0.090409823 + Sn18 -0.0039858515 -0.039901905 -0.067126255 + Sn19 -0.037071444 -0.076130392 +0.026733764 + Sn20 -0.02815115 +0.0013365544 +0.067209932 + Sn21 -0.039044665 +0.031719977 +0.01861526 + Sn22 -0.0052942063 +0.076432089 +0.015307064 + Sn23 -0.012636617 -0.051456634 +0.077189887 + Sn24 -0.024888461 +0.0068391039 +0.027642542 + Sn25 -0.094736599 +0.016874924 -0.088013827 + Sn26 -0.05037656 -0.016554572 -0.097374735 + Sn27 -0.031474568 -0.014363351 -0.042126337 + Sn28 +0.14691536 -0.17564181 +0.03204679 + Sn29 -0.0065871663 +0.049461792 -0.049155221 + Sn30 +0.097119138 +0.10696035 +0.11788352 + Sn31 +0.12046954 +0.11791404 -0.17333091 + Sn32 +0.1350351 +0.0070999445 -0.10862724 + Sn33 -0.16523996 +0.0320607 -0.11916147 + Sn34 +0.14037631 +0.073356008 +0.085734302 + Sn35 -0.13973331 +0.12741755 +0.12586309 + Sn36 -0.0003477434 +0.077459201 +0.0051602708 + Sn37 +0.15828703 -0.19064611 -0.02154023 + Sn38 +0.086155299 +0.031762045 +0.065270249 + Sn39 -0.09497456 -0.18534176 +0.10484261 + Sn40 +0.076396063 -0.092387754 -0.099277593 + Sn41 -0.12053115 +0.075317915 +0.13201887 + Sn42 -0.099119791 +0.063590883 -0.021479544 + Sn43 -0.010667516 +0.2361297 +0.15685617 + Sn44 +0.029773651 +0.1420388 -0.073332837 + Sn45 -0.12737026 -0.029499773 -0.077372485 + Sn46 -0.0086292663 -0.091002338 -0.084216772 + Sn47 +0.048798279 -0.08393822 +0.013428932 + Sn48 -0.082337272 +0.013822079 -0.075218215 + Sn49 -0.10654989 -0.0145572 +0.12862234 + Sn50 -0.090858388 -0.081974326 +0.087391644 + Sn51 -0.058902773 +0.11036365 -0.094699076 + Sn52 +0.11680484 +0.071582038 +0.050772536 + Sn53 +0.044188159 -0.044915816 +0.11009658 + Sn54 +0.044434551 -0.039873569 +0.011860032 + Sn55 +0.14145655 -0.025865049 -0.071749914 + Sn56 +0.1005457 -0.13036392 -0.23931827 + Sn57 -0.0006311548 -0.062624246 +0.044323504 + Sn58 -0.015998378 +0.16200105 +0.0011370276 + Sn59 -0.0044189822 -0.015847631 -0.1365058 + Sn60 +0.041820423 -0.047315934 +0.26523094 + Sn61 -0.03913446 +0.23645155 -0.0027970035 + Sn62 +0.15586491 +0.0052685224 -0.1489884 + Sn63 -0.14268535 -0.046763895 -0.059255899 + Sn64 +0.069310591 -0.1996762 -0.26417084 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +36.776386 -0.405524 -0.622401 + -0.405524 +36.775681 +0.859415 + -0.622401 +0.859415 +36.767448 + TOTAL-PRESSURE: +36.773172 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) Pressure (kbar) + -452.75108 -452.92666 +0.17557886 +293.35107 +38.107831 + ------------------------------------------------------------------------------------------------ +Virtual Pressure is +38.107831 kbar +Virial Term is +36.773172 kbar +Kinetic Term is +1.3346597 kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (kbar) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++38.026159 -0.58888104 -0.63755158 +-0.58888104 +38.024158 +0.5857862 +-0.63755158 +0.5857862 +38.273177 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 6 + ------------------------------------------- + second order charge density extrapolation ! + alpha = +2.2480936 + beta = -1.2480831 + searching radius is (Bohr)) = +16.01 + searching radius unit is (Bohr)) = +23.45378 + enter setAlltoallvParameter, nblk = +32 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +375 + nCol_in_proc = +209 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +375 + nCol_in_proc = +192 + pnum = +2 + prow = +0 + pcol = +2 + nRow_in_proc = +375 + nCol_in_proc = +166 + pnum = +3 + prow = +0 + pcol = +3 + nRow_in_proc = +375 + nCol_in_proc = +161 + pnum = +4 + prow = +1 + pcol = +0 + nRow_in_proc = +353 + nCol_in_proc = +209 + pnum = +5 + prow = +1 + pcol = +1 + nRow_in_proc = +353 + nCol_in_proc = +192 + pnum = +6 + prow = +1 + pcol = +2 + nRow_in_proc = +353 + nCol_in_proc = +166 + pnum = +7 + prow = +1 + pcol = +3 + nRow_in_proc = +353 + nCol_in_proc = +161 +receiver_size is +529984 ; receiver_size of each process is: ++78375 +72000 +62250 +60375 +73777 +67776 +58598 +56833 +sender_size is +551600 ; sender_size of each process is: ++78375 +71250 +76171 +71198 +67776 +67070 +70464 +49296 + DONE : INIT SCF Time : +42.6939 (SEC) + + + LCAO ALGORITHM --------------- ION=+7 ELEC=+1 -------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is +5.15243428837e-05 + + Energy Rydberg eV + E_KohnSham -452.924938984 -6162.35993648 + E_Harris -452.924940023 -6162.35995062 + E_Fermi +0.425107087085 +5.78387864454 + + LCAO ALGORITHM --------------- ION= 7 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 4.01084417204e-05 + + Energy Rydberg eV + E_KohnSham -452.924939453 -6162.35994287 + E_Harris -452.92493991 -6162.35994909 + E_Fermi +0.425107263122 +5.78388103964 + + LCAO ALGORITHM --------------- ION= 7 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 7.65059537845e-06 + + Energy Rydberg eV + E_KohnSham -452.924939663 -6162.35994572 + E_Harris -452.924939674 -6162.35994587 + E_band +8.13049223834 +110.621021986 + E_one_elec +122.528377871 +1667.08410574 + E_Hartree +32.3419808543 +440.035224225 + E_xc -137.430570104 -1869.8388328 + E_Ewald -470.364513785 -6399.63752448 + E_demet -0.000214498957571 -0.00291840803803 + E_descf +0 +0 + E_exx +0 +0 + E_Fermi +0.42510722918 +5.78388057785 + + charge density convergence is achieved + final etot is -6162.35994572 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Sn1 -0.1589081 -0.065254632 +0.16869812 + Sn2 -0.053126183 +0.0073633022 -0.10446773 + Sn3 +0.26071828 -0.016937547 +0.027437847 + Sn4 -0.21677979 +0.25216791 +0.011689929 + Sn5 -0.13314184 -0.23226872 +0.10644629 + Sn6 -0.030976346 +0.10183519 -0.04911799 + Sn7 +0.25784241 -0.0020392531 -0.039477867 + Sn8 -0.015365461 -0.13926534 +0.15883384 + Sn9 -0.17760316 +0.055950636 -0.061286245 + Sn10 -0.037841372 +0.14531327 -0.26675093 + Sn11 -0.20074417 -0.15698497 +0.097920902 + Sn12 +0.05787483 +0.11851821 +0.041367208 + Sn13 +0.1115527 -0.025116946 +0.24453908 + Sn14 -0.0013961988 +0.010908848 +0.03147085 + Sn15 +0.11817738 +0.020077316 +0.21236665 + Sn16 +0.04876437 +0.035627357 -0.14579869 + Sn17 +0.037023778 -0.24093678 +0.10874461 + Sn18 -0.0044049256 -0.048928553 -0.079399008 + Sn19 -0.044730868 -0.091022875 +0.032579729 + Sn20 -0.033779224 +0.00066337574 +0.081201444 + Sn21 -0.047156224 +0.037418441 +0.022425366 + Sn22 -0.0064648882 +0.090243432 +0.019507018 + Sn23 -0.015082439 -0.061955775 +0.092891786 + Sn24 -0.030457464 +0.0078017222 +0.033754969 + Sn25 -0.11408725 +0.019399195 -0.10546341 + Sn26 -0.060417742 -0.020707769 -0.11619049 + Sn27 -0.037109501 -0.017475517 -0.049788052 + Sn28 +0.17669912 -0.21166254 +0.040018726 + Sn29 -0.007306297 +0.058815073 -0.058733749 + Sn30 +0.11703902 +0.12812215 +0.1427815 + Sn31 +0.14382362 +0.14022794 -0.20685575 + Sn32 +0.16184247 +0.0072687072 -0.12901291 + Sn33 -0.19719996 +0.03727379 -0.14295199 + Sn34 +0.16772973 +0.088074694 +0.10134288 + Sn35 -0.16797708 +0.15379562 +0.15079816 + Sn36 -0.00058903749 +0.092830934 +0.0055502012 + Sn37 +0.18900579 -0.22746516 -0.027334301 + Sn38 +0.10323782 +0.039575687 +0.077492231 + Sn39 -0.11466903 -0.22048596 +0.12555945 + Sn40 +0.091109064 -0.1104576 -0.11988501 + Sn41 -0.14408025 +0.090928982 +0.15758076 + Sn42 -0.11903907 +0.076460006 -0.026309197 + Sn43 -0.013972128 +0.28426683 +0.18767591 + Sn44 +0.036443054 +0.17022491 -0.088565989 + Sn45 -0.15267247 -0.0336818 -0.092875768 + Sn46 -0.010220858 -0.10826701 -0.10194449 + Sn47 +0.058256402 -0.10042231 +0.015923819 + Sn48 -0.098220696 +0.017253373 -0.090183772 + Sn49 -0.12740935 -0.017063485 +0.15320019 + Sn50 -0.1079036 -0.098625457 +0.10333232 + Sn51 -0.0706434 +0.13195084 -0.11417369 + Sn52 +0.13932315 +0.084899006 +0.059811089 + Sn53 +0.051906082 -0.054437253 +0.13235929 + Sn54 +0.052683503 -0.048177837 +0.013673836 + Sn55 +0.16965562 -0.031992442 -0.086380805 + Sn56 +0.12106254 -0.15693696 -0.28771759 + Sn57 -0.0007667012 -0.074741901 +0.052513864 + Sn58 -0.018775903 +0.19419142 +0.00033253007 + Sn59 -0.004621712 -0.019223606 -0.16461947 + Sn60 +0.050963257 -0.057181022 +0.31610212 + Sn61 -0.046878508 +0.28186475 -0.0039278898 + Sn62 +0.18609909 +0.0051610076 -0.17925931 + Sn63 -0.17200662 -0.056173024 -0.071092519 + Sn64 +0.085692747 -0.2405839 -0.3183599 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +36.813687 -0.484421 -0.744862 + -0.484421 +36.813621 +1.028195 + -0.744862 +1.028195 +36.801069 + TOTAL-PRESSURE: +36.809459 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) Pressure (kbar) + -452.75108 -452.92494 +0.17385609 +290.47273 +38.131023 + ------------------------------------------------------------------------------------------------ +Virtual Pressure is +38.131023 kbar +Virial Term is +36.809459 kbar +Kinetic Term is +1.3215641 kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (kbar) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++38.051071 -0.66585028 -0.75915728 +-0.66585028 +38.050414 +0.75551371 +-0.75915728 +0.75551371 +38.291584 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 7 + ------------------------------------------- + second order charge density extrapolation ! + alpha = +2.1960044 + beta = -1.1960214 + searching radius is (Bohr)) = +16.01 + searching radius unit is (Bohr)) = +23.45378 + enter setAlltoallvParameter, nblk = +32 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +375 + nCol_in_proc = +209 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +375 + nCol_in_proc = +192 + pnum = +2 + prow = +0 + pcol = +2 + nRow_in_proc = +375 + nCol_in_proc = +166 + pnum = +3 + prow = +0 + pcol = +3 + nRow_in_proc = +375 + nCol_in_proc = +161 + pnum = +4 + prow = +1 + pcol = +0 + nRow_in_proc = +353 + nCol_in_proc = +209 + pnum = +5 + prow = +1 + pcol = +1 + nRow_in_proc = +353 + nCol_in_proc = +192 + pnum = +6 + prow = +1 + pcol = +2 + nRow_in_proc = +353 + nCol_in_proc = +166 + pnum = +7 + prow = +1 + pcol = +3 + nRow_in_proc = +353 + nCol_in_proc = +161 +receiver_size is +529984 ; receiver_size of each process is: ++78375 +72000 +62250 +60375 +73777 +67776 +58598 +56833 +sender_size is +551600 ; sender_size of each process is: ++78375 +71250 +76171 +71198 +67776 +67070 +70464 +49296 + DONE : INIT SCF Time : +48.8717 (SEC) + + + LCAO ALGORITHM --------------- ION=+8 ELEC=+1 -------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is +5.6833889216e-05 + + Energy Rydberg eV + E_KohnSham -452.922927833 -6162.33257337 + E_Harris -452.922929099 -6162.3325906 + E_Fermi +0.425126883107 +5.78414798324 + + LCAO ALGORITHM --------------- ION= 8 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 4.45110052156e-05 + + Energy Rydberg eV + E_KohnSham -452.922928409 -6162.3325812 + E_Harris -452.922928969 -6162.33258883 + E_Fermi +0.425126639688 +5.78414467135 + + LCAO ALGORITHM --------------- ION= 8 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 8.3941163103e-06 + + Energy Rydberg eV + E_KohnSham -452.922928665 -6162.33258469 + E_Harris -452.922928677 -6162.33258485 + E_band +8.12951958933 +110.607788418 + E_one_elec +122.523229853 +1667.01406337 + E_Hartree +32.3440334623 +440.06315139 + E_xc -137.430508024 -1869.83798816 + E_Ewald -470.359463397 -6399.56881043 + E_demet -0.00022055967093 -0.00300086827365 + E_descf +0 +0 + E_exx +0 +0 + E_Fermi +0.425126723819 +5.78414581601 + + charge density convergence is achieved + final etot is -6162.33258469 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Sn1 -0.18523836 -0.074587878 +0.19363195 + Sn2 -0.06174076 +0.0075651092 -0.12348309 + Sn3 +0.30401793 -0.019997825 +0.030451932 + Sn4 -0.25096087 +0.2921445 +0.0139133 + Sn5 -0.15448826 -0.27215724 +0.12449866 + Sn6 -0.03608352 +0.11739024 -0.059075976 + Sn7 +0.29955996 -0.0041570228 -0.046194184 + Sn8 -0.017798995 -0.16207872 +0.18194774 + Sn9 -0.2055065 +0.064455249 -0.072091296 + Sn10 -0.042028664 +0.16715264 -0.31205248 + Sn11 -0.23295355 -0.181571 +0.11177895 + Sn12 +0.066527029 +0.13636718 +0.046592898 + Sn13 +0.12762039 -0.03075521 +0.28421286 + Sn14 -0.001598735 +0.011659849 +0.034424355 + Sn15 +0.13737595 +0.023297637 +0.24599292 + Sn16 +0.055520273 +0.040432713 -0.17055999 + Sn17 +0.043441155 -0.27857697 +0.12550316 + Sn18 -0.0063477346 -0.054515707 -0.093968083 + Sn19 -0.050708542 -0.10470908 +0.035368966 + Sn20 -0.038581668 +0.0030756557 +0.092557104 + Sn21 -0.054712246 +0.044823083 +0.025244417 + Sn22 -0.0075369579 +0.10601733 +0.020269853 + Sn23 -0.017902425 -0.071537857 +0.10761289 + Sn24 -0.034004848 +0.0096501184 +0.037108758 + Sn25 -0.1318126 +0.022885185 -0.12335455 + Sn26 -0.070052524 -0.021690557 -0.13688948 + Sn27 -0.043370987 -0.020135795 -0.059259285 + Sn28 +0.20431661 -0.24432478 +0.047704657 + Sn29 -0.010753443 +0.069792668 -0.06851784 + Sn30 +0.13625274 +0.15088523 +0.1635841 + Sn31 +0.16492188 +0.16318698 -0.23944772 + Sn32 +0.18616952 +0.007389885 -0.15095558 + Sn33 -0.22966384 +0.041965212 -0.16461876 + Sn34 +0.19338439 +0.099874968 +0.11902675 + Sn35 -0.19515599 +0.17893419 +0.17668567 + Sn36 -0.00020587448 +0.10617116 +0.0075802024 + Sn37 +0.22182362 -0.26544018 -0.033205947 + Sn38 +0.12050331 +0.044608206 +0.091767723 + Sn39 -0.13277941 -0.25643307 +0.14578686 + Sn40 +0.10696969 -0.12912131 -0.13753006 + Sn41 -0.16735838 +0.10525695 +0.18385622 + Sn42 -0.13742842 +0.086651467 -0.028269339 + Sn43 -0.01986625 +0.33108268 +0.22008833 + Sn44 +0.042243088 +0.19544533 -0.10102999 + Sn45 -0.17660008 -0.039542443 -0.10684981 + Sn46 -0.011129062 -0.12729039 -0.11564268 + Sn47 +0.068481384 -0.11799939 +0.0190121 + Sn48 -0.11450039 +0.018430331 -0.10295508 + Sn49 -0.1486845 -0.019140484 +0.18028698 + Sn50 -0.12616946 -0.11294839 +0.12157173 + Sn51 -0.081271936 +0.15337792 -0.13055944 + Sn52 +0.16105635 +0.098729261 +0.070383732 + Sn53 +0.061271097 -0.060517514 +0.15330977 + Sn54 +0.060913556 -0.054181087 +0.016857153 + Sn55 +0.19746912 -0.037333859 -0.10031336 + Sn56 +0.14248687 -0.18146809 -0.33203281 + Sn57 -0.00020379452 -0.086851078 +0.06286805 + Sn58 -0.02255585 +0.22683407 +0.0028037453 + Sn59 -0.0065318727 -0.02178524 -0.18935819 + Sn60 +0.05912671 -0.065586194 +0.36769615 + Sn61 -0.054836475 +0.3287504 -0.0056341125 + Sn62 +0.21618412 +0.0057570662 -0.20612174 + Sn63 -0.19987 -0.063499341 -0.082699044 + Sn64 +0.10135703 -0.28010676 -0.36931073 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +36.857207 -0.562703 -0.866800 + -0.562703 +36.858077 +1.196214 + -0.866800 +1.196214 +36.840439 + TOTAL-PRESSURE: +36.851908 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) Pressure (kbar) + -452.75108 -452.92293 +0.17184581 +287.11402 +38.158191 + ------------------------------------------------------------------------------------------------ +Virtual Pressure is +38.158191 kbar +Virial Term is +36.851908 kbar +Kinetic Term is +1.306283 kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (kbar) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++38.080117 -0.74185595 -0.88008795 +-0.74185595 +38.081244 +0.92461652 +-0.88008795 +0.92461652 +38.313211 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 8 + ------------------------------------------- + second order charge density extrapolation ! + alpha = +2.1632934 + beta = -1.1632708 + searching radius is (Bohr)) = +16.01 + searching radius unit is (Bohr)) = +23.45378 + enter setAlltoallvParameter, nblk = +32 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +375 + nCol_in_proc = +209 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +375 + nCol_in_proc = +192 + pnum = +2 + prow = +0 + pcol = +2 + nRow_in_proc = +375 + nCol_in_proc = +166 + pnum = +3 + prow = +0 + pcol = +3 + nRow_in_proc = +375 + nCol_in_proc = +161 + pnum = +4 + prow = +1 + pcol = +0 + nRow_in_proc = +353 + nCol_in_proc = +209 + pnum = +5 + prow = +1 + pcol = +1 + nRow_in_proc = +353 + nCol_in_proc = +192 + pnum = +6 + prow = +1 + pcol = +2 + nRow_in_proc = +353 + nCol_in_proc = +166 + pnum = +7 + prow = +1 + pcol = +3 + nRow_in_proc = +353 + nCol_in_proc = +161 +receiver_size is +529984 ; receiver_size of each process is: ++78375 +72000 +62250 +60375 +73777 +67776 +58598 +56833 +sender_size is +551600 ; sender_size of each process is: ++78375 +71250 +76171 +71198 +67776 +67070 +70464 +49296 + DONE : INIT SCF Time : +55.0617 (SEC) + + + LCAO ALGORITHM --------------- ION=+9 ELEC=+1 -------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is +8.64757660455e-05 + + Energy Rydberg eV + E_KohnSham -452.920638307 -6162.30142277 + E_Harris -452.920641253 -6162.30146285 + E_Fermi +0.425146955531 +5.78442108257 + + LCAO ALGORITHM --------------- ION= 9 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 6.79211413275e-05 + + Energy Rydberg eV + E_KohnSham -452.920639644 -6162.30144096 + E_Harris -452.920640949 -6162.30145871 + E_Fermi +0.425147471421 +5.78442810161 + + LCAO ALGORITHM --------------- ION= 9 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.25585740857e-05 + + Energy Rydberg eV + E_KohnSham -452.920640253 -6162.30144925 + E_Harris -452.920640269 -6162.30144947 + E_Fermi +0.425147348095 +5.78442642368 + + LCAO ALGORITHM --------------- ION= 9 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.35602557591e-06 + + Energy Rydberg eV + E_KohnSham -452.920640258 -6162.30144932 + E_Harris -452.920640258 -6162.30144932 + E_band +8.12845260394 +110.593271337 + E_one_elec +122.517362788 +1666.93423785 + E_Hartree +32.34637736 +440.095041754 + E_xc -137.430430739 -1869.83693665 + E_Ewald -470.35372218 -6399.49069716 + E_demet -0.000227486936904 -0.00309511856247 + E_descf +0 +0 + E_exx +0 +0 + E_Fermi +0.425147454289 +5.78442786853 + + charge density convergence is achieved + final etot is -6162.30144932 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Sn1 -0.21046055 -0.08415419 +0.22151254 + Sn2 -0.070491312 +0.0089942103 -0.13967667 + Sn3 +0.34665853 -0.023541709 +0.0361473 + Sn4 -0.28560218 +0.33349269 +0.019058096 + Sn5 -0.17762182 -0.30933164 +0.14319445 + Sn6 -0.041530193 +0.13556316 -0.067178828 + Sn7 +0.34097788 -0.0043523877 -0.052314022 + Sn8 -0.022157038 -0.18434113 +0.20799517 + Sn9 -0.23424714 +0.072426464 -0.080823671 + Sn10 -0.04714376 +0.19085277 -0.35515812 + Sn11 -0.26445122 -0.2061602 +0.12672695 + Sn12 +0.075805497 +0.15605894 +0.053616736 + Sn13 +0.14576414 -0.032553796 +0.32385698 + Sn14 -0.0021129093 +0.014252902 +0.040199368 + Sn15 +0.15658295 +0.028065513 +0.28018093 + Sn16 +0.062804599 +0.046527228 -0.19269212 + Sn17 +0.050828893 -0.31750421 +0.14347032 + Sn18 -0.0068238988 -0.063253422 -0.10592368 + Sn19 -0.057872072 -0.11903775 +0.040936097 + Sn20 -0.043958746 +0.0023480737 +0.10620271 + Sn21 -0.062787008 +0.050239564 +0.02893141 + Sn22 -0.0086329773 +0.11927549 +0.024373051 + Sn23 -0.020441711 -0.081839645 +0.12322907 + Sn24 -0.039477069 +0.010345123 +0.042921029 + Sn25 -0.15092813 +0.02510484 -0.1405624 + Sn26 -0.079903063 -0.025883745 -0.1555577 + Sn27 -0.048914181 -0.023448382 -0.066775494 + Sn28 +0.23367597 -0.27984324 +0.056443708 + Sn29 -0.011736533 +0.079109197 -0.077888278 + Sn30 +0.15601737 +0.17193144 +0.18830055 + Sn31 +0.18729328 +0.18468217 -0.2718251 + Sn32 +0.21215939 +0.0070056172 -0.17071845 + Sn33 -0.2608292 +0.046443094 -0.18777335 + Sn34 +0.21979911 +0.11382243 +0.13394244 + Sn35 -0.22324248 +0.20524896 +0.20131055 + Sn36 -0.00040446697 +0.1210738 +0.0079135623 + Sn37 +0.2520201 -0.30129031 -0.039815219 + Sn38 +0.13722609 +0.0526496 +0.10375844 + Sn39 -0.1523555 -0.29030064 +0.16601487 + Sn40 +0.12143182 -0.14672643 -0.1578883 + Sn41 -0.19026018 +0.12082494 +0.20880932 + Sn42 -0.15691972 +0.099181498 -0.03293536 + Sn43 -0.024055115 +0.3790828 +0.25062421 + Sn44 +0.049098495 +0.22270679 -0.11601269 + Sn45 -0.20129896 -0.043040511 -0.12192657 + Sn46 -0.012416706 -0.14398982 -0.13312614 + Sn47 +0.077750019 -0.13431282 +0.021489692 + Sn48 -0.13002669 +0.02162396 -0.11737282 + Sn49 -0.16910944 -0.021409079 +0.204506 + Sn50 -0.14252651 -0.12903459 +0.13693067 + Sn51 -0.092550702 +0.17453602 -0.14968301 + Sn52 +0.18281105 +0.11131908 +0.079175004 + Sn53 +0.068611935 -0.069642022 +0.17521306 + Sn54 +0.068922356 -0.06208828 +0.018587625 + Sn55 +0.22520293 -0.043859174 -0.11493851 + Sn56 +0.16303008 -0.20785201 -0.37952685 + Sn57 -0.00033538718 -0.098656584 +0.071002592 + Sn58 -0.025411709 +0.25845643 +0.0019745731 + Sn59 -0.0067797338 -0.025127541 -0.21711484 + Sn60 +0.068416555 -0.075308797 +0.41690686 + Sn61 -0.06249835 +0.37301417 -0.007121231 + Sn62 +0.2453913 +0.0050122038 -0.23573425 + Sn63 -0.22902556 -0.072559627 -0.094225641 + Sn64 +0.11905955 -0.32082751 -0.42316662 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +36.906578 -0.639320 -0.986595 + -0.639320 +36.908642 +1.361242 + -0.986595 +1.361242 +36.885145 + TOTAL-PRESSURE: +36.900122 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) Pressure (kbar) + -452.75108 -452.92064 +0.16955985 +283.29471 +38.189028 + ------------------------------------------------------------------------------------------------ +Virtual Pressure is +38.189028 kbar +Virial Term is +36.900122 kbar +Kinetic Term is +1.2889062 kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (kbar) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++38.113012 -0.8158553 -0.99872796 +-0.8158553 +38.116329 +1.0908563 +-0.99872796 +1.0908563 +38.337743 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 9 + ------------------------------------------- + second order charge density extrapolation ! + alpha = +2.137784 + beta = -1.1378045 + searching radius is (Bohr)) = +16.01 + searching radius unit is (Bohr)) = +23.45378 + enter setAlltoallvParameter, nblk = +32 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +375 + nCol_in_proc = +209 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +375 + nCol_in_proc = +192 + pnum = +2 + prow = +0 + pcol = +2 + nRow_in_proc = +375 + nCol_in_proc = +166 + pnum = +3 + prow = +0 + pcol = +3 + nRow_in_proc = +375 + nCol_in_proc = +161 + pnum = +4 + prow = +1 + pcol = +0 + nRow_in_proc = +353 + nCol_in_proc = +209 + pnum = +5 + prow = +1 + pcol = +1 + nRow_in_proc = +353 + nCol_in_proc = +192 + pnum = +6 + prow = +1 + pcol = +2 + nRow_in_proc = +353 + nCol_in_proc = +166 + pnum = +7 + prow = +1 + pcol = +3 + nRow_in_proc = +353 + nCol_in_proc = +161 +receiver_size is +529984 ; receiver_size of each process is: ++78375 +72000 +62250 +60375 +73777 +67776 +58598 +56833 +sender_size is +551600 ; sender_size of each process is: ++78375 +71250 +76171 +71198 +67776 +67070 +70464 +49296 + DONE : INIT SCF Time : +61.799 (SEC) + + + LCAO ALGORITHM --------------- ION=+10 ELEC=+1 -------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is +5.91388685586e-05 + + Energy Rydberg eV + E_KohnSham -452.918086988 -6162.26671029 + E_Harris -452.918088342 -6162.26672871 + E_Fermi +0.42516945229 +5.78472716669 + + LCAO ALGORITHM --------------- ION= 10 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 4.61219005079e-05 + + Energy Rydberg eV + E_KohnSham -452.918087601 -6162.26671863 + E_Harris -452.918088202 -6162.26672681 + E_Fermi +0.425169075217 +5.78472203635 + + LCAO ALGORITHM --------------- ION= 10 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 8.96153376268e-06 + + Energy Rydberg eV + E_KohnSham -452.918087876 -6162.26672237 + E_Harris -452.918087889 -6162.26672256 + E_band +8.12724914505 +110.576897438 + E_one_elec +122.510832104 +1666.84538333 + E_Hartree +32.3489840495 +440.130507584 + E_xc -137.430342245 -1869.83573262 + E_Ewald -470.347326473 -6399.40367911 + E_demet -0.000235310648658 -0.00320156562183 + E_descf +0 +0 + E_exx +0 +0 + E_Fermi +0.425169195603 +5.78472367428 + + charge density convergence is achieved + final etot is -6162.26672237 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Sn1 -0.23579001 -0.093136877 +0.24675131 + Sn2 -0.07912845 +0.0094722453 -0.15748111 + Sn3 +0.38883301 -0.026944056 +0.039929612 + Sn4 -0.31879008 +0.37290401 +0.023001376 + Sn5 -0.19958067 -0.34754607 +0.16153503 + Sn6 -0.04644951 +0.1516769 -0.076453196 + Sn7 +0.38176035 -0.0059733205 -0.058806567 + Sn8 -0.025810464 -0.20654342 +0.23135983 + Sn9 -0.26187646 +0.080263179 -0.090374286 + Sn10 -0.051056319 +0.21268897 -0.39904024 + Sn11 -0.29532435 -0.22975572 +0.13999302 + Sn12 +0.084540136 +0.1739639 +0.059448672 + Sn13 +0.16189413 -0.036664522 +0.36256698 + Sn14 -0.0023847037 +0.015411742 +0.043858425 + Sn15 +0.17525981 +0.032044431 +0.31315714 + Sn16 +0.069499622 +0.051633001 -0.21593146 + Sn17 +0.057818839 -0.35451964 +0.16028527 + Sn18 -0.0080958965 -0.069625018 -0.11943032 + Sn19 -0.063955257 -0.13218097 +0.04415852 + Sn20 -0.048862009 +0.0039560703 +0.11817918 + Sn21 -0.070326754 +0.056866845 +0.031867883 + Sn22 -0.0096894774 +0.13376155 +0.026238189 + Sn23 -0.023187943 -0.091436867 +0.13793511 + Sn24 -0.043542545 +0.01181086 +0.046579618 + Sn25 -0.16907753 +0.027908584 -0.15784445 + Sn26 -0.089477083 -0.027823888 -0.17529902 + Sn27 -0.054696472 -0.02655046 -0.075409741 + Sn28 +0.26132021 -0.31254162 +0.065125126 + Sn29 -0.014431015 +0.089599835 -0.087511054 + Sn30 +0.17514176 +0.19434544 +0.21018919 + Sn31 +0.20776534 +0.20618243 -0.30328776 + Sn32 +0.23608924 +0.0064887596 -0.19135623 + Sn33 -0.29197824 +0.050416015 -0.20930673 + Sn34 +0.24484084 +0.12564454 +0.15021835 + Sn35 -0.25041388 +0.23069645 +0.22655676 + Sn36 -6.8629142e-05 +0.13433775 +0.0093583182 + Sn37 +0.28325255 -0.33786986 -0.046197794 + Sn38 +0.15401775 +0.058571869 +0.11702592 + Sn39 -0.17080072 -0.32432216 +0.18579496 + Sn40 +0.13668069 -0.16485116 -0.17620732 + Sn41 -0.2130254 +0.13525968 +0.23416556 + Sn42 -0.17542325 +0.10968019 -0.035673661 + Sn43 -0.030211972 +0.4257025 +0.28213093 + Sn44 +0.055241826 +0.2476827 -0.12915198 + Sn45 -0.22469908 -0.047501918 -0.13579237 + Sn46 -0.013331654 -0.16169282 -0.14774878 + Sn47 +0.087676377 -0.15128442 +0.024222492 + Sn48 -0.14562321 +0.023077889 -0.12994639 + Sn49 -0.18963361 -0.023291158 +0.23007327 + Sn50 -0.15956817 -0.1433012 +0.15380371 + Sn51 -0.1031098 +0.19532933 -0.16623634 + Sn52 +0.20389275 +0.12422176 +0.088746248 + Sn53 +0.076802163 -0.07625579 +0.1961435 + Sn54 +0.076831523 -0.068119888 +0.021162847 + Sn55 +0.25264005 -0.049757646 -0.12886857 + Sn56 +0.18413089 -0.2326584 -0.4239839 + Sn57 +9.2210315e-06 -0.11025073 +0.080364198 + Sn58 -0.028821362 +0.29031979 +0.0031573303 + Sn59 -0.0080898661 -0.027722794 -0.24214144 + Sn60 +0.076855603 -0.083905497 +0.46621859 + Sn61 -0.070191887 +0.41767338 -0.0089756719 + Sn62 +0.2741951 +0.004837731 -0.26282889 + Sn63 -0.25695178 -0.080049064 -0.10534833 + Sn64 +0.13648576 -0.36035336 -0.47466886 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +36.961526 -0.714902 -1.105207 + -0.714902 +36.965101 +1.524613 + -1.105207 +1.524613 +36.935033 + TOTAL-PRESSURE: +36.953887 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) Pressure (kbar) + -452.75108 -452.91809 +0.1670102 +279.03485 +38.223412 + ------------------------------------------------------------------------------------------------ +Virtual Pressure is +38.223412 kbar +Virial Term is +36.953887 kbar +Kinetic Term is +1.2695251 kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (kbar) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++38.149569 -0.88848724 -1.1160392 +-0.88848724 +38.155539 +1.2555666 +-1.1160392 +1.2555666 +38.365127 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 10 + ------------------------------------------- + second order charge density extrapolation ! + alpha = +2.1198075 + beta = -1.1198004 + searching radius is (Bohr)) = +16.01 + searching radius unit is (Bohr)) = +23.45378 + enter setAlltoallvParameter, nblk = +32 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +375 + nCol_in_proc = +209 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +375 + nCol_in_proc = +192 + pnum = +2 + prow = +0 + pcol = +2 + nRow_in_proc = +375 + nCol_in_proc = +166 + pnum = +3 + prow = +0 + pcol = +3 + nRow_in_proc = +375 + nCol_in_proc = +161 + pnum = +4 + prow = +1 + pcol = +0 + nRow_in_proc = +353 + nCol_in_proc = +209 + pnum = +5 + prow = +1 + pcol = +1 + nRow_in_proc = +353 + nCol_in_proc = +192 + pnum = +6 + prow = +1 + pcol = +2 + nRow_in_proc = +353 + nCol_in_proc = +166 + pnum = +7 + prow = +1 + pcol = +3 + nRow_in_proc = +353 + nCol_in_proc = +161 +receiver_size is +529984 ; receiver_size of each process is: ++78375 +72000 +62250 +60375 +73777 +67776 +58598 +56833 +sender_size is +551600 ; sender_size of each process is: ++78375 +71250 +76171 +71198 +67776 +67070 +70464 +49296 + DONE : INIT SCF Time : +67.9359 (SEC) + + + LCAO ALGORITHM --------------- ION=+11 ELEC=+1 -------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is +6.04857150896e-05 + + Energy Rydberg eV + E_KohnSham -452.915285695 -6162.22859675 + E_Harris -452.915287104 -6162.22861593 + E_Fermi +0.425190862123 +5.78501846241 + + LCAO ALGORITHM --------------- ION= 11 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 4.71963100966e-05 + + Energy Rydberg eV + E_KohnSham -452.915286331 -6162.2286054 + E_Harris -452.915286959 -6162.22861395 + E_Fermi +0.425191306334 +5.78502450621 + + LCAO ALGORITHM --------------- ION= 11 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 9.32866805775e-06 + + Energy Rydberg eV + E_KohnSham -452.915286618 -6162.22860931 + E_Harris -452.915286633 -6162.22860951 + E_band +8.12594788021 +110.559192822 + E_one_elec +122.503647942 +1666.7476378 + E_Hartree +32.3518637196 +440.169687505 + E_xc -137.430237787 -1869.83431139 + E_Ewald -470.340316524 -6399.30830385 + E_demet -0.000243969284645 -0.00331937240816 + E_descf +0 +0 + E_exx +0 +0 + E_Fermi +0.425191183439 +5.78502283413 + + charge density convergence is achieved + final etot is -6162.22860931 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Sn1 -0.26010262 -0.10235529 +0.27523028 + Sn2 -0.088010206 +0.01119958 -0.17203759 + Sn3 +0.43044375 -0.031004631 +0.04692627 + Sn4 -0.35268258 +0.4139888 +0.029959762 + Sn5 -0.22330649 -0.38289579 +0.18055779 + Sn6 -0.052150702 +0.17071929 -0.08374828 + Sn7 +0.42217254 -0.0055071486 -0.064314248 + Sn8 -0.031179398 -0.22794644 +0.25789683 + Sn9 -0.29026498 +0.087417756 -0.097736866 + Sn10 -0.055980014 +0.23663759 -0.44050737 + Sn11 -0.3254534 -0.25349187 +0.15467877 + Sn12 +0.093727171 +0.1939222 +0.067188358 + Sn13 +0.18040283 -0.036454964 +0.40134007 + Sn14 -0.0029261423 +0.018838636 +0.050541167 + Sn15 +0.19417787 +0.037717765 +0.34656232 + Sn16 +0.076393017 +0.058011093 -0.23619655 + Sn17 +0.065827251 -0.39295888 +0.17837929 + Sn18 -0.0080308819 -0.079292361 -0.12995444 + Sn19 -0.071185575 -0.14618213 +0.050607508 + Sn20 -0.054129853 +0.0019957357 +0.13243178 + Sn21 -0.07862 +0.061205996 +0.035744503 + Sn22 -0.010626446 +0.14563034 +0.031661849 + Sn23 -0.025559539 -0.1018105 +0.15372953 + Sn24 -0.049588315 +0.011746072 +0.053098411 + Sn25 -0.18844552 +0.029406063 -0.17441919 + Sn26 -0.099270911 -0.033246765 -0.19308659 + Sn27 -0.059916524 -0.030338443 -0.082114713 + Sn28 +0.29080503 -0.34858966 +0.074913422 + Sn29 -0.014504314 +0.098212365 -0.096549614 + Sn30 +0.19483772 +0.21442773 +0.23616541 + Sn31 +0.22980662 +0.22639864 -0.33460667 + Sn32 +0.26198932 +0.0055376902 -0.20956319 + Sn33 -0.32172115 +0.054316182 -0.23251084 + Sn34 +0.27072255 +0.13977464 +0.16331201 + Sn35 -0.27853898 +0.25714555 +0.25021133 + Sn36 -0.00058979848 +0.14947597 +0.0089550391 + Sn37 +0.31176253 -0.3719243 -0.053618399 + Sn38 +0.1701219 +0.06792473 +0.12768211 + Sn39 -0.19069856 -0.3561836 +0.20543669 + Sn40 +0.15016645 -0.18150591 -0.19727026 + Sn41 -0.23524623 +0.15122216 +0.25786478 + Sn42 -0.19493898 +0.1229135 -0.041170087 + Sn43 -0.034211497 +0.47386351 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><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +37.021694 -0.788474 -1.221132 + -0.788474 +37.027049 +1.684292 + -1.221132 +1.684292 +36.989680 + TOTAL-PRESSURE: +37.012808 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) Pressure (kbar) + -452.75108 -452.91529 +0.16420979 +274.35601 +38.261045 + ------------------------------------------------------------------------------------------------ +Virtual Pressure is +38.261045 kbar +Virial Term is +37.012808 kbar +Kinetic Term is +1.2482378 kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (kbar) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++38.189523 -0.95878581 -1.2305214 +-0.95878581 +38.198565 +1.4167145 +-1.2305214 +1.4167145 +38.395048 + + + + + -------------------------------------------- + !FINAL_ETOT_IS -6162.228609308414 eV + -------------------------------------------- + + + + + + + |CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%------- + total +74.003 27 +2.7 +1e+02 % + Driver driver_line +73.993 1 +74 +1e+02 % + PW_Basis setup_struc_factor +0.52214 11 +0.047 +0.71 % + ORB_control set_orb_tables +0.34563 1 +0.35 +0.47 % + ORB_gen_tables gen_tables +0.34562 1 +0.35 +0.47 % + ORB_table_phi init_Table +0.16991 1 +0.17 +0.23 % + ORB_table_phi cal_ST_Phi12_R +0.16613 70 +0.0024 +0.22 % + Run_MD md_line +73.473 1 +73 +99 % + Verlet setup +8.7027 1 +8.7 +12 % + MD_func force_virial +73.447 11 +6.7 +99 % + ESolver_KS_LCAO Run +31.95 11 +2.9 +43 % + ESolver_KS_LCAO beforescf +1.1431 11 +0.1 +1.5 % + ESolver_KS_LCAO beforesolver +0.24355 11 +0.022 +0.33 % + ESolver_KS_LCAO set_matrix_grid +0.17026 11 +0.015 +0.23 % + Grid_Technique init +0.11863 11 +0.011 +0.16 % + Charge atomic_rho +0.22408 21 +0.011 +0.3 % + PW_Basis recip2real +0.16984 85 +0.002 +0.23 % + Potential init_pot +0.11468 11 +0.01 +0.15 % + Potential update_from_charge +0.46157 53 +0.0087 +0.62 % + Potential cal_v_eff +0.43081 53 +0.0081 +0.58 % + H_Hartree_pw v_hartree +0.27908 53 +0.0053 +0.38 % + PW_Basis real2recip +0.3513 181 +0.0019 +0.47 % + PW_Basis gatherp_scatters +0.13844 181 +0.00076 +0.19 % + PotXC cal_v_eff +0.13794 53 +0.0026 +0.19 % + XC_Functional v_xc +0.13335 53 +0.0025 +0.18 % + HSolverLCAO solve +30.059 42 +0.72 +41 % + HamiltLCAO updateHk +15.651 42 +0.37 +21 % + OperatorLCAO init +4.6459 84 +0.055 +6.3 % + Overlap contributeHR +0.43416 11 +0.039 +0.59 % + LCAO_gen_fixedH calculate_S_no +0.43414 11 +0.039 +0.59 % + Ekin contributeHR +0.4396 11 +0.04 +0.59 % + Nonlocal contributeHR +3.7672 11 +0.34 +5.1 % + LCAO_gen_fixedH b_NL_beta_new +3.7668 11 +0.34 +5.1 % + ORB_gen_tables snap_psibeta_half +0.98251 426843 +2.3e-06 +1.3 % + Veff contributeHk +11.001 42 +0.26 +15 % + Gint_interface cal_gint +34.985 95 +0.37 +47 % + Gint_interface cal_gint_vlocal +9.8726 42 +0.24 +13 % + Gint_Tools cal_psir_ylm +5.0263 122472 +4.1e-05 +6.8 % + Gint_Gamma distri_vl +1.087 42 +0.026 +1.5 % + Gint_Gamma distri_vl_index +0.15275 11 +0.014 +0.21 % + Gint_Gamma distri_vl_value +0.93415 42 +0.022 +1.3 % + HSolverLCAO hamiltSolvePsiK +2.7683 42 +0.066 +3.7 % + OperatorLCAO get_hs_pointers +34.542 21 +1.6 +47 % + DiagoElpa elpa_solve +2.6994 42 +0.064 +3.6 % + ElecStateLCAO psiToRho +11.64 42 +0.28 +16 % + elecstate cal_dm +0.83198 53 +0.016 +1.1 % + psiMulPsiMpi pdgemm +0.81371 53 +0.015 +1.1 % + LCAO_Charge dm_2dTOgrid +0.52065 42 +0.012 +0.7 % + Gint_interface cal_gint_rho +10.879 42 +0.26 +15 % + Charge mix_rho +0.14504 31 +0.0047 +0.2 % + Charge Pulay_mixing +0.13937 31 +0.0045 +0.19 % + Force_Stress_LCAO getForceStress +41.496 11 +3.8 +56 % + Forces cal_force_loc +0.45206 11 +0.041 +0.61 % + Forces cal_force_ew +0.44221 11 +0.04 +0.6 % + Forces cal_force_scc +0.53402 11 +0.049 +0.72 % + Stress_Func stress_loc +0.10544 11 +0.0096 +0.14 % + Stress_Func stress_ewa +0.20623 11 +0.019 +0.28 % + Force_LCAO_gamma ftable_gamma +39.716 11 +3.6 +54 % + Force_LCAO_gamma allocate_gamma +10.307 11 +0.94 +14 % + LCAO_gen_fixedH b_NL_mu_new +6.7256 11 +0.61 +9.1 % + Force_LCAO_gamma cal_foverlap +0.92567 11 +0.084 +1.3 % + Force_LCAO_gamma cal_edm_2d +0.77074 11 +0.07 +1 % + Force_LCAO_gamma cal_fvnl_dbeta_new +13.734 11 +1.2 +19 % + Force_LCAO_gamma cal_fvl_dphi +14.233 11 +1.3 +19 % + Gint_interface cal_gint_force +14.233 11 +1.3 +19 % + Gint_Tools cal_dpsir_ylm +7.961 16038 +0.0005 +11 % + Gint_Tools cal_dpsirr_ylm +0.91648 16038 +5.7e-05 +1.2 % + ---------------------------------------------------------------------------------------- + + NAME---------------|MEMORY(MB)-------- +total +1137 +ORB::Jl(x) +606.4 +LOC::A2A_sender +125.1 +Stress::dSH_GO +65.7 +LOC::A2A_receiv +60.41 +ORB::Table_SR&TR +48.8 +ChgMix::Rrho +34.19 +ChgMix::dRrho +30.18 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4.37798439315e+01 1.19324885731e-12 -0.00000000000e+00 + 1.19324885731e-12 4.37798439315e+01 -0.00000000000e+00 + -0.00000000000e+00 -0.00000000000e+00 4.37798439315e+01 + 4.37839206355e+01 -9.78113749637e-02 -1.49002586020e-01 + -9.78113749637e-02 4.37832121772e+01 2.06098711203e-01 + -1.49002586020e-01 2.06098711203e-01 4.37834758258e+01 + 4.37964061819e+01 -1.95113143371e-01 -2.97799111990e-01 + -1.95113143371e-01 4.37952223713e+01 4.11716377219e-01 + -2.97799111990e-01 4.11716377219e-01 4.37946231127e+01 + 4.38176019926e+01 -2.92235846791e-01 -4.46863861908e-01 + -2.92235846791e-01 4.38162174627e+01 6.17530263237e-01 + -4.46863861908e-01 6.17530263237e-01 4.38136362127e+01 + 4.38463755536e+01 -3.88268611674e-01 -5.94827628926e-01 + -3.88268611674e-01 4.38450986677e+01 8.21642020950e-01 + -5.94827628926e-01 8.21642020950e-01 4.38394146319e+01 + 4.38833807902e+01 -4.83891362269e-01 -7.42679584130e-01 + -4.83891362269e-01 4.38825387938e+01 1.02549591437e+00 + -7.42679584130e-01 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000000000..7d3bc83e8 --- /dev/null +++ b/tests/abacus.md.nostress/INPUT @@ -0,0 +1,26 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +pseudo_dir ./ +nbands 8 +calculation md + +#Parameters (Accuracy) +ecutwfc 20 +scf_nmax 20 + +basis_type pw +md_nstep 3 + +#cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 + +ks_solver cg +mixing_type pulay +mixing_beta 0.7 + +md_type -1 +md_dt 1 +md_tfirst 0 diff --git a/tests/abacus.md.nostress/OUT.autotest/MD_dump b/tests/abacus.md.nostress/OUT.autotest/MD_dump new file mode 100644 index 000000000..12bde6abd --- /dev/null +++ b/tests/abacus.md.nostress/OUT.autotest/MD_dump @@ -0,0 +1,44 @@ +MDSTEP: 0 +LATTICE_CONSTANT: 10.200000000000 +LATTICE_VECTORS + 0.500000000000 0.500000000000 0.000000000000 + 0.500000000000 0.000000000000 0.500000000000 + 0.000000000000 0.500000000000 0.500000000000 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 Si 0.000000000000 0.000000000000 0.000000000000 -0.885362725259 0.500467424429 0.150239620221 + 1 Si 0.241000000000 0.255000000000 0.250999999999 0.885362725259 -0.500467424429 -0.150239620221 + + +MDSTEP: 1 +LATTICE_CONSTANT: 10.200000000000 +LATTICE_VECTORS + 0.500000000000 0.500000000000 0.000000000000 + 0.500000000000 0.000000000000 0.500000000000 + 0.000000000000 0.500000000000 0.500000000000 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 Si 0.999208682339 0.500447306737 0.500134280856 -0.728804779648 0.408578746723 0.107042476463 + 1 Si 0.241791317661 0.254552693263 0.250865719143 0.728804779648 -0.408578746723 -0.107042476463 + + +MDSTEP: 2 +LATTICE_CONSTANT: 10.200000000000 +LATTICE_VECTORS + 0.500000000000 0.500000000000 0.000000000000 + 0.500000000000 0.000000000000 0.500000000000 + 0.000000000000 0.500000000000 0.500000000000 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 Si 0.997114226602 0.501624803733 0.500458153134 -0.316038867402 0.171613491764 0.014802659803 + 1 Si 0.243885773398 0.253375196267 0.250541846865 0.316038867402 -0.171613491764 -0.014802659803 + + +MDSTEP: 3 +LATTICE_CONSTANT: 10.200000000000 +LATTICE_VECTORS + 0.500000000000 0.500000000000 0.000000000000 + 0.500000000000 0.000000000000 0.500000000000 + 0.000000000000 0.500000000000 0.500000000000 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 Si 0.994451593844 0.503106810892 0.500786060548 0.204324467775 -0.117398116295 -0.052955519257 + 1 Si 0.246548406156 0.251893189108 0.250213939451 -0.204324467775 0.117398116295 0.052955519257 + + diff --git a/tests/abacus.md.nostress/OUT.autotest/running_md.log b/tests/abacus.md.nostress/OUT.autotest/running_md.log new file mode 100644 index 000000000..1f5269321 --- /dev/null +++ b/tests/abacus.md.nostress/OUT.autotest/running_md.log @@ -0,0 +1,527 @@ + + WELCOME TO ABACUS + + 'Atomic-orbital Based Ab-initio Computation at UStc' + + Website: http://abacus.ustc.edu.cn/ + + Version: Parallel, in development + Processor Number is 1 + Start Time is Thu Jun 9 13:13:06 2022 + + ------------------------------------------------------------------------------------ + + READING GENERAL INFORMATION + global_out_dir = OUT.autotest/ + global_in_card = INPUT + pseudo_dir = + orbital_dir = + pseudo_type = auto + DRANK = 1 + DSIZE = 1 + DCOLOR = 1 + GRANK = 1 + GSIZE = 1 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading atom information in unitcell: | + | From the input file and the structure file we know the number of | + | different elments in this unitcell, then we list the detail | + | information for each element, especially the zeta and polar atomic | + | orbital number for each element. The total atom number is counted. | + | We calculate the nearest atom distance for each atom and show the | + | Cartesian and Direct coordinates for each atom. We list the file | + | address for atomic orbitals. The volume and the lattice vectors | + | in real and reciprocal space is also shown. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + READING UNITCELL INFORMATION + ntype = 1 + atom label for species 1 = Si + lattice constant (Bohr) = 10.2 + lattice constant (Angstrom) = 5.39761 + + READING ATOM TYPE 1 + atom label = Si + L=0, number of zeta = 1 + L=1, number of zeta = 1 + L=2, number of zeta = 1 + number of atom for this type = 2 + start magnetization = FALSE + start magnetization = FALSE + + TOTAL ATOM NUMBER = 2 + + CARTESIAN COORDINATES ( UNIT = 10.2 Bohr ). + atom x y z mag vx vy vz + tauc_Si1 0 0 0 0 -0 0 0 + tauc_Si2 0.241 0.255 0.250999999999 0 0 -0 -0 + + + Volume (Bohr^3) = 265.302 + Volume (A^3) = 39.3136533177 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +0.5 +0.5 +0 + +0.5 +0 +0.5 + +0 +0.5 +0.5 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +1 +1 -1 + +1 -1 +1 + -1 +1 +1 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading pseudopotentials files: | + | The pseudopotential file is in UPF format. The 'NC' indicates that | + | the type of pseudopotential is 'norm conserving'. Functional of | + | exchange and correlation is decided by 4 given parameters in UPF | + | file. We also read in the 'core correction' if there exists. | + | Also we can read the valence electrons number and the maximal | + | angular momentum used in this pseudopotential. We also read in the | + | trail wave function, trail atomic density and local-pseudopotential| + | on logrithmic grid. The non-local pseudopotential projector is also| + | read in if there is any. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is ../tools/PP_ORB/Si_ONCV_PBE-1.0.upf + pseudopotential type = NC + exchange-correlation functional = PBE + nonlocal core correction = 0 + valence electrons = 4 + lmax = 1 + number of zeta = 0 + number of projectors = 4 + L of projector = 0 + L of projector = 0 + L of projector = 1 + L of projector = 1 + initial pseudo atomic orbital number = 0 + NLOCAL = 18 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of charge/potential: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane waves | + | is 'npw' in each processor. | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP THE PLANE WAVE BASIS + energy cutoff for charge/potential (unit:Ry) = 80 + use input fft dimensions for wave functions. + [fft grid for charge/potential] = 24, 24, 24 + [fft grid division] = 1, 1, 1 + [big fft grid for charge/potential] = 24, 24, 24 + nbxx = 13824 + nrxx = 13824 + + SETUP PLANE WAVES FOR CHARGE/POTENTIAL + number of plane waves = 3143 + number of sticks = 283 + + PARALLEL PW FOR CHARGE/POTENTIAL + PROC COLUMNS(POT) PW + 1 283 3143 + --------------- sum ------------------- + 1 283 3143 + number of |g| = 72 + max |g| = 208 + min |g| = 0 + + SETUP THE ELECTRONS NUMBER + electron number of element Si = 4 + total electron number of element Si = 8 + occupied bands = 4 + NBANDS = 8 + DONE : SETUP UNITCELL Time : 0.0560910534114 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup K-points | + | We setup the k-points according to input parameters. | + | The reduced k-points are set according to symmetry operations. | + | We treat the spin as another set of k-points. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP K-POINTS + nspin = 1 + Input type of k points = Monkhorst-Pack(Gamma) + nkstot = 8 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 0.125 + 2 0.5 0 0 0.125 + 3 0 0.5 0 0.125 + 4 0.5 0.5 0 0.125 + 5 0 0 0.5 0.125 + 6 0.5 0 0.5 0.125 + 7 0 0.5 0.5 0.125 + 8 0.5 0.5 0.5 0.125 + + k-point number in this process = 8 + minimum distributed K point number = 8 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0 0 0 0.25 + 2 0.5 0.5 -0.5 0.25 + 3 0.5 -0.5 0.5 0.25 + 4 1 0 0 0.25 + 5 -0.5 0.5 0.5 0.25 + 6 0 1 0 0.25 + 7 0 0 1 0.25 + 8 0.5 0.5 0.5 0.25 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 0.25 + 2 0.5 0 0 0.25 + 3 0 0.5 0 0.25 + 4 0.5 0.5 0 0.25 + 5 0 0 0.5 0.25 + 6 0.5 0 0.5 0.25 + 7 0 0.5 0.5 0.25 + 8 0.5 0.5 0.5 0.25 + DONE : INIT K-POINTS Time : 0.0567067414522 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of wave functions: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane wave of | + | each k-point is 'npwk[ik]' in each processor | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP PLANE WAVES FOR WAVE FUNCTIONS + energy cutoff for wavefunc (unit:Ry) = 20 + [fft grid for wave functions] = 24, 24, 24 + number of plane waves = 609 + number of sticks = 91 + + PARALLEL PW FOR WAVE FUNCTIONS + PROC COLUMNS(POT) PW + 1 91 609 + --------------- sum ------------------- + 1 91 609 + DONE : INIT PLANEWAVE Time : 0.0586343016475 (SEC) + + DONE : INIT CHARGE Time : 0.0770398713648 (SEC) + + npwx = 411 + + SETUP NONLOCAL PSEUDOPOTENTIALS IN PLANE WAVE BASIS + Si non-local projectors: + projector 1 L=0 + projector 2 L=0 + projector 3 L=1 + projector 4 L=1 + TOTAL NUMBER OF NONLOCAL PROJECTORS = 16 + DONE : LOCAL POTENTIAL Time : 0.0790216308087 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 0.0908586103469 (SEC) + + init_chg = atomic + DONE : INIT POTENTIAL Time : 0.119327 (SEC) + + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.01 + max q = 542 + + number of pseudo atomic orbitals for Si is 0 + DONE : INIT BASIS Time : 0.188532 (SEC) + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 0 + ------------------------------------------- + + PW ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- + + Density error is 0.108050977159 + + PW ALGORITHM --------------- ION= 1 ELEC= 2-------------------------------- + + Density error is 0.00433478793135 + + PW ALGORITHM --------------- ION= 1 ELEC= 3-------------------------------- + + Density error is 0.000134739737693 + + PW ALGORITHM --------------- ION= 1 ELEC= 4-------------------------------- + + Density error is 1.46497067882e-05 + + PW ALGORITHM --------------- ION= 1 ELEC= 5-------------------------------- + + Density error is 5.9940961597e-07 + + PW ALGORITHM --------------- ION= 1 ELEC= 6-------------------------------- + + Density error is 4.85331534904e-08 + + PW ALGORITHM --------------- ION= 1 ELEC= 7-------------------------------- + + Density error is 2.82302502273e-09 + + PW ALGORITHM --------------- ION= 1 ELEC= 8-------------------------------- + + Density error is 6.09165139828e-11 + + charge density convergence is achieved + final etot is -211.771846025 eV + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Si1 -0.88536267 +0.50046739 +0.15023961 + Si2 +0.88536267 -0.50046739 -0.15023961 + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature + -7.782469 -7.782469 0 0 + ------------------------------------------------------------------------------------------------ + + + LARGEST GRAD (eV/A) : 0.88536273 + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 1 + ------------------------------------------- + + PW ALGORITHM --------------- ION=2 ELEC=1 -------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.08 > DRHO=9.38864e-06 + Origin diag_ethr = 0.01 + New diag_ethr = 1.17358e-07 + + Density error is 2.53667694344e-06 + + PW ALGORITHM --------------- ION=2 ELEC=2 -------------------------------- + + Density error is 2.28596275709e-07 + + PW ALGORITHM --------------- ION=2 ELEC=3 -------------------------------- + + Density error is 1.09611454258e-09 + + PW ALGORITHM --------------- ION=2 ELEC=4 -------------------------------- + + Density error is 1.16027364188e-10 + + charge density convergence is achieved + final etot is -211.781119663 eV + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Si1 -0.72880473 +0.40857872 +0.10704247 + Si2 +0.72880473 -0.40857872 -0.10704247 + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature + -7.7824997 -7.7828098 0.0003100856 65.278113 + ------------------------------------------------------------------------------------------------ + + + LARGEST GRAD (eV/A) : 0.72880478 + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 2 + ------------------------------------------- + + PW ALGORITHM --------------- ION=3 ELEC=1 -------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.08 > DRHO=5.29133e-05 + Origin diag_ethr = 0.01 + New diag_ethr = 6.61416e-07 + + Density error is 1.76079784755e-05 + + PW ALGORITHM --------------- ION=3 ELEC=2 -------------------------------- + + Density error is 1.54869752683e-06 + + PW ALGORITHM --------------- ION=3 ELEC=3 -------------------------------- + + Density error is 5.21746321277e-09 + + PW ALGORITHM --------------- ION=3 ELEC=4 -------------------------------- + + Density error is 6.06706894933e-10 + + charge density convergence is achieved + final etot is -211.796816626 eV + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Si1 -0.31603885 +0.17161348 +0.01480266 + Si2 +0.31603885 -0.17161348 -0.01480266 + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature + -7.7825506 -7.7833867 0.00083609165 176.01103 + ------------------------------------------------------------------------------------------------ + + + LARGEST GRAD (eV/A) : 0.31603887 + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 3 + ------------------------------------------- + + PW ALGORITHM --------------- ION=4 ELEC=1 -------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.08 > DRHO=8.44133e-05 + Origin diag_ethr = 0.01 + New diag_ethr = 1.05517e-06 + + Density error is 2.78326201367e-05 + + PW ALGORITHM --------------- ION=4 ELEC=2 -------------------------------- + + Density error is 2.45782918146e-06 + + PW ALGORITHM --------------- ION=4 ELEC=3 -------------------------------- + + Density error is 7.86601506443e-09 + + PW ALGORITHM --------------- ION=4 ELEC=4 -------------------------------- + + Density error is 9.90158000398e-10 + + charge density convergence is achieved + final etot is -211.798755244 eV + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Si1 +0.20432445 -0.11739811 -0.05295552 + Si2 -0.20432445 +0.11739811 +0.05295552 + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature + -7.7825562 -7.7834579 0.00090165915 189.81406 + ------------------------------------------------------------------------------------------------ + + + LARGEST GRAD (eV/A) : 0.20432447 + + + -------------------------------------------- + !FINAL_ETOT_IS -211.7987552435292 eV + -------------------------------------------- + + + + + + + |CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%------- + total 2.7171 17 0.16 1e+02 % + Run_pw plane_wave_line 2.7017 1 2.7 99 % + PW_Basis gathers_scatterp 1.3404 3580 0.00037 49 % + Potential v_of_rho 0.25409 24 0.011 9.4 % + XC_Functional v_xc 0.27163 28 0.0097 10 % + PW_Basis gatherp_scatters 1.3094 3249 0.0004 48 % + Hamilt_PW h_psi 1.7435 5100 0.00034 64 % + Hamilt_PW vloc 1.563 5100 0.00031 58 % + PW_Basis_K recip2real 0.78296 7012 0.00011 29 % + PW_Basis_K real2recip 1.3247 3138 0.00042 49 % + Hamilt_PW vnl 0.14363 5100 2.8e-05 5.3 % + Run_MD_PW md_cells_pw 2.5221 1 2.5 93 % + Run_MD_PW md_ions_pw 2.5221 1 2.5 93 % + FIRE setup 0.94517 1 0.95 35 % + MD_func force_stress 1.5034 2 0.75 55 % + ESolver_KS_PW Run 2.3747 4 0.59 87 % + DiagoCG diag 1.4984 184 0.0081 55 % + DiagoIterAssist diagH_subspace 0.36157 160 0.0023 13 % + MD_func md_force_stress 1.0426 2 0.52 38 % + ---------------------------------------------------------------------------------------- + + CLASS_NAME---------|NAME---------------|MEMORY(MB)-------- + 4.003 + ---------------------------------------------------------- + + Start Time : Thu Jun 9 13:13:06 2022 + Finish Time : Thu Jun 9 13:13:08 2022 + Total Time : 0 h 0 mins 2 secs diff --git a/tests/abacus.md.nostress/STRU b/tests/abacus.md.nostress/STRU new file mode 100644 index 000000000..1533a93a6 --- /dev/null +++ b/tests/abacus.md.nostress/STRU @@ -0,0 +1,19 @@ +ATOMIC_SPECIES +Si 1 ../tools/PP_ORB/Si_ONCV_PBE-1.0.upf + +LATTICE_CONSTANT +10.2 + +LATTICE_VECTORS +0.5 0.5 0 #latvec1 +0.5 0 0.5 #latvec2 +0 0.5 0.5 #latvec3 + +ATOMIC_POSITIONS +Cartesian + +Si #label +0 #magnetism +2 #number of atoms +0 0 0 m 1 1 1 v -0 0 0 +0.241 0.255 0.251 m 1 1 1 v 0 -0 -0 diff --git a/tests/abacus.md.nostress/Si_coord b/tests/abacus.md.nostress/Si_coord new file mode 100644 index 000000000..177fd3690 --- /dev/null +++ b/tests/abacus.md.nostress/Si_coord @@ -0,0 +1,8 @@ +0 0 0 +1.30082342 1.37638993 1.3547995 +5.39333633 2.70121816 2.69952857 +1.30509464 1.37397554 1.3540747 +5.38203128 2.70757383 2.70127671 +1.31639969 1.36761987 1.35232656 +5.36765943 2.71557312 2.70304662 +1.33077154 1.35962058 1.35055665 \ No newline at end of file diff --git a/tests/abacus.md.nostress/Si_force b/tests/abacus.md.nostress/Si_force new file mode 100644 index 000000000..ab4566813 --- /dev/null +++ b/tests/abacus.md.nostress/Si_force @@ -0,0 +1,8 @@ +-0.88536273 0.50046742 0.15023962 +0.88536273 -0.50046742 -0.15023962 +-0.72880478 0.40857875 0.10704248 +0.72880478 -0.40857875 -0.10704248 +-0.31603887 0.17161349 0.01480266 +0.31603887 -0.17161349 -0.01480266 +0.20432447 -0.11739812 -0.05295552 +-0.20432447 0.11739812 0.05295552 \ No newline at end of file diff --git a/tests/abacus.md.unconv/INPUT b/tests/abacus.md.unconv/INPUT new file mode 100644 index 000000000..b4864e138 --- /dev/null +++ b/tests/abacus.md.unconv/INPUT @@ -0,0 +1,29 @@ +INPUT_PARAMETERS +calculation md +nbands 8 + +ecutwfc 50.000000 +scf_thr 1.000000e-07 +scf_nmax 100 + +basis_type lcao +dft_functional lda +gamma_only 1 + +mixing_type pulay +mixing_beta 0.400000 +smearing_method gaussian +smearing_sigma 0.020000 + +cal_force 1 +cal_stress 1 + +md_type 0 +md_nstep 10 +md_tfirst 10 +md_dt 1 +chg_extrap second-order + +deepks_scf 1 +deepks_bandgap 0 +deepks_model model.ptg diff --git a/tests/abacus.md.unconv/OUT.ABACUS/MD_dump b/tests/abacus.md.unconv/OUT.ABACUS/MD_dump new file mode 100644 index 000000000..fb5e1b4e2 --- /dev/null +++ b/tests/abacus.md.unconv/OUT.ABACUS/MD_dump @@ -0,0 +1,176 @@ +MDSTEP: 0 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 14.524509151052 0.000000000000 0.000000000000 + -0.014055052628 15.127720223676 0.000000000000 + -0.442369434823 0.417648184158 14.953520775918 +VIRIAL (KBAR) + 0.117880839971 0.348548064508 0.269730962791 + 0.348548064508 -1.559580670587 -1.949852828444 + 0.269730962791 -1.949852828444 -2.332929959367 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 10.872796345708 0.993283528438 3.293903479774 0.203673227663 -0.476188513340 -0.673198308232 + 1 H 10.341931867316 14.686041612304 2.160229648207 -0.497679578285 3.938931579746 4.649209009347 + 2 O 10.133374044868 0.350751910571 3.193008852361 0.294006350622 -3.462743066406 -3.976010701114 + + +MDSTEP: 1 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 14.524509151052 0.000000000000 0.000000000000 + -0.014055052628 15.127720223676 0.000000000000 + -0.442369434823 0.417648184158 14.953520775918 +VIRIAL (KBAR) + -0.052861928550 0.190313757600 0.235641072577 + 0.190313757600 -1.590040770984 -1.856968175095 + 0.235641072577 -1.856968175095 -2.206369542675 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 10.875596899173 0.988023063544 3.294283265923 -0.254022717293 -0.877700208440 -0.747314202230 + 1 H 10.340932440770 14.707241014770 2.180444767744 -0.497860772145 3.864467170520 4.570589962154 + 2 O 10.131572917949 0.334812972999 3.172413946676 0.751883489438 -2.986766962080 -3.823275759924 + + +MDSTEP: 2 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 14.524509151052 0.000000000000 0.000000000000 + -0.014055052628 15.127720223676 0.000000000000 + -0.442369434823 0.417648184158 14.953520775918 +VIRIAL (KBAR) + -0.316210888687 -0.207283827612 0.007046496091 + -0.207283827612 -1.346616360903 -1.287258423394 + 0.007046496091 -1.287258423394 -1.415183801991 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 10.875946508110 0.974294086278 3.287452572336 -1.045230179415 -1.628147086821 -0.958970724628 + 1 H 10.335129392135 14.765726825200 2.244759338627 -0.207420915322 2.933943064626 3.340010877721 + 2 O 10.137026357647 0.290056139835 3.114930069379 1.252651094738 -1.305795977804 -2.381040153093 + + +MDSTEP: 3 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 14.524509151052 0.000000000000 0.000000000000 + -0.014055052628 15.127720223676 0.000000000000 + -0.442369434823 0.417648184158 14.953520775918 +VIRIAL (KBAR) + -0.260134638405 -0.993002747244 -0.895525915647 + -0.993002747244 0.262836092646 1.051311229863 + -0.895525915647 1.051311229863 1.805220211014 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 10.866211187568 0.944855891202 3.271369225774 -1.519717284879 -2.134878371745 -1.173199796326 + 1 H 10.327325037621 14.852520858530 2.341300087841 2.109118093970 -3.394877057008 -5.282580352734 + 2 O 10.154566032703 0.232700301582 3.034472666728 -0.589400809091 5.529755428753 6.455780149060 + + +MDSTEP: 4 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 14.524509151052 0.000000000000 0.000000000000 + -0.014055052628 15.127720223676 0.000000000000 + -0.442369434823 0.417648184158 14.953520775918 +VIRIAL (KBAR) + 0.504846487933 -0.963922770050 -1.396738517223 + -0.963922770050 2.096159352353 2.997442421390 + -1.396738517223 2.997442421390 4.270661113979 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 10.841812836866 0.894819268862 3.243966231690 -0.065851648219 -0.473828154419 -0.442665692581 + 1 H 10.339870561687 14.906559335828 2.386871728651 4.482678409108 -9.390324011782 -13.734305291761 + 2 O 10.166418859339 0.228698446623 3.016304020001 -4.416826760889 9.864152166202 14.176970984342 + + +MDSTEP: 5 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 14.524509151052 0.000000000000 0.000000000000 + -0.014055052628 15.127720223676 0.000000000000 + -0.442369434823 0.417648184158 14.953520775918 +VIRIAL (KBAR) + 2.301988732603 2.106077476560 0.632201255105 + 2.106077476560 1.094304604347 -0.313178332666 + 0.632201255105 -0.313178332666 -0.819241722779 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 10.816779114892 0.840210903747 3.212292166621 6.855059278224 5.454541643043 1.016758449181 + 1 H 10.395667320285 14.869995037486 2.299927582003 -0.960810002863 1.486842944666 2.333454697801 + 2 O 10.135655822714 0.319871110080 3.134922231718 -5.894249275361 -6.941384587709 -3.350213146982 + + +MDSTEP: 6 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 14.524509151052 0.000000000000 0.000000000000 + -0.014055052628 15.127720223676 0.000000000000 + -0.442369434823 0.417648184158 14.953520775918 +VIRIAL (KBAR) + 0.224387150431 1.128837044998 1.081862730682 + 1.128837044998 -0.268818497136 -1.093793836625 + 1.081862730682 -1.093793836625 -2.004917355086 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 10.857886603488 0.838230819836 3.190428320831 1.363129257990 1.501361774798 0.692219305499 + 1 H 10.442193679586 14.847776580413 2.235497831256 -2.370639635238 2.295060837375 4.247420933792 + 2 O 10.048021974818 0.344069651064 3.221215828255 1.007510377248 -3.796422612173 -4.939640239291 + + +MDSTEP: 7 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 14.524509151052 0.000000000000 0.000000000000 + -0.014055052628 15.127720223676 0.000000000000 + -0.442369434823 0.417648184158 14.953520775918 +VIRIAL (KBAR) + -1.914534915401 0.160753699840 1.525216417878 + 0.160753699840 -0.780431878582 -0.977244043867 + 1.525216417878 -0.977244043867 -2.191357680684 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 10.912146278758 0.850736662489 3.175243370290 -2.896292249377 -0.849289935513 1.095057694700 + 1 H 10.465846863187 14.847702075120 2.212049427419 -2.832220895025 2.019939251673 4.270685618311 + 2 O 9.970109115947 0.331638313704 3.259849182634 5.728513144402 -1.170649316160 -5.365743313011 + + +MDSTEP: 8 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 14.524509151052 0.000000000000 0.000000000000 + -0.014055052628 15.127720223676 0.000000000000 + -0.442369434823 0.417648184158 14.953520775918 +VIRIAL (KBAR) + -2.513125907165 -0.154419226124 1.580371274213 + -0.154419226124 -0.825335562412 -0.815094290966 + 1.580371274213 -0.815094290966 -2.050106792249 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 10.938461005959 0.855048109998 3.170624111252 -3.822684404614 -1.352624889240 1.151176221490 + 1 H 10.462173292782 14.867117004122 2.229806840379 -2.984053847480 1.788365306177 4.125001485576 + 2 O 9.947467959151 0.307911937194 3.246711028711 6.806738252094 -0.435740416937 -5.276177707066 + + +MDSTEP: 9 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 14.524509151052 0.000000000000 0.000000000000 + -0.014055052628 15.127720223676 0.000000000000 + -0.442369434823 0.417648184158 14.953520775918 +VIRIAL (KBAR) + -1.921730659733 -0.250128628384 1.045305625840 + -0.250128628384 -0.550642430618 -0.443385704265 + 1.045305625840 -0.443385704265 -1.253788166285 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 10.927892467255 0.846308722497 3.177112004724 -3.263179899026 -1.178327094849 0.932844111407 + 1 H 10.429708004337 14.903787020423 2.287364433146 -2.485295875334 1.119241763062 3.025686004957 + 2 O 9.990501786298 0.279981308393 3.182665542472 5.748475774360 0.059085331787 -3.958530116363 + + +MDSTEP: 10 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 14.524509151052 0.000000000000 0.000000000000 + -0.014055052628 15.127720223676 0.000000000000 + -0.442369434823 0.417648184158 14.953520775918 +VIRIAL (KBAR) + 0.125490523345 -0.470583331016 -0.646063109567 + -0.470583331016 0.977542641385 1.479381534553 + -0.646063109567 1.479381534553 2.154282026823 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 10.885839055837 0.826200216607 3.192600467891 -0.652935734428 0.144670019023 0.624517068595 + 1 H 10.373263276599 14.951256068815 2.374115432862 1.613773327904 -3.964330561830 -5.728774672298 + 2 O 10.088999925455 0.252620765891 3.080426079588 -0.960837593476 3.819660542807 5.104257603703 + + diff --git a/tests/abacus.md.unconv/OUT.ABACUS/running_md.log b/tests/abacus.md.unconv/OUT.ABACUS/running_md.log new file mode 100644 index 000000000..cb5231730 --- /dev/null +++ b/tests/abacus.md.unconv/OUT.ABACUS/running_md.log @@ -0,0 +1,5035 @@ + + WELCOME TO ABACUS v3.0 + + 'Atomic-orbital Based Ab-initio Computation at UStc' + + Website: http://abacus.ustc.edu.cn/ + + Version: Parallel, in development + Processor Number is 8 + Start Time is Fri Oct 28 10:37:22 2022 + + ------------------------------------------------------------------------------------ + + READING GENERAL INFORMATION + global_out_dir = OUT.ABACUS/ + global_in_card = INPUT + pseudo_dir = + orbital_dir = + DRANK = 1 + DSIZE = 8 + DCOLOR = 1 + GRANK = 1 + GSIZE = 1 + The esolver type has been set to : ksdft_lcao + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading atom information in unitcell: | + | From the input file and the structure file we know the number of | + | different elments in this unitcell, then we list the detail | + | information for each element, especially the zeta and polar atomic | + | orbital number for each element. The total atom number is counted. | + | We calculate the nearest atom distance for each atom and show the | + | Cartesian and Direct coordinates for each atom. We list the file | + | address for atomic orbitals. The volume and the lattice vectors | + | in real and reciprocal space is also shown. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + READING UNITCELL INFORMATION + ntype = 2 + atom label for species 1 = H + atom label for species 2 = O + lattice constant (Bohr) = 1.88973 + lattice constant (Angstrom) = 1 + + READING ATOM TYPE 1 + atom label = H + L=0, number of zeta = 2 + L=1, number of zeta = 1 + number of atom for this type = 2 + start magnetization = FALSE + start magnetization = FALSE + + READING ATOM TYPE 2 + atom label = O + L=0, number of zeta = 2 + L=1, number of zeta = 2 + L=2, number of zeta = 1 + number of atom for this type = 1 + start magnetization = FALSE + + TOTAL ATOM NUMBER = 3 + + CARTESIAN COORDINATES ( UNIT = 1.88973 Bohr ). + atom x y z mag vx vy vz + tauc_H1 10.8727963457 0.993283528438 3.29390347977 0 0 0 0 + tauc_H2 10.3419318673 14.6860416123 2.16022964821 0 0 0 0 + tauc_O1 10.1333740449 0.350751910571 3.19300885236 0 0 0 0 + + + READING ORBITAL FILE NAMES FOR LCAO + orbital file: H_gga_6au_60Ry_2s1p.orb + orbital file: O_gga_6au_60Ry_2s2p1d.orb + + Volume (Bohr^3) = 22172.5176163 + Volume (A^3) = 3285.62419713 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +14.5245091511 +0 +0 + -0.0140550526276 +15.1277202237 +0 + -0.442369434823 +0.417648184158 +14.9535207759 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.0688491424805 +6.39672274884e-05 +0.00203497496722 + +0 +0.0661038137415 -0.00184626337762 + +0 -0 +0.0668738830798 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading pseudopotentials files: | + | The pseudopotential file is in UPF format. The 'NC' indicates that | + | the type of pseudopotential is 'norm conserving'. Functional of | + | exchange and correlation is decided by 4 given parameters in UPF | + | file. We also read in the 'core correction' if there exists. | + | Also we can read the valence electrons number and the maximal | + | angular momentum used in this pseudopotential. We also read in the | + | trail wave function, trail atomic density and local-pseudopotential| + | on logrithmic grid. The non-local pseudopotential projector is also| + | read in if there is any. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is H_ONCV_PBE-1.0.upf + pseudopotential type = NC + exchange-correlation functional = PBE + nonlocal core correction = 0 + valence electrons = 1 + lmax = 0 + number of zeta = 0 + number of projectors = 2 + L of projector = 0 + L of projector = 0 + + In Pseudopot_upf::read_pseudo_header : dft_functional from INPUT does not match that in pseudopot file + Please make sure this is what you need + XC functional updated to : lda + exchange-correlation functional = LDA + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is O_ONCV_PBE-1.0.upf + pseudopotential type = NC + exchange-correlation functional = PBE + nonlocal core correction = 0 + valence electrons = 6 + lmax = 1 + number of zeta = 0 + number of projectors = 4 + L of projector = 0 + L of projector = 0 + L of projector = 1 + L of projector = 1 + + In Pseudopot_upf::read_pseudo_header : dft_functional from INPUT does not match that in pseudopot file + Please make sure this is what you need + XC functional updated to : lda + exchange-correlation functional = LDA + initial pseudo atomic orbital number = 0 + NLOCAL = 23 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of charge/potential: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane waves | + | is 'npw' in each processor. | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP THE PLANE WAVE BASIS + energy cutoff for charge/potential (unit:Ry) = 200 + [fft grid for charge/potential] = 128, 144, 128 + [fft grid division] = 2, 2, 2 + [big fft grid for charge/potential] = 64, 72, 64 + nbxx = 36864 + nrxx = 294912 + + SETUP PLANE WAVES FOR CHARGE/POTENTIAL + number of plane waves = 1059123 + number of sticks = 12499 + + PARALLEL PW FOR CHARGE/POTENTIAL + PROC COLUMNS(POT) PW + 1 1562 132390 + 2 1562 132390 + 3 1563 132391 + 4 1563 132391 + 5 1562 132390 + 6 1562 132390 + 7 1562 132390 + 8 1563 132391 + --------------- sum ------------------- + 8 12499 1059123 + number of |g| = 124423 + max |g| = 18.0911730027 + min |g| = 0.00474434963522 + + SETUP THE ELECTRONS NUMBER + electron number of element H = 1 + total electron number of element H = 2 + electron number of element O = 6 + total electron number of element O = 6 + occupied bands = 4 + NLOCAL = 23 + NBANDS = 8 + NBANDS = 8 + DONE : SETUP UNITCELL Time : 0.0987153092179 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup K-points | + | We setup the k-points according to input parameters. | + | The reduced k-points are set according to symmetry operations. | + | We treat the spin as another set of k-points. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP K-POINTS + nspin = 1 + Input type of k points = Monkhorst-Pack(Gamma) + nkstot = 1 + nkstot_ibz = 1 + IBZ DirectX DirectY DirectZ Weight ibz2bz + 1 0 0 0 1 0 + nkstot now = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 1 + + k-point number in this process = 1 + minimum distributed K point number = 1 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0 0 0 2 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 2 + DONE : INIT K-POINTS Time : 0.0991557371016 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup numerical orbitals: | + | This part setup: numerical atomic orbitals, non-local projectors | + | and neutral potential (1D). The atomic orbitals information | + | including the radius, angular momentum and zeta number. | + | The neutral potential is the sum of local part of pseudopotential | + | and potential given by atomic charge, they will cancel out beyond | + | a certain radius cutoff, because the Z/r character. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP ONE DIMENSIONAL ORBITALS/POTENTIAL + delta k (1/Bohr) = 0.01 + delta r (Bohr) = 0.01 + dr_uniform (Bohr) = 0.001 + rmax (Bohr) = 30 + kmesh = 711 + ORBITAL L N nr dr RCUT CHECK_UNIT NEW_UNIT + 1 0 0 601 0.01 6 1 1 + 2 0 1 601 0.01 6 1 1 + 3 1 0 601 0.01 6 1 1 + ORBITAL L N nr dr RCUT CHECK_UNIT NEW_UNIT + 1 0 0 601 0.01 6 1 1 + 2 0 1 601 0.01 6 1 1 + 3 1 0 601 0.01 6 1 1 + 4 1 1 601 0.01 6 1 1 + 5 2 0 601 0.01 6 1 1 + DESCRIPTOR L N nr dr RCUT CHECK_UNIT NEW_UNIT + 1 0 0 205 0.01 2.04 0.405 1 + 2 0 1 205 0.01 2.04 0.101 1 + 3 1 0 205 0.01 2.04 0.189 1 + 4 1 1 205 0.01 2.04 0.0659 1 + 5 2 0 205 0.01 2.04 0.11 1 + 6 2 1 205 0.01 2.04 0.0466 1 + SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS + SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS + max number of nonlocal projetors among all species is 4 + + SETUP THE TWO-CENTER INTEGRATION TABLES + + SETUP THE DIVISION OF H/S MATRIX + divide the H&S matrix using 2D block algorithms. + nb2d = 1 + trace_loc_row dimension = 23 + trace_loc_col dimension = 23 + nloc = 72 + Initialize the descriptor index for DeePKS (lcao line) + lmax of descriptor = 2 + nmax of descriptor= 2 + total basis (all atoms) for descriptor= + Type 1 number_of_atoms 2 + Type 2 number_of_atoms 1 + descriptors_per_atom 18 + total_descriptors 54 + DONE : INIT CHARGE Time : 1.57 (SEC) + + init_chg = atomic + DONE : INIT POTENTIAL Time : 4.4493 (SEC) + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 0 + ------------------------------------------- + searching radius is (Bohr)) = 12.01 + searching radius unit is (Bohr)) = 1.88973 + enter setAlltoallvParameter, nblk = 1 +checkpoint 2 + pnum = 0 + prow = 0 + pcol = 0 + nRow_in_proc = 12 + nCol_in_proc = 6 + pnum = 1 + prow = 0 + pcol = 1 + nRow_in_proc = 12 + nCol_in_proc = 6 + pnum = 2 + prow = 0 + pcol = 2 + nRow_in_proc = 12 + nCol_in_proc = 6 + pnum = 3 + prow = 0 + pcol = 3 + nRow_in_proc = 12 + nCol_in_proc = 5 + pnum = 4 + prow = 1 + pcol = 0 + nRow_in_proc = 11 + nCol_in_proc = 6 + pnum = 5 + prow = 1 + pcol = 1 + nRow_in_proc = 11 + nCol_in_proc = 6 + pnum = 6 + prow = 1 + pcol = 2 + nRow_in_proc = 11 + nCol_in_proc = 6 + pnum = 7 + prow = 1 + pcol = 3 + nRow_in_proc = 11 + nCol_in_proc = 5 +receiver_size is 529 ; receiver_size of each process is: +72 72 72 60 66 66 66 55 +sender_size is 302 ; sender_size of each process is: +72 72 72 50 0 0 0 36 + + LCAO ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- + +vlocal exchange index is built + buffer size(M): = 0 + buffer index size(M): = 0 + vlocal data are put in sender_buffer, size(M): = 0 + vlocal data are exchanged, received size(M): = 0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = 1 + number of non-zero elements in sender_buffer = 302 + sender_size = 302 + last sender_buffer = 0.000228498 + number of non-zero elements in receiver_buffer = 529 + receiver_size = 529 + last receiver_buffer = 4.1469e-05 + + Density error is 0.215551670516 + + LCAO ALGORITHM --------------- ION= 1 ELEC= 2-------------------------------- + vlocal data are put in sender_buffer, size(M): = 0 + vlocal data are exchanged, received size(M): = 0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = 1 + number of non-zero elements in sender_buffer = 302 + sender_size = 302 + last sender_buffer = 0.000434249282145 + number of non-zero elements in receiver_buffer = 529 + receiver_size = 529 + last receiver_buffer = 0.000162124929476 + + Density error is 0.111411353552 + + LCAO ALGORITHM --------------- ION= 1 ELEC= 3-------------------------------- + vlocal data are put in sender_buffer, size(M): = 0 + vlocal data are exchanged, received size(M): = 0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = 1 + number of non-zero elements in sender_buffer = 302 + sender_size = 302 + last sender_buffer = 0.000443877018971 + number of non-zero elements in receiver_buffer = 529 + receiver_size = 529 + last receiver_buffer = 0.000180194960199 + + Density error is 0.0707925955392 + + LCAO ALGORITHM --------------- ION= 1 ELEC= 4-------------------------------- + vlocal data are put in sender_buffer, size(M): = 0 + vlocal data are exchanged, received size(M): = 0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = 1 + number of non-zero elements in sender_buffer = 302 + sender_size = 302 + last sender_buffer = 0.00050099701803 + number of non-zero elements in receiver_buffer = 529 + receiver_size = 529 + last receiver_buffer = 0.000240183215032 + + Density error is 0.0048756009633 + + LCAO ALGORITHM --------------- ION= 1 ELEC= 5-------------------------------- + vlocal data are put in sender_buffer, size(M): = 0 + vlocal data are exchanged, received size(M): = 0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = 1 + number of non-zero elements in sender_buffer = 302 + sender_size = 302 + last sender_buffer = 0.000478170151511 + number of non-zero elements in receiver_buffer = 529 + receiver_size = 529 + last receiver_buffer = 0.000224066377643 + + Density error is 0.00166678072552 + + LCAO ALGORITHM --------------- ION= 1 ELEC= 6-------------------------------- + vlocal data are put in sender_buffer, size(M): = 0 + vlocal data are exchanged, received size(M): = 0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = 1 + number of non-zero elements in sender_buffer = 302 + sender_size = 302 + last sender_buffer = 0.000472736097633 + number of non-zero elements in receiver_buffer = 529 + receiver_size = 529 + last receiver_buffer = 0.000220633672259 + + Density error is 0.000450591596517 + + LCAO ALGORITHM --------------- ION= 1 ELEC= 7-------------------------------- + vlocal data are put in sender_buffer, size(M): = 0 + vlocal data are exchanged, received size(M): = 0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = 1 + number of non-zero elements in sender_buffer = 302 + sender_size = 302 + last sender_buffer = 0.000473022689523 + number of non-zero elements in receiver_buffer = 529 + receiver_size = 529 + last receiver_buffer = 0.000221212357895 + + Density error is 8.87538780553e-05 + + LCAO ALGORITHM --------------- ION= 1 ELEC= 8-------------------------------- + vlocal data are put in sender_buffer, size(M): = 0 + vlocal data are exchanged, received size(M): = 0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = 1 + number of non-zero elements in sender_buffer = 302 + sender_size = 302 + last sender_buffer = 0.000473012898172 + number of non-zero elements in receiver_buffer = 529 + receiver_size = 529 + last receiver_buffer = 0.000221137913467 + + Density error is 2.71962286254e-05 + + LCAO ALGORITHM --------------- ION= 1 ELEC= 9-------------------------------- + vlocal data are put in sender_buffer, size(M): = 0 + vlocal data are exchanged, received size(M): = 0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = 1 + number of non-zero elements in sender_buffer = 302 + sender_size = 302 + last sender_buffer = 0.000472989998119 + number of non-zero elements in receiver_buffer = 529 + receiver_size = 529 + last receiver_buffer = 0.000221121976389 + + Density error is 7.07506529074e-06 + + LCAO ALGORITHM --------------- ION= 1 ELEC= 10-------------------------------- + vlocal data are put in sender_buffer, size(M): = 0 + vlocal data are exchanged, received size(M): = 0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = 1 + number of non-zero elements in sender_buffer = 302 + sender_size = 302 + last sender_buffer = 0.000472998128219 + number of non-zero elements in receiver_buffer = 529 + receiver_size = 529 + last receiver_buffer = 0.000221127907626 + + Density error is 5.3396753095e-07 + + LCAO ALGORITHM --------------- ION= 1 ELEC= 11-------------------------------- + vlocal data are put in sender_buffer, size(M): = 0 + vlocal data are exchanged, received size(M): = 0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = 1 + number of non-zero elements in sender_buffer = 302 + sender_size = 302 + last sender_buffer = 0.000472998596312 + number of non-zero elements in receiver_buffer = 529 + receiver_size = 529 + last receiver_buffer = 0.000221128485462 + + Density error is 2.09429973819e-07 + + LCAO ALGORITHM --------------- ION= 1 ELEC= 12-------------------------------- + vlocal data are put in sender_buffer, size(M): = 0 + vlocal data are exchanged, received size(M): = 0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = 1 + number of non-zero elements in sender_buffer = 302 + sender_size = 302 + last sender_buffer = 0.000472998601303 + number of non-zero elements in receiver_buffer = 529 + receiver_size = 529 + last receiver_buffer = 0.000221128462355 + + Density error is 2.7186595854e-08 + + charge density convergence is achieved + final etot is -464.873809909 eV + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.20367321 -0.47618848 -0.67319826 + H2 -0.49767955 +3.9389313 +4.6492087 + O1 +0.29400633 -3.4627428 -3.9760104 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +0.117881 +0.348548 +0.269731 + +0.348548 -1.559581 -1.949853 + +0.269731 -1.949853 -2.332930 + TOTAL-PRESSURE: -1.258210 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -17.083696 -17.083791 +9.5004463e-05 +10 -1.2573695 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -1.2573695 Kbar +Virial Term is -1.2582099 Kbar +Kenetic Term is +0.00084041896 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + ++0.118671 +0.34830674 +0.27013745 ++0.34830674 -1.5588633 -1.9506966 ++0.27013745 -1.9506966 -2.3319162 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 1 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +12.01 + searching radius unit is (Bohr)) = +1.88973 + enter setAlltoallvParameter, nblk = +1 +checkpoint 2 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +12 + nCol_in_proc = +6 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +12 + nCol_in_proc = +6 + pnum = +2 + prow = +0 + pcol = +2 + nRow_in_proc = +12 + nCol_in_proc = +6 + pnum = +3 + prow = +0 + pcol = +3 + nRow_in_proc = +12 + nCol_in_proc = +5 + pnum = +4 + prow = +1 + pcol = +0 + nRow_in_proc = +11 + nCol_in_proc = +6 + pnum = +5 + prow = +1 + pcol = +1 + nRow_in_proc = +11 + nCol_in_proc = +6 + pnum = +6 + prow = +1 + pcol = +2 + nRow_in_proc = +11 + nCol_in_proc = +6 + pnum = +7 + prow = +1 + pcol = +3 + nRow_in_proc = +11 + nCol_in_proc = +5 +receiver_size is +529 ; receiver_size of each process is: ++72 +72 +72 +60 +66 +66 +66 +55 +sender_size is +302 ; sender_size of each process is: ++72 +72 +72 +50 +0 +0 +0 +36 + + LCAO ALGORITHM --------------- ION=+2 ELEC=+1 -------------------------------- + +vlocal exchange index is built + buffer size(M): = 0 + buffer index size(M): = 0 + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +302 + sender_size = +302 + last sender_buffer = +0.000505753 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000279413 + + Density error is +0.0119387896885 + + LCAO ALGORITHM --------------- ION=+2 ELEC=+2 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +302 + sender_size = +302 + last sender_buffer = +0.00049112904117 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.00025999978585 + + Density error is +0.00593599512564 + + LCAO ALGORITHM --------------- ION=+2 ELEC=+3 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +302 + sender_size = +302 + last sender_buffer = +0.000482669457098 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000250368527462 + + Density error is +0.00231707307531 + + LCAO ALGORITHM --------------- ION=+2 ELEC=+4 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +302 + sender_size = +302 + last sender_buffer = +0.000482133796456 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000249291012 + + Density error is +0.000644671621461 + + LCAO ALGORITHM --------------- ION=+2 ELEC=+5 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +302 + sender_size = +302 + last sender_buffer = +0.000483256470086 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000250628422739 + + Density error is +4.0788869485e-05 + + LCAO ALGORITHM --------------- ION=+2 ELEC=+6 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +302 + sender_size = +302 + last sender_buffer = +0.000483422790139 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000250737960387 + + Density error is +1.00285806757e-05 + + LCAO ALGORITHM --------------- ION=+2 ELEC=+7 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +302 + sender_size = +302 + last sender_buffer = +0.00048344369458 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000250754693923 + + Density error is +2.59393303922e-06 + + LCAO ALGORITHM --------------- ION=+2 ELEC=+8 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +302 + sender_size = +302 + last sender_buffer = +0.000483432646494 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000250748074125 + + Density error is +3.64271001892e-07 + + LCAO ALGORITHM --------------- ION=+2 ELEC=+9 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +302 + sender_size = +302 + last sender_buffer = +0.000483432996126 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000250748308342 + + Density error is +7.8274931146e-08 + + charge density convergence is achieved + final etot is -465.184893576 eV + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.2540227 -0.87770015 -0.74731415 + H2 -0.49786074 +3.8644669 +4.5705897 + O1 +0.75188344 -2.9867668 -3.8232755 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.052862 +0.190314 +0.235641 + +0.190314 -1.590041 -1.856968 + +0.235641 -1.856968 -2.206370 + TOTAL-PRESSURE: -1.283091 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -17.083917 -17.095223 +0.011305955 +1190.0447 -1.1830771 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -1.1830771 Kbar +Virial Term is -1.2830907 Kbar +Kenetic Term is +0.10001361 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + +-0.051983342 +0.17990822 +0.22451605 ++0.17990822 -1.4587099 -1.7104374 ++0.22451605 -1.7104374 -2.0385382 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 2 + ------------------------------------------- + first order charge density extrapolation ! + searching radius is (Bohr)) = +12.01 + searching radius unit is (Bohr)) = +1.88973 + enter setAlltoallvParameter, nblk = +1 +checkpoint 2 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +12 + nCol_in_proc = +6 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +12 + nCol_in_proc = +6 + pnum = +2 + prow = +0 + pcol = +2 + nRow_in_proc = +12 + nCol_in_proc = +6 + pnum = +3 + prow = +0 + pcol = +3 + nRow_in_proc = +12 + nCol_in_proc = +5 + pnum = +4 + prow = +1 + pcol = +0 + nRow_in_proc = +11 + nCol_in_proc = +6 + pnum = +5 + prow = +1 + pcol = +1 + nRow_in_proc = +11 + nCol_in_proc = +6 + pnum = +6 + prow = +1 + pcol = +2 + nRow_in_proc = +11 + nCol_in_proc = +6 + pnum = +7 + prow = +1 + pcol = +3 + nRow_in_proc = +11 + nCol_in_proc = +5 +receiver_size is +529 ; receiver_size of each process is: ++72 +72 +72 +60 +66 +66 +66 +55 +sender_size is +302 ; sender_size of each process is: ++72 +72 +72 +50 +0 +0 +0 +36 + + LCAO ALGORITHM --------------- ION=+3 ELEC=+1 -------------------------------- + +vlocal exchange index is built + buffer size(M): = 0 + buffer index size(M): = 0 + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +302 + sender_size = +302 + last sender_buffer = +0.000605504 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000428331 + + Density error is +0.0264280404041 + + LCAO ALGORITHM --------------- ION=+3 ELEC=+2 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +302 + sender_size = +302 + last sender_buffer = +0.000564200356588 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000386179820864 + + Density error is +0.0112903143226 + + LCAO ALGORITHM --------------- ION=+3 ELEC=+3 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +302 + sender_size = +302 + last sender_buffer = +0.00054518650655 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000368371742992 + + Density error is +0.00572100397965 + + LCAO ALGORITHM --------------- ION=+3 ELEC=+4 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +302 + sender_size = +302 + last sender_buffer = +0.000535430638756 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000359464908473 + + Density error is +0.0011982806926 + + LCAO ALGORITHM --------------- ION=+3 ELEC=+5 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +302 + sender_size = +302 + last sender_buffer = +0.000539055758382 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.00036324276321 + + Density error is +0.000108809257976 + + LCAO ALGORITHM --------------- ION=+3 ELEC=+6 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +302 + sender_size = +302 + last sender_buffer = +0.000539655650044 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.0003636908142 + + Density error is +2.01104536126e-05 + + LCAO ALGORITHM --------------- ION=+3 ELEC=+7 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +302 + sender_size = +302 + last sender_buffer = +0.000539610200082 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000363652481867 + + Density error is +4.46891487978e-06 + + LCAO ALGORITHM --------------- ION=+3 ELEC=+8 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +302 + sender_size = +302 + last sender_buffer = +0.00053959680912 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000363646195708 + + Density error is +1.03700398996e-06 + + LCAO ALGORITHM --------------- ION=+3 ELEC=+9 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +302 + sender_size = +302 + last sender_buffer = +0.000539596399287 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000363646064609 + + Density error is +8.52814656042e-08 + + charge density convergence is achieved + final etot is -465.974078493 eV + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -1.0452301 -1.628147 -0.95897066 + H2 -0.2074209 +2.9339429 +3.3400107 + O1 +1.252651 -1.3057959 -2.38104 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.316211 -0.207284 +0.007046 + -0.207284 -1.346616 -1.287258 + +0.007046 -1.287258 -1.415184 + TOTAL-PRESSURE: -1.026004 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -17.086316 -17.124225 +0.03790986 +3990.3241 -0.69064928 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.69064928 Kbar +Virial Term is -1.0260037 Kbar +Kenetic Term is +0.3353544 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + +-0.30607852 -0.2568077 -0.057965757 +-0.2568077 -0.92465385 -0.80152656 +-0.057965757 -0.80152656 -0.84121548 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 3 + ------------------------------------------- + second order charge density extrapolation ! + searching radius is (Bohr)) = +12.01 + searching radius unit is (Bohr)) = +1.88973 + enter setAlltoallvParameter, nblk = +1 +checkpoint 2 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +12 + nCol_in_proc = +6 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +12 + nCol_in_proc = +6 + pnum = +2 + prow = +0 + pcol = +2 + nRow_in_proc = +12 + nCol_in_proc = +6 + pnum = +3 + prow = +0 + pcol = +3 + nRow_in_proc = +12 + nCol_in_proc = +5 + pnum = +4 + prow = +1 + pcol = +0 + nRow_in_proc = +11 + nCol_in_proc = +6 + pnum = +5 + prow = +1 + pcol = +1 + nRow_in_proc = +11 + nCol_in_proc = +6 + pnum = +6 + prow = +1 + pcol = +2 + nRow_in_proc = +11 + nCol_in_proc = +6 + pnum = +7 + prow = +1 + pcol = +3 + nRow_in_proc = +11 + nCol_in_proc = +5 +receiver_size is +529 ; receiver_size of each process is: ++72 +72 +72 +60 +66 +66 +66 +55 +sender_size is +324 ; sender_size of each process is: ++72 +72 +72 +72 +0 +0 +0 +36 + + LCAO ALGORITHM --------------- ION=+4 ELEC=+1 -------------------------------- + +vlocal exchange index is built + buffer size(M): = 0 + buffer index size(M): = 0 + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +324 + sender_size = +324 + last sender_buffer = +0.000805509 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000647211 + + Density error is +0.0268936798505 + + LCAO ALGORITHM --------------- ION=+4 ELEC=+2 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +324 + sender_size = +324 + last sender_buffer = +0.000745427319782 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000589622773262 + + Density error is +0.0136307609483 + + LCAO ALGORITHM --------------- ION=+4 ELEC=+3 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +324 + sender_size = +324 + last sender_buffer = +0.000711418332619 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000553545423722 + + Density error is +0.00487998530233 + + LCAO ALGORITHM --------------- ION=+4 ELEC=+4 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +324 + sender_size = +324 + last sender_buffer = +0.00070554408152 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000546492143376 + + Density error is +0.000964784901582 + + LCAO ALGORITHM --------------- ION=+4 ELEC=+5 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +324 + sender_size = +324 + last sender_buffer = +0.000712253899577 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000552552990494 + + Density error is +0.000155879556688 + + LCAO ALGORITHM --------------- ION=+4 ELEC=+6 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +324 + sender_size = +324 + last sender_buffer = +0.000712471717247 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000552790642192 + + Density error is +2.20695710766e-05 + + LCAO ALGORITHM --------------- ION=+4 ELEC=+7 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +324 + sender_size = +324 + last sender_buffer = +0.000712368178388 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000552714230809 + + Density error is +3.82343324272e-06 + + LCAO ALGORITHM --------------- ION=+4 ELEC=+8 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +324 + sender_size = +324 + last sender_buffer = +0.000712366222427 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000552713477928 + + Density error is +1.07624072353e-06 + + LCAO ALGORITHM --------------- ION=+4 ELEC=+9 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +324 + sender_size = +324 + last sender_buffer = +0.000712369505027 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000552716587844 + + Density error is +1.087613316e-07 + + LCAO ALGORITHM --------------- ION=+4 ELEC=+10 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +324 + sender_size = +324 + last sender_buffer = +0.000712369632019 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000552716644997 + + Density error is +1.48948776073e-08 + + charge density convergence is achieved + final etot is -465.982928363 eV + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -1.5197172 -2.1348782 -1.1731997 + H2 +2.109118 -3.3948768 -5.28258 + O1 -0.58940077 +5.5297551 +6.4557797 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.260135 -0.993003 -0.895526 + -0.993003 +0.262836 +1.051311 + -0.895526 +1.051311 +1.805220 + TOTAL-PRESSURE: +0.602641 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -17.094185 -17.124551 +0.030365843 +3196.2544 +0.87125983 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.87125983 Kbar +Virial Term is +0.60264056 Kbar +Kenetic Term is +0.26861928 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + +-0.23421411 -0.97307726 -0.90488506 +-0.97307726 +0.64080615 +1.4243129 +-0.90488506 +1.4243129 +2.2071875 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 4 + ------------------------------------------- + second order charge density extrapolation ! + searching radius is (Bohr)) = +12.01 + searching radius unit is (Bohr)) = +1.88973 + enter setAlltoallvParameter, nblk = +1 +checkpoint 2 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +12 + nCol_in_proc = +6 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +12 + nCol_in_proc = +6 + pnum = +2 + prow = +0 + pcol = +2 + nRow_in_proc = +12 + nCol_in_proc = +6 + pnum = +3 + prow = +0 + pcol = +3 + nRow_in_proc = +12 + nCol_in_proc = +5 + pnum = +4 + prow = +1 + pcol = +0 + nRow_in_proc = +11 + nCol_in_proc = +6 + pnum = +5 + prow = +1 + pcol = +1 + nRow_in_proc = +11 + nCol_in_proc = +6 + pnum = +6 + prow = +1 + pcol = +2 + nRow_in_proc = +11 + nCol_in_proc = +6 + pnum = +7 + prow = +1 + pcol = +3 + nRow_in_proc = +11 + nCol_in_proc = +5 +receiver_size is +529 ; receiver_size of each process is: ++72 +72 +72 +60 +66 +66 +66 +55 +sender_size is +360 ; sender_size of each process is: ++72 +72 +72 +72 +0 +0 +0 +72 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+1 -------------------------------- + +vlocal exchange index is built + buffer size(M): = 0 + buffer index size(M): = 0 + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000678145 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000442502 + + Density error is +0.0728096018177 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+2 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000825971809597 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000585723319359 + + Density error is +0.0370134870519 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+3 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000915743853815 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000666595458794 + + Density error is +0.0113995201516 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+4 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000927002552412 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000679400961367 + + Density error is +0.00282752483127 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+5 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000917299148986 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000668656978578 + + Density error is +0.000624062957236 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+6 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000909844350146 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000665132681277 + + Density error is +0.000473288737237 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+7 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000920467780603 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000670282842984 + + Density error is +0.000600190844031 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+8 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000907099514072 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000664228826384 + + Density error is +0.000522796524407 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+9 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000922735558323 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671672286646 + + Density error is +0.000852633138118 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+10 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905923424592 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663632992426 + + Density error is +0.00060843472121 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+11 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923057668209 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671743587963 + + Density error is +0.000781547786551 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+12 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905805853858 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663580375967 + + Density error is +0.000646494574386 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+13 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923167123868 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671800772781 + + Density error is +0.000704648716578 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+14 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.0009058595168 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663645489892 + + Density error is +0.000631632880864 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+15 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923134442993 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671791964153 + + Density error is +0.000747852608571 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+16 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.00090582450452 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663644042862 + + Density error is +0.000568973871703 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+17 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.00092310893318 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671778619115 + + Density error is +0.000767527779634 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+18 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905823094416 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663645240844 + + Density error is +0.000568058396381 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+19 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923113602368 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671780974809 + + Density error is +0.000761902340355 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+20 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905823877939 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663645975082 + + Density error is +0.00056585985186 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+21 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923113128966 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671780273254 + + Density error is +0.000760403814282 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+22 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905824491761 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663646368775 + + Density error is +0.000565406686686 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+23 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923113035985 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671780150593 + + Density error is +0.00075999736254 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+24 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905824734689 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663646580373 + + Density error is +0.000565182355146 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+25 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923112902761 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671780114428 + + Density error is +0.000760085762765 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+26 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905824708574 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663646619722 + + Density error is +0.000565016542583 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+27 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923112850175 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671779830322 + + Density error is +0.000759582363974 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+28 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905824849836 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663646740645 + + Density error is +0.000564864100773 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+29 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923112626404 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671781792369 + + Density error is +0.000764055484302 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+30 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905824045516 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663644299845 + + Density error is +0.000569916864485 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+31 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923114594272 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671780264747 + + Density error is +0.00075804882341 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+32 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905825650152 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663634581979 + + Density error is +0.000592652178537 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+33 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923120286234 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671786091403 + + Density error is +0.000762590998502 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+34 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905822303007 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663648331953 + + Density error is +0.000559920580508 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+35 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923112325781 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671780119811 + + Density error is +0.000760918191063 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+36 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905824681373 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663646698804 + + Density error is +0.000564880173734 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+37 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923112834477 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671780272954 + + Density error is +0.000760505927869 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+38 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905824656381 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663646858604 + + Density error is +0.000564522148832 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+39 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923112813096 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671779475644 + + Density error is +0.000758823793303 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+40 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905825194463 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663644689725 + + Density error is +0.000569676608409 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+41 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923114067421 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671780375204 + + Density error is +0.00075899935577 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+42 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905824772899 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663645935139 + + Density error is +0.000566651746197 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+43 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923113259622 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671781221392 + + Density error is +0.0007619419722 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+44 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905824598303 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663641415931 + + Density error is +0.000576724443546 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+45 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.00092311627457 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.00067178210529 + + Density error is +0.000759637865256 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+46 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905824051273 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663646653409 + + Density error is +0.000564643181424 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+47 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923112697148 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.0006717841833 + + Density error is +0.000769080985899 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+48 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905822985592 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663642972578 + + Density error is +0.000572379217844 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+49 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923116024415 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671777318848 + + Density error is +0.000749740909271 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+50 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905826299565 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663647889474 + + Density error is +0.000563051905881 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+51 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923111718799 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671779541842 + + Density error is +0.00076047217368 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+52 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905824934431 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663646874658 + + Density error is +0.000564646709987 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+53 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923112708211 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671779839775 + + Density error is +0.000759743913766 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+54 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905824130081 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663657668468 + + Density error is +0.000539960451953 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+55 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923106508091 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671769689434 + + Density error is +0.000746612085564 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+56 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905829335635 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663647216928 + + Density error is +0.000566212892759 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+57 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.0009231115236 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671778439913 + + Density error is +0.000758346445745 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+58 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905825486495 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663646649111 + + Density error is +0.000565444782869 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+59 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923102309645 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671891475571 + + Density error is +0.00101419637878 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+60 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905774014826 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.00066357649346 + + Density error is +0.000696367789454 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+61 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923168650031 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671818002807 + + Density error is +0.000763966475928 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+62 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905810948342 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663642621612 + + Density error is +0.000566497045906 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+63 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923118651609 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671783889219 + + Density error is +0.000760303226198 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+64 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905823357328 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663646205357 + + Density error is +0.000565273367331 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+65 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.00092311298795 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.00067178296518 + + Density error is +0.000766349192426 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+66 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.00090582326747 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663637979471 + + Density error is +0.000582716627915 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+67 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923118298204 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.00067178375658 + + Density error is +0.000760327221082 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+68 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905823447548 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663646226668 + + Density error is +0.000565287358468 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+69 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923113441206 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671780756473 + + Density error is +0.000760697529685 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+70 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.00090582456176 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663645445355 + + Density error is +0.000567638520726 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+71 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923113709035 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671780463864 + + Density error is +0.000759686926575 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+72 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.00090582461619 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663647489421 + + Density error is +0.000563115618899 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+73 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923112394445 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671779842522 + + Density error is +0.000760182747946 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+74 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905824846834 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663646852697 + + Density error is +0.000564654759355 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+75 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923112635224 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671781179413 + + Density error is +0.000762716020549 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+76 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905823991806 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663650043336 + + Density error is +0.000557037099308 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+77 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923110880449 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671779028281 + + Density error is +0.000760553933799 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+78 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.00090582528852 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663644366172 + + Density error is +0.000570480620137 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+79 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923114021877 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671783330663 + + Density error is +0.000765387513959 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+80 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905822922883 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663652480207 + + Density error is +0.000551058911644 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+81 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923109537471 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671779088017 + + Density error is +0.000762551450408 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+82 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905824993698 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.00066364704386 + + Density error is +0.000564358226268 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+83 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923112814601 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.00067177761202 + + Density error is +0.000754799597738 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+84 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905825967032 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663646986728 + + Density error is +0.000564923272435 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+85 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923112341169 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671780384208 + + Density error is +0.000761404582036 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+86 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.0009058246236 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663646288229 + + Density error is +0.000565815367678 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+87 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923113176798 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671780078756 + + Density error is +0.000759598320003 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+88 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905824803471 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663646732949 + + Density error is +0.000564896830715 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+89 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923112809908 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671780273458 + + Density error is +0.000760527967646 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+90 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905824850838 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663644177761 + + Density error is +0.000570665366993 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+91 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923114733402 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671777622126 + + Density error is +0.000752175909918 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+92 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905826168702 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663646166779 + + Density error is +0.000566869098307 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+93 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923112874108 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671780039491 + + Density error is +0.00075992800304 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+94 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905825350385 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663638493107 + + Density error is +0.000583687840219 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+95 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923117600939 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671786973821 + + Density error is +0.000768246832634 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+96 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905822351594 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663637669464 + + Density error is +0.000583910497859 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+97 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923119173017 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671784061171 + + Density error is +0.000759805838542 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+98 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905823378686 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663646104034 + + Density error is +0.000565535859993 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+99 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000923113638079 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000671779936141 + + Density error is +0.000758653234213 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+100-------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.000905824915099 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000663646701694 + Energy (eV) & Occupations for spin=+1 K-point=+1 + +1 -25.3540 +2.00000 + +2 -13.6865 +2.00000 + +3 -8.56790 +2.00000 + +4 -6.72908 +2.00000 + +5 +1.14422 +0.00000 + +6 +4.87471 +0.00000 + +7 +11.0323 +0.00000 + +8 +11.1825 +0.00000 + + Density error is +0.000565023987483 + !! convergence has not been achieved @_@ + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.065851644 -0.47382812 -0.44266566 + H2 +4.4826781 -9.3903234 -13.734304 + O1 -4.4168265 +9.8641515 +14.176970 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +0.504846 -0.963923 -1.396739 + -0.963923 +2.096159 +2.997442 + -1.396739 +2.997442 +4.270661 + TOTAL-PRESSURE: +2.290556 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -17.074088 -17.093903 +0.019814497 +2085.6385 +2.4658367 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +2.4658367 Kbar +Virial Term is +2.2905557 Kbar +Kenetic Term is +0.17528102 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + ++0.59925171 -0.90430350 -1.4195661 +-0.90430350 +2.3343859 +3.1770528 +-1.4195661 +3.1770528 +4.4638724 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 5 + ------------------------------------------- + second order charge density extrapolation ! + searching radius is (Bohr)) = +12.0100 + searching radius unit is (Bohr)) = +1.88973 + enter setAlltoallvParameter, nblk = +1 +checkpoint 2 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +12 + nCol_in_proc = +6 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +12 + nCol_in_proc = +6 + pnum = +2 + prow = +0 + pcol = +2 + nRow_in_proc = +12 + nCol_in_proc = +6 + pnum = +3 + prow = +0 + pcol = +3 + nRow_in_proc = +12 + nCol_in_proc = +5 + pnum = +4 + prow = +1 + pcol = +0 + nRow_in_proc = +11 + nCol_in_proc = +6 + pnum = +5 + prow = +1 + pcol = +1 + nRow_in_proc = +11 + nCol_in_proc = +6 + pnum = +6 + prow = +1 + pcol = +2 + nRow_in_proc = +11 + nCol_in_proc = +6 + pnum = +7 + prow = +1 + pcol = +3 + nRow_in_proc = +11 + nCol_in_proc = +5 +receiver_size is +529 ; receiver_size of each process is: ++72 +72 +72 +60 +66 +66 +66 +55 +sender_size is +338 ; sender_size of each process is: ++72 +72 +72 +50 +0 +0 +0 +72 + + LCAO ALGORITHM --------------- ION=+6 ELEC=+1 -------------------------------- + +vlocal exchange index is built + buffer size(M): = 0 + buffer index size(M): = 0 + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000620425 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000301961 + + Density error is +0.0356036295465 + + LCAO ALGORITHM --------------- ION=+6 ELEC=+2 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000780045691608 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000435774540681 + + Density error is +0.0167683737225 + + LCAO ALGORITHM --------------- ION=+6 ELEC=+3 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000879931570098 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000520469784956 + + Density error is +0.00620028368997 + + LCAO ALGORITHM --------------- ION=+6 ELEC=+4 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000897661418270 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000534272295970 + + Density error is +0.00203341559831 + + LCAO ALGORITHM --------------- ION=+6 ELEC=+5 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000885354800300 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000523073989958 + + Density error is +0.000330198347912 + + LCAO ALGORITHM --------------- ION=+6 ELEC=+6 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000884979667854 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000522961027865 + + Density error is +6.11911457998e-05 + + LCAO ALGORITHM --------------- ION=+6 ELEC=+7 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000885119572453 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000523075885965 + + Density error is +1.43218260364e-05 + + LCAO ALGORITHM --------------- ION=+6 ELEC=+8 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000885150718448 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000523088722808 + + Density error is +2.18837817985e-06 + + LCAO ALGORITHM --------------- ION=+6 ELEC=+9 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000885140890232 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000523084100528 + + Density error is +2.41866010429e-07 + + LCAO ALGORITHM --------------- ION=+6 ELEC=+10 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000885140787820 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000523083916240 + + Density error is +1.22252587408e-07 + + LCAO ALGORITHM --------------- ION=+6 ELEC=+11 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000885140958785 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000523084004011 + + Density error is +5.00097552603e-09 + + charge density convergence is achieved + final etot is -465.855289261 eV + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +6.8550588 +5.4545413 +1.0167584 + H2 -0.96080994 +1.4868428 +2.3334545 + O1 -5.8942489 -6.9413841 -3.3502129 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +2.301989 +2.106077 +0.632201 + +2.106077 +1.094305 -0.313178 + +0.632201 -0.313178 -0.819242 + TOTAL-PRESSURE: +0.859017 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -17.066307 -17.119860 +0.053553429 +5636.9382 +1.3327562 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +1.3327562 Kbar +Virial Term is +0.85901720 Kbar +Kenetic Term is +0.47373898 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + ++2.6146541 +1.8460009 +0.11909211 ++1.8460009 +1.3466002 +0.13622826 ++0.11909211 +0.13622826 +0.037014228 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 6 + ------------------------------------------- + second order charge density extrapolation ! + searching radius is (Bohr)) = +12.0100 + searching radius unit is (Bohr)) = +1.88973 + enter setAlltoallvParameter, nblk = +1 +checkpoint 2 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +12 + nCol_in_proc = +6 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +12 + nCol_in_proc = +6 + pnum = +2 + prow = +0 + pcol = +2 + nRow_in_proc = +12 + nCol_in_proc = +6 + pnum = +3 + prow = +0 + pcol = +3 + nRow_in_proc = +12 + nCol_in_proc = +5 + pnum = +4 + prow = +1 + pcol = +0 + nRow_in_proc = +11 + nCol_in_proc = +6 + pnum = +5 + prow = +1 + pcol = +1 + nRow_in_proc = +11 + nCol_in_proc = +6 + pnum = +6 + prow = +1 + pcol = +2 + nRow_in_proc = +11 + nCol_in_proc = +6 + pnum = +7 + prow = +1 + pcol = +3 + nRow_in_proc = +11 + nCol_in_proc = +5 +receiver_size is +529 ; receiver_size of each process is: ++72 +72 +72 +60 +66 +66 +66 +55 +sender_size is +338 ; sender_size of each process is: ++72 +72 +72 +50 +0 +0 +0 +72 + + LCAO ALGORITHM --------------- ION=+7 ELEC=+1 -------------------------------- + +vlocal exchange index is built + buffer size(M): = 0 + buffer index size(M): = 0 + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000803103 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000485518 + + Density error is +0.0572706716985 + + LCAO ALGORITHM --------------- ION=+7 ELEC=+2 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000770526780518 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000426616208879 + + Density error is +0.0296614013311 + + LCAO ALGORITHM --------------- ION=+7 ELEC=+3 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000790457841262 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000420661209701 + + Density error is +0.0145777130770 + + LCAO ALGORITHM --------------- ION=+7 ELEC=+4 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000791878051979 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000406055112289 + + Density error is +0.00286072890903 + + LCAO ALGORITHM --------------- ION=+7 ELEC=+5 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000789792237404 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000408718294265 + + Density error is +0.000606473517885 + + LCAO ALGORITHM --------------- ION=+7 ELEC=+6 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000789048367666 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000408350064909 + + Density error is +0.000133171484719 + + LCAO ALGORITHM --------------- ION=+7 ELEC=+7 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000789152076368 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000408338441528 + + Density error is +3.17318581541e-05 + + LCAO ALGORITHM --------------- ION=+7 ELEC=+8 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000789304045455 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000408446649269 + + Density error is +4.91246351719e-06 + + LCAO ALGORITHM --------------- ION=+7 ELEC=+9 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000789284701258 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000408432050517 + + Density error is +9.56798088488e-07 + + LCAO ALGORITHM --------------- ION=+7 ELEC=+10 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000789282094508 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000408430214471 + + Density error is +2.28168578197e-07 + + LCAO ALGORITHM --------------- ION=+7 ELEC=+11 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000789281963989 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000408430202407 + + Density error is +3.83614454547e-08 + + charge density convergence is achieved + final etot is -465.339575011 eV + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +1.3631292 +1.5013617 +0.69221926 + H2 -2.3706395 +2.2950607 +4.2474207 + O1 +1.0075103 -3.7964224 -4.9396399 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +0.224387 +1.128837 +1.081863 + +1.128837 -0.268818 -1.093794 + +1.081863 -1.093794 -2.004917 + TOTAL-PRESSURE: -0.683116 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -17.069069 -17.100908 +0.031838673 +3351.2818 -0.40146815 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.40146815 Kbar +Virial Term is -0.68311623 Kbar +Kenetic Term is +0.28164808 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + ++0.74779690 +1.0971397 +0.69799315 ++1.0971397 -0.25938991 -1.0553947 ++0.69799315 -1.0553947 -1.6928115 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 7 + ------------------------------------------- + second order charge density extrapolation ! + searching radius is (Bohr)) = +12.0100 + searching radius unit is (Bohr)) = +1.88973 + enter setAlltoallvParameter, nblk = +1 +checkpoint 2 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +12 + nCol_in_proc = +6 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +12 + nCol_in_proc = +6 + pnum = +2 + prow = +0 + pcol = +2 + nRow_in_proc = +12 + nCol_in_proc = +6 + pnum = +3 + prow = +0 + pcol = +3 + nRow_in_proc = +12 + nCol_in_proc = +5 + pnum = +4 + prow = +1 + pcol = +0 + nRow_in_proc = +11 + nCol_in_proc = +6 + pnum = +5 + prow = +1 + pcol = +1 + nRow_in_proc = +11 + nCol_in_proc = +6 + pnum = +6 + prow = +1 + pcol = +2 + nRow_in_proc = +11 + nCol_in_proc = +6 + pnum = +7 + prow = +1 + pcol = +3 + nRow_in_proc = +11 + nCol_in_proc = +5 +receiver_size is +529 ; receiver_size of each process is: ++72 +72 +72 +60 +66 +66 +66 +55 +sender_size is +338 ; sender_size of each process is: ++72 +72 +72 +50 +0 +0 +0 +72 + + LCAO ALGORITHM --------------- ION=+8 ELEC=+1 -------------------------------- + +vlocal exchange index is built + buffer size(M): = 0 + buffer index size(M): = 0 + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000637114 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000347917 + + Density error is +0.0279868988565 + + LCAO ALGORITHM --------------- ION=+8 ELEC=+2 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000632619053268 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000353491250752 + + Density error is +0.0160497364349 + + LCAO ALGORITHM --------------- ION=+8 ELEC=+3 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000616617120484 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000347814270298 + + Density error is +0.00643948669625 + + LCAO ALGORITHM --------------- ION=+8 ELEC=+4 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000620608428406 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000346598827235 + + Density error is +0.00153379636683 + + LCAO ALGORITHM --------------- ION=+8 ELEC=+5 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000622933238137 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000345719520843 + + Density error is +0.000197008177640 + + LCAO ALGORITHM --------------- ION=+8 ELEC=+6 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000623617837761 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000346129323150 + + Density error is +4.39569848333e-05 + + LCAO ALGORITHM --------------- ION=+8 ELEC=+7 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000623541487986 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000346093745279 + + Density error is +1.00725568377e-05 + + LCAO ALGORITHM --------------- ION=+8 ELEC=+8 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000623494510056 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000346071048892 + + Density error is +1.68707594038e-06 + + LCAO ALGORITHM --------------- ION=+8 ELEC=+9 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000623498055090 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000346074877305 + + Density error is +2.52097872641e-07 + + LCAO ALGORITHM --------------- ION=+8 ELEC=+10 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000623497819078 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000346074780129 + + Density error is +6.91527960985e-08 + + charge density convergence is achieved + final etot is -464.648866818 eV + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -2.8962921 -0.84928988 +1.0950576 + H2 -2.8322207 +2.0199391 +4.2706853 + O1 +5.7285128 -1.1706492 -5.3657430 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -1.914535 +0.160754 +1.525216 + +0.160754 -0.780432 -0.977244 + +1.525216 -0.977244 -2.191358 + TOTAL-PRESSURE: -1.628775 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -17.065983 -17.075525 +0.0095416995 +1004.3422 -1.5443680 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -1.5443680 Kbar +Virial Term is -1.6287748 Kbar +Kenetic Term is +0.084406826 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + +-1.6997100 +0.22869475 +1.4712268 ++0.22869475 -0.75561377 -0.99449025 ++1.4712268 -0.99449025 -2.1777802 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 8 + ------------------------------------------- + second order charge density extrapolation ! + searching radius is (Bohr)) = +12.0100 + searching radius unit is (Bohr)) = +1.88973 + enter setAlltoallvParameter, nblk = +1 +checkpoint 2 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +12 + nCol_in_proc = +6 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +12 + nCol_in_proc = +6 + pnum = +2 + prow = +0 + pcol = +2 + nRow_in_proc = +12 + nCol_in_proc = +6 + pnum = +3 + prow = +0 + pcol = +3 + nRow_in_proc = +12 + nCol_in_proc = +5 + pnum = +4 + prow = +1 + pcol = +0 + nRow_in_proc = +11 + nCol_in_proc = +6 + pnum = +5 + prow = +1 + pcol = +1 + nRow_in_proc = +11 + nCol_in_proc = +6 + pnum = +6 + prow = +1 + pcol = +2 + nRow_in_proc = +11 + nCol_in_proc = +6 + pnum = +7 + prow = +1 + pcol = +3 + nRow_in_proc = +11 + nCol_in_proc = +5 +receiver_size is +529 ; receiver_size of each process is: ++72 +72 +72 +60 +66 +66 +66 +55 +sender_size is +338 ; sender_size of each process is: ++72 +72 +72 +50 +0 +0 +0 +72 + + LCAO ALGORITHM --------------- ION=+9 ELEC=+1 -------------------------------- + +vlocal exchange index is built + buffer size(M): = 0 + buffer index size(M): = 0 + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000556257 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000317525 + + Density error is +0.0168524255226 + + LCAO ALGORITHM --------------- ION=+9 ELEC=+2 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000591514916539 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000343152939293 + + Density error is +0.0101805709619 + + LCAO ALGORITHM --------------- ION=+9 ELEC=+3 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000605446557290 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000359571014259 + + Density error is +0.00384041566758 + + LCAO ALGORITHM --------------- ION=+9 ELEC=+4 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000608188590494 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000360979029745 + + Density error is +0.000706335200133 + + LCAO ALGORITHM --------------- ION=+9 ELEC=+5 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000603412013659 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000357844389110 + + Density error is +0.000108238367182 + + LCAO ALGORITHM --------------- ION=+9 ELEC=+6 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000603286658750 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000357803016371 + + Density error is +1.77732403071e-05 + + LCAO ALGORITHM --------------- ION=+9 ELEC=+7 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000603286158654 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000357787622278 + + Density error is +7.03484941842e-06 + + LCAO ALGORITHM --------------- ION=+9 ELEC=+8 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000603303104095 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000357789495275 + + Density error is +1.15683469036e-06 + + LCAO ALGORITHM --------------- ION=+9 ELEC=+9 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000603302334481 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000357788959158 + + Density error is +1.65276731036e-07 + + LCAO ALGORITHM --------------- ION=+9 ELEC=+10 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000603302463775 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000357788821951 + + Density error is +4.70942791828e-08 + + charge density convergence is achieved + final etot is -464.618020324 eV + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -3.8226842 -1.3526248 +1.1511761 + H2 -2.9840537 +1.7883652 +4.1250012 + O1 +6.8067378 -0.43574039 -5.2761774 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -2.513126 -0.154419 +1.580371 + -0.154419 -0.825336 -0.815094 + +1.580371 -0.815094 -2.050107 + TOTAL-PRESSURE: -1.796189 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -17.065137 -17.074391 +0.0092537393 +974.03207 -1.7143299 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -1.7143299 Kbar +Virial Term is -1.7961894 Kbar +Kenetic Term is +0.081859502 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + +-2.4882375 -0.19421902 +1.5264664 +-0.19421902 -0.75162905 -0.71145239 ++1.5264664 -0.71145239 -1.9031232 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 9 + ------------------------------------------- + second order charge density extrapolation ! + searching radius is (Bohr)) = +12.0100 + searching radius unit is (Bohr)) = +1.88973 + enter setAlltoallvParameter, nblk = +1 +checkpoint 2 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +12 + nCol_in_proc = +6 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +12 + nCol_in_proc = +6 + pnum = +2 + prow = +0 + pcol = +2 + nRow_in_proc = +12 + nCol_in_proc = +6 + pnum = +3 + prow = +0 + pcol = +3 + nRow_in_proc = +12 + nCol_in_proc = +5 + pnum = +4 + prow = +1 + pcol = +0 + nRow_in_proc = +11 + nCol_in_proc = +6 + pnum = +5 + prow = +1 + pcol = +1 + nRow_in_proc = +11 + nCol_in_proc = +6 + pnum = +6 + prow = +1 + pcol = +2 + nRow_in_proc = +11 + nCol_in_proc = +6 + pnum = +7 + prow = +1 + pcol = +3 + nRow_in_proc = +11 + nCol_in_proc = +5 +receiver_size is +529 ; receiver_size of each process is: ++72 +72 +72 +60 +66 +66 +66 +55 +sender_size is +338 ; sender_size of each process is: ++72 +72 +72 +50 +0 +0 +0 +72 + + LCAO ALGORITHM --------------- ION=+10 ELEC=+1 -------------------------------- + +vlocal exchange index is built + buffer size(M): = 0 + buffer index size(M): = 0 + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000767263 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000451427 + + Density error is +0.0146803417183 + + LCAO ALGORITHM --------------- ION=+10 ELEC=+2 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000764558418246 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000444812764521 + + Density error is +0.00862457369173 + + LCAO ALGORITHM --------------- ION=+10 ELEC=+3 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000762822989068 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000443268341033 + + Density error is +0.00155180165476 + + LCAO ALGORITHM --------------- ION=+10 ELEC=+4 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000762632500432 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000445302545447 + + Density error is +0.000251939591893 + + LCAO ALGORITHM --------------- ION=+10 ELEC=+5 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000762697331546 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000445433594061 + + Density error is +0.000100167592792 + + LCAO ALGORITHM --------------- ION=+10 ELEC=+6 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000762552750740 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000445326149352 + + Density error is +2.81604332644e-05 + + LCAO ALGORITHM --------------- ION=+10 ELEC=+7 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000762550271473 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000445317712265 + + Density error is +4.93152540068e-06 + + LCAO ALGORITHM --------------- ION=+10 ELEC=+8 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000762579353900 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000445332958332 + + Density error is +8.06533514515e-07 + + LCAO ALGORITHM --------------- ION=+10 ELEC=+9 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000762575553491 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000445329383593 + + Density error is +2.19885785751e-07 + + LCAO ALGORITHM --------------- ION=+10 ELEC=+10 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +338 + sender_size = +338 + last sender_buffer = +0.000762575680583 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000445329566572 + + Density error is +4.45979807950e-08 + + charge density convergence is achieved + final etot is -465.618546559 eV + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -3.2631797 -1.1783270 +0.93284405 + H2 -2.4852957 +1.1192417 +3.0256858 + O1 +5.7484754 +0.059085328 -3.9585299 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -1.921731 -0.250129 +1.045306 + -0.250129 -0.550642 -0.443386 + +1.045306 -0.443386 -1.253788 + TOTAL-PRESSURE: -1.242054 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -17.068010 -17.111160 +0.043150202 +4541.9132 -0.86034276 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.86034276 Kbar +Virial Term is -1.2420538 Kbar +Kenetic Term is +0.38171100 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + +-1.5337721 -0.42434142 +0.57122526 +-0.42434142 -0.41205425 -0.18181703 ++0.57122526 -0.18181703 -0.63520190 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 10 + ------------------------------------------- + second order charge density extrapolation ! + searching radius is (Bohr)) = +12.0100 + searching radius unit is (Bohr)) = +1.88973 + enter setAlltoallvParameter, nblk = +1 +checkpoint 2 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +12 + nCol_in_proc = +6 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +12 + nCol_in_proc = +6 + pnum = +2 + prow = +0 + pcol = +2 + nRow_in_proc = +12 + nCol_in_proc = +6 + pnum = +3 + prow = +0 + pcol = +3 + nRow_in_proc = +12 + nCol_in_proc = +5 + pnum = +4 + prow = +1 + pcol = +0 + nRow_in_proc = +11 + nCol_in_proc = +6 + pnum = +5 + prow = +1 + pcol = +1 + nRow_in_proc = +11 + nCol_in_proc = +6 + pnum = +6 + prow = +1 + pcol = +2 + nRow_in_proc = +11 + nCol_in_proc = +6 + pnum = +7 + prow = +1 + pcol = +3 + nRow_in_proc = +11 + nCol_in_proc = +5 +receiver_size is +529 ; receiver_size of each process is: ++72 +72 +72 +60 +66 +66 +66 +55 +sender_size is +360 ; sender_size of each process is: ++72 +72 +72 +72 +0 +0 +0 +72 + + LCAO ALGORITHM --------------- ION=+11 ELEC=+1 -------------------------------- + +vlocal exchange index is built + buffer size(M): = 0 + buffer index size(M): = 0 + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.00129140 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000886049 + + Density error is +0.0423046345400 + + LCAO ALGORITHM --------------- ION=+11 ELEC=+2 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.00115332140046 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000762914006838 + + Density error is +0.0213523832394 + + LCAO ALGORITHM --------------- ION=+11 ELEC=+3 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.00106131173965 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000684736689882 + + Density error is +0.00671608506186 + + LCAO ALGORITHM --------------- ION=+11 ELEC=+4 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.00105199807923 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000676544008578 + + Density error is +0.00148517209710 + + LCAO ALGORITHM --------------- ION=+11 ELEC=+5 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.00106732760701 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000688941532829 + + Density error is +0.000158723174498 + + LCAO ALGORITHM --------------- ION=+11 ELEC=+6 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.00106750000594 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000688997886273 + + Density error is +2.84369273907e-05 + + LCAO ALGORITHM --------------- ION=+11 ELEC=+7 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.00106738459146 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000688911442981 + + Density error is +6.35714047631e-06 + + LCAO ALGORITHM --------------- ION=+11 ELEC=+8 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.00106738034647 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000688912778452 + + Density error is +1.13055677219e-06 + + LCAO ALGORITHM --------------- ION=+11 ELEC=+9 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.00106738369643 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000688915585093 + + Density error is +1.28438983532e-07 + + LCAO ALGORITHM --------------- ION=+11 ELEC=+10 -------------------------------- + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +360 + sender_size = +360 + last sender_buffer = +0.00106738402439 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000688915953349 + + Density error is +3.83813047794e-08 + + charge density convergence is achieved + final etot is -466.056600961 eV + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.65293569 +0.14467001 +0.62451703 + H2 +1.6137732 -3.9643303 -5.7287743 + O1 -0.96083753 +3.8196603 +5.1042573 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +0.125491 -0.470583 -0.646063 + -0.470583 +0.977543 +1.479382 + -0.646063 +1.479382 +2.154282 + TOTAL-PRESSURE: +1.085772 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -17.080901 -17.127258 +0.046357165 +4879.4724 +1.4958518 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +1.4958518 Kbar +Virial Term is +1.0857717 Kbar +Kenetic Term is +0.41008011 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + ++0.79368934 -0.53832184 -1.2018942 +-0.53832184 +1.0412207 +1.5809550 +-1.2018942 +1.5809550 +2.6526455 + + + + + -------------------------------------------- + !FINAL_ETOT_IS -466.0566009612631 eV + -------------------------------------------- + + + + + + + |CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%------- + total +120.88 9 +13. +1.0e+02 % + Driver driver_line +120.87 1 +1.2e+02 +1.e+02 % + PW_Basis setup_struc_factor +0.17977 11 +0.016 +0.15 % + ORB_control read_orb_first +0.10359 1 +0.10 +0.086 % + LCAO_Orbitals Read_Orbitals +0.10359 1 +0.10 +0.086 % + ORB_control set_orb_tables +1.2896 1 +1.3 +1.1 % + ORB_gen_tables gen_tables +1.2896 1 +1.3 +1.1 % + ORB_table_phi init_Table +0.52871 1 +0.53 +0.44 % + ORB_table_phi cal_ST_Phi12_R +0.51940 126 +0.0041 +0.43 % + ORB_table_beta init_Table_Beta +0.18014 1 +0.18 +0.15 % + ORB_table_beta VNL_PhiBeta_R +0.17860 56 +0.0032 +0.15 % + ORB_table_alpha init_Table_Alpha +0.24131 1 +0.24 +0.20 % + ORB_table_alpha S_PhiAlpha_R +0.23927 66 +0.0036 +0.20 % + ppcell_vl init_vloc +0.75564 1 +0.76 +0.63 % + Potential init_pot +3.0773 22 +0.14 +2.5 % + Potential set_local_pot +0.29905 22 +0.014 +0.25 % + PW_Basis recip2real +3.1667 267 +0.012 +2.6 % + PW_Basis gathers_scatterp +1.8973 267 +0.0071 +1.6 % + Charge atomic_rho +40.886 21 +1.9 +34. % + Potential v_of_rho +6.7022 224 +0.030 +5.5 % + XC_Functional v_xc +1.3653 235 +0.0058 +1.1 % + H_Hartree_pw v_hartree +5.0661 224 +0.023 +4.2 % + PW_Basis real2recip +5.5547 683 +0.0081 +4.6 % + PW_Basis gatherp_scatters +2.4305 683 +0.0036 +2.0 % + Potential set_vr_eff +0.18502 224 +0.00083 +0.15 % + Run_MD_LCAO opt_ions +116.42 1 +1.2e+02 +96. % + NVE setup +6.3194 1 +6.3 +5.2 % + MD_func force_stress +76.739 11 +7.0 +63. % + ESolver_KS_LCAO Run +36.091 11 +3.3 +30. % + ESolver_KS_LCAO beforescf +0.52594 11 +0.048 +0.44 % + ESolver_KS_LCAO beforesolver +0.47181 11 +0.043 +0.39 % + ESolver_KS_LCAO set_matrix_grid +0.46447 11 +0.042 +0.38 % + Grid_Technique init +0.46264 11 +0.042 +0.38 % + Grid_BigCell grid_expansion_index+0.34156 22 +0.016 +0.28 % + HSolverLCAO solve +18.102 202 +0.090 +15. % + HamiltLCAO updateHk +8.4775 202 +0.042 +7.0 % + Veff contributeHk +7.5710 202 +0.037 +6.3 % + Gint_interface cal_gint +11.485 415 +0.028 +9.5 % + Gint_Gamma distri_vl_index +0.13904 11 +0.013 +0.12 % + Gint_Gamma distri_vl_value +2.4488 202 +0.012 +2.0 % + Gint_Gamma distri_vl +33.282 101 +0.33 +28. % + DeePKS contributeHR +0.89954 202 +0.0045 +0.74 % + LCAO_Deepks cal_projected_DM +115.63 224 +0.52 +96. % + LCAO_gen_fixedH add_v_delta +33.133 101 +0.33 +27. % + LCAO_DESCRIPTOR add_v_delta +33.133 101 +0.33 +27. % + HSolverLCAO hamiltSolvePsiK +0.30865 202 +0.0015 +0.26 % + DiagoElpa elpa_solve +0.20916 202 +0.0010 +0.17 % + ElecStateLCAO psiToRho +9.3130 202 +0.046 +7.7 % + Charge_Mixing rhog_dot_product +0.13647 202 +0.00068 +0.11 % + Charge mix_rho +6.4874 192 +0.034 +5.4 % + Force_Stress_LCAO getForceStress +40.648 11 +3.7 +34. % + Forces cal_force_loc +0.29526 11 +0.027 +0.24 % + Forces cal_force_ew +0.13593 11 +0.012 +0.11 % + Stress_Func stress_loc +17.037 11 +1.5 +14. % + Stress_Func stress_har +0.14228 11 +0.013 +0.12 % + Stress_Func stress_ew +0.16520 11 +0.015 +0.14 % + Force_LCAO_gamma ftable_gamma +2.2675 11 +0.21 +1.9 % + Force_LCAO_gamma cal_fvl_dphi +1.5603 11 +0.14 +1.3 % + ---------------------------------------------------------------------------------------- + + CLASS_NAME---------|NAME---------------|MEMORY(MB)-------- + +1089. + ORB_table_phi Jl(x) +97.80 + Charge_Pulay Rrho +18.00 + Charge_Pulay dRrho +15.75 + Charge_Pulay drho +15.75 + PW_Basis struc_fac +4.040 + Grid_Meshcell index2normal +3.464 + Grid_Meshcell index2ucell +3.464 + ORB_table_phi Table_SR&TR +2.758 + Charge rho +2.250 + Charge rho_save +2.250 + Charge rho_core +2.250 + Potential vltot +2.250 + Potential vr +2.250 + Potential vr_eff +2.250 + Potential vr_eff1 +2.250 + Potential vnew +2.250 + Charge_Pulay rho_save2 +2.250 + Charge rhog +1.010 + Charge rhog_save +1.010 + Charge kin_r +1.010 + Charge kin_r_save +1.010 + Charge rhog_core +1.010 + ---------------------------------------------------------- + + Start Time : Fri Oct 28 10:37:22 2022 + Finish Time : Fri Oct 28 10:39:23 2022 + Total Time : 0 h 2 mins 1 secs diff --git a/tests/abacus.md.unconv/STRU b/tests/abacus.md.unconv/STRU new file mode 100644 index 000000000..583dc7f17 --- /dev/null +++ b/tests/abacus.md.unconv/STRU @@ -0,0 +1,30 @@ +ATOMIC_SPECIES +H 1.000 H_ONCV_PBE-1.0.upf +O 1.000 O_ONCV_PBE-1.0.upf + +LATTICE_CONSTANT +1.8897261254578281 + +LATTICE_VECTORS +14.524509151052237 0.0 0.0 +-0.014055052627607307 15.127720223675517 0.0 +-0.44236943482340674 0.4176481841581627 14.953520775917804 + +ATOMIC_POSITIONS +Cartesian # Cartesian(Unit is LATTICE_CONSTANT) +H +0.0 +2 +10.872796345702 0.993283528425 3.293903479780 1 1 1 +10.341931867309 14.686041612291 2.160229648213 1 1 1 +O +0.0 +1 +10.133374044864 0.350751910559 3.193008852349 1 1 1 + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb +O_gga_6au_60Ry_2s2p1d.orb + +NUMERICAL_DESCRIPTOR +jle.orb diff --git a/tests/abacus.md.unconv/water_coord b/tests/abacus.md.unconv/water_coord new file mode 100644 index 000000000..ecc44ff54 --- /dev/null +++ b/tests/abacus.md.unconv/water_coord @@ -0,0 +1,30 @@ +10.872796350496348 0.9932835288754391 3.2939034812246253 +10.341931871870555 14.68604161877169 2.160229649158359 +10.133374049330708 0.35075191072547013 3.1930088537671915 +10.875596903962581 0.9880230639791224 3.294283267373793 +10.340932445324116 14.707241021247025 2.180444768704261 +10.131572922410914 0.33481297314645064 3.1724139480731215 +10.875946512899734 0.9742940867070762 3.2874525737837845 +10.335129396686561 14.765726831702782 2.244759339615585 +10.137026362111317 0.2900561399627399 3.114930070750806 +10.866211192353447 0.9448558916181117 3.2713692272147012 +10.327325042169123 14.852520865071005 2.3413000888721016 +10.154566037175043 0.23270030168448053 3.0344726680643728 +10.816779119655678 0.8402109041170265 3.2122921680356837 +10.395667324863222 14.8699950440347 2.299927583015881 +10.135655827177713 0.31987111022087034 3.13492223309861 +10.85788660826978 0.8382308202051544 3.190428322236055 +10.44219368418471 14.847776586951918 2.235497832240507 +10.04802197924312 0.3440696512155273 3.2212158296736138 +10.912146283563677 0.8507366628636619 3.1752433716883677 +10.46584686779613 14.847702081658886 2.21204942839318 +9.970109120337806 0.33163831385005255 3.2598491840696275 +10.938461010776265 0.8550481103745606 3.170624112648334 +10.46217329738951 14.867117010669435 2.2298068413610004 +9.947467963531835 0.30791193732960354 3.246711030140842 +10.927892472067612 0.8463087228697117 3.1771120061231906 +10.429708008930213 14.903787026986583 2.2873644341533486 +9.990501790697786 0.27998130851630293 3.1826655438736364 +10.88583906063109 0.8262002169708562 3.1926004692970116 +10.373263281167354 14.951256075399488 2.3741154339075536 +10.088999929898165 0.25262076600225347 3.0804260809446107 \ No newline at end of file diff --git a/tests/abacus.md.unconv/water_force b/tests/abacus.md.unconv/water_force new file mode 100644 index 000000000..a3ef3858b --- /dev/null +++ b/tests/abacus.md.unconv/water_force @@ -0,0 +1,30 @@ +0.203673227663 -0.47618851334 -0.673198308232 +-0.497679578285 3.938931579746 4.649209009347 +0.294006350622 -3.462743066406 -3.976010701114 +-0.254022717293 -0.87770020844 -0.74731420223 +-0.497860772145 3.86446717052 4.570589962154 +0.751883489438 -2.98676696208 -3.823275759924 +-1.045230179415 -1.628147086821 -0.958970724628 +-0.207420915322 2.933943064626 3.340010877721 +1.252651094738 -1.305795977804 -2.381040153093 +-1.519717284879 -2.134878371745 -1.173199796326 +2.10911809397 -3.394877057008 -5.282580352734 +-0.589400809091 5.529755428753 6.45578014906 +6.855059278224 5.454541643043 1.016758449181 +-0.960810002863 1.486842944666 2.333454697801 +-5.894249275361 -6.941384587709 -3.350213146982 +1.36312925799 1.501361774798 0.692219305499 +-2.370639635238 2.295060837375 4.247420933792 +1.007510377248 -3.796422612173 -4.939640239291 +-2.896292249377 -0.849289935513 1.0950576947 +-2.832220895025 2.019939251673 4.270685618311 +5.728513144402 -1.17064931616 -5.365743313011 +-3.822684404614 -1.35262488924 1.15117622149 +-2.98405384748 1.788365306177 4.125001485576 +6.806738252094 -0.435740416937 -5.276177707066 +-3.263179899026 -1.178327094849 0.932844111407 +-2.485295875334 1.119241763062 3.025686004957 +5.74847577436 0.059085331787 -3.958530116363 +-0.652935734428 0.144670019023 0.624517068595 +1.613773327904 -3.96433056183 -5.728774672298 +-0.960837593476 3.819660542807 5.104257603703 \ No newline at end of file diff --git a/tests/abacus.md.unconv/water_virial b/tests/abacus.md.unconv/water_virial new file mode 100644 index 000000000..a227b7d69 --- /dev/null +++ b/tests/abacus.md.unconv/water_virial @@ -0,0 +1,30 @@ +0.24174151279974476 0.7147771971960454 0.5531447774724815 +0.7147771971960454 -3.198275400257512 -3.9986173546173713 +0.5531447774724815 -3.9986173546173713 -4.784204267393815 +-0.10840542517624387 0.39028170888624547 0.4832356927260805 +0.39028170888624547 -3.2607407742047494 -3.808136216020199 +0.4832356927260805 -3.808136216020199 -4.524663305527436 +-0.6484624525389577 -0.4250827028223907 0.014450445258066456 +-0.4250827028223907 -2.7615435750683743 -2.639816603886048 +0.014450445258066456 -2.639816603886048 -2.902156731044343 +-0.5334653285055465 -2.036378315527121 -1.8364798694439255 +-2.036378315527121 0.5390052757534562 2.15595314041675 +-1.8364798694439255 2.15595314041675 3.7020152287221335 +4.720752234241953 4.318991579821913 1.2964726739356265 +4.318991579821913 2.244120847659801 -0.6422435056740825 +1.2964726739356265 -0.6422435056740825 -1.6800417562513617 +0.4601569619910953 2.3149374828796883 2.2186059517481302 +2.3149374828796883 -0.5512735588090263 -2.243073402105155 +2.2186059517481302 -2.243073402105155 -4.111539708880487 +-3.926189929345843 0.32966207737438824 3.127803672721892 +0.32966207737438824 -1.6004533307700601 -2.004061504796424 +3.127803672721892 -2.004061504796424 -4.493878063171357 +-5.153737102685699 -0.31667179617794633 3.2409112685954504 +-0.31667179617794633 -1.6925385624499167 -1.671536502632919 +3.2409112685954504 -1.671536502632919 -4.2042109428574435 +-3.940946442117263 -0.5129457258274437 2.143637281434464 +-0.5129457258274437 -1.1292177271732293 -0.9092633792664692 +2.143637281434464 -0.9092633792664692 -2.5711782179590674 +0.2573469018622114 -0.9650383078890258 -1.3248995639092485 +-0.9650383078890258 2.004673847020464 3.0338088043725384 +-1.3248995639092485 3.0338088043725384 4.417845989981152 \ No newline at end of file diff --git a/tests/abacus.md/INPUT b/tests/abacus.md/INPUT new file mode 100644 index 000000000..28532ea22 --- /dev/null +++ b/tests/abacus.md/INPUT @@ -0,0 +1,42 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix abacus +calculation md +nbands 6 +symmetry 0 + +#Parameters (2.Iteration) +ecutwfc 50 +scf_thr 1e-2 +scf_nmax 50 + +#Parameters (3.Basis) +basis_type lcao +gamma_only 1 + +#Parameters (4.Smearing) +smearing_method gaussian +smearing_sigma 0.02 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.4 + +#Parameters (6.Deepks) +#cal_force 1 +#test_force 1 +#deepks_out_labels 1 +#deepks_descriptor_lmax 2 +#deepks_scf 1 +#deepks_model model.ptg + +md_type 1 +md_dt 0.1 +md_tfirst 300 +md_tfreq 0.1 +md_restart 0 +md_dumpfreq 5 +md_nstep 20 +out_level m + +cal_stress 1 diff --git a/tests/abacus.md/OUT.abacus/MD_dump b/tests/abacus.md/OUT.abacus/MD_dump new file mode 100644 index 000000000..f35852368 --- /dev/null +++ b/tests/abacus.md/OUT.abacus/MD_dump @@ -0,0 +1,80 @@ +MDSTEP: 0 +LATTICE_CONSTANT: 1.000000000000 +LATTICE_VECTORS + 28.000000000000 0.000000000000 0.000000000000 + 0.000000000000 28.000000000000 0.000000000000 + 0.000000000000 0.000000000000 28.000000000000 +VIRIAL (KBAR) + 0.342473709368 -0.250611694353 -0.053956446640 + -0.250611694353 0.199085269192 -0.098626841062 + -0.053956446640 -0.098626841062 0.476228570252 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 15.953212941138 18.765586146743 8.395247471322 0.863308639441 -0.443254999104 -0.756985212833 + 1 H 13.771131204099 20.615493002741 7.611989524536 -0.200930881908 0.468126173231 -1.160958093908 + 2 O 14.513210882571 19.684192208442 8.958321352729 -0.662377757533 -0.024871174127 1.917943306741 + + +MDSTEP: 5 +LATTICE_CONSTANT: 1.000000000000 +LATTICE_VECTORS + 28.000000000000 0.000000000000 0.000000000000 + 0.000000000000 28.000000000000 0.000000000000 + 0.000000000000 0.000000000000 28.000000000000 +VIRIAL (KBAR) + 0.154743825476 -0.125714918816 0.000149755944 + -0.125714918816 0.119479071004 -0.140313773379 + 0.000149755944 -0.140313773379 0.457169606881 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 15.972712462196 18.750422243865 8.413062924828 0.308447002711 -0.100596917061 -0.518349474860 + 1 H 13.786987486168 20.622823511243 7.605308823456 -0.219930471300 0.466062785475 -1.095536719299 + 2 O 14.510983383443 19.684685730795 8.957619837020 -0.088516531411 -0.365465868414 1.613886194160 + + +MDSTEP: 10 +LATTICE_CONSTANT: 1.000000000000 +LATTICE_VECTORS + 28.000000000000 0.000000000000 0.000000000000 + 0.000000000000 28.000000000000 0.000000000000 + 0.000000000000 0.000000000000 28.000000000000 +VIRIAL (KBAR) + -0.091192063445 0.052076615726 0.020742614517 + 0.052076615726 -0.012621430602 -0.137196630015 + 0.020742614517 -0.137196630015 0.376312058179 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 15.993574661987 18.734845521277 8.428473898762 -0.421531963990 0.478003484039 -0.602669270783 + 1 H 13.801966849306 20.632160064055 7.593719582169 0.265214977762 0.076407086378 -0.963824371968 + 2 O 14.508725280299 19.685078876234 8.957379058834 0.156316986228 -0.554410570417 1.566493642751 + + +MDSTEP: 15 +LATTICE_CONSTANT: 1.000000000000 +LATTICE_VECTORS + 28.000000000000 0.000000000000 0.000000000000 + 0.000000000000 28.000000000000 0.000000000000 + 0.000000000000 0.000000000000 28.000000000000 +VIRIAL (KBAR) + -0.247917742642 0.164910534300 0.034034337680 + 0.164910534300 -0.098300168752 -0.128317310754 + 0.034034337680 -0.128317310754 0.301502887031 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 16.013474681966 18.720459436062 8.442030452618 -0.543198631066 0.457161183663 -0.206821526696 + 1 H 13.816825157151 20.642826422172 7.577781781099 0.022709639914 0.211549051866 -0.758980258266 + 2 O 14.506535423527 19.685313227829 8.957529083034 0.520488991152 -0.668710235529 0.965801784963 + + +MDSTEP: 20 +LATTICE_CONSTANT: 1.000000000000 +LATTICE_VECTORS + 28.000000000000 0.000000000000 0.000000000000 + 0.000000000000 28.000000000000 0.000000000000 + 0.000000000000 0.000000000000 28.000000000000 +VIRIAL (KBAR) + -0.404277528792 0.286670843238 0.018904177312 + 0.286670843238 -0.202681869786 -0.083866196906 + 0.018904177312 -0.083866196906 0.189108946079 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 16.030788395118 18.708219053395 8.454627488439 -0.812329959008 0.587918500063 0.000941318509 + 1 H 13.831803451625 20.654370023278 7.558509583331 0.039826431878 0.100785737160 -0.450166047811 + 2 O 14.504500950754 19.685357126714 8.957949634007 0.772503527130 -0.688704237222 0.449224729302 + + diff --git a/tests/abacus.md/OUT.abacus/running_md.log b/tests/abacus.md/OUT.abacus/running_md.log new file mode 100644 index 000000000..c099ca4da --- /dev/null +++ b/tests/abacus.md/OUT.abacus/running_md.log @@ -0,0 +1,2284 @@ + + WELCOME TO ABACUS + + 'Atomic-orbital Based Ab-initio Computation at UStc' + + Website: http://abacus.ustc.edu.cn/ + + Version: Parallel, in development + Processor Number is 4 + Start Time is Wed Apr 13 14:58:14 2022 + + ------------------------------------------------------------------------------------ + + READING GENERAL INFORMATION + global_out_dir = OUT.abacus/ + global_in_card = INPUT + pseudo_dir = + orbital_dir = + pseudo_type = auto + DRANK = 1 + DSIZE = 4 + DCOLOR = 1 + GRANK = 1 + GSIZE = 1 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading atom information in unitcell: | + | From the input file and the structure file we know the number of | + | different elments in this unitcell, then we list the detail | + | information for each element, especially the zeta and polar atomic | + | orbital number for each element. The total atom number is counted. | + | We calculate the nearest atom distance for each atom and show the | + | Cartesian and Direct coordinates for each atom. We list the file | + | address for atomic orbitals. The volume and the lattice vectors | + | in real and reciprocal space is also shown. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + READING UNITCELL INFORMATION + ntype = 2 + atom label for species 1 = H + atom label for species 2 = O + lattice constant (Bohr) = 1 + lattice constant (Angstrom) = 0.529177 + + READING ATOM TYPE 1 + atom label = H + L=0, number of zeta = 2 + L=1, number of zeta = 1 + number of atom for this type = 2 + start magnetization = FALSE + start magnetization = FALSE + + READING ATOM TYPE 2 + atom label = O + L=0, number of zeta = 2 + L=1, number of zeta = 2 + L=2, number of zeta = 1 + number of atom for this type = 1 + start magnetization = FALSE + + TOTAL ATOM NUMBER = 3 + + CARTESIAN COORDINATES ( UNIT = 1 Bohr ). + atom x y z mag vx vy vz + tauc_H1 15.9532129411 18.7655861467 8.39524747132 0 0 0 0 + tauc_H2 13.7711312041 20.6154930027 7.61198952454 0 0 0 0 + tauc_O1 14.5132108826 19.6841922084 8.95832135273 0 0 0 0 + + + READING ORBITAL FILE NAMES FOR LCAO + orbital file: H_gga_8au_60Ry_2s1p.orb + orbital file: O_gga_7au_60Ry_2s2p1d.orb + + Volume (Bohr^3) = 21952 + Volume (A^3) = 3252.94689686 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +28 +0 +0 + +0 +28 +0 + +0 +0 +28 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.0357142857143 +0 +0 + +0 +0.0357142857143 +0 + +0 -0 +0.0357142857143 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading pseudopotentials files: | + | The pseudopotential file is in UPF format. The 'NC' indicates that | + | the type of pseudopotential is 'norm conserving'. Functional of | + | exchange and correlation is decided by 4 given parameters in UPF | + | file. We also read in the 'core correction' if there exists. | + | Also we can read the valence electrons number and the maximal | + | angular momentum used in this pseudopotential. We also read in the | + | trail wave function, trail atomic density and local-pseudopotential| + | on logrithmic grid. The non-local pseudopotential projector is also| + | read in if there is any. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is H_ONCV_PBE-1.0.upf + pseudopotential type = NC + exchange-correlation functional = PBE + nonlocal core correction = 0 + valence electrons = 1 + lmax = 0 + number of zeta = 0 + number of projectors = 2 + L of projector = 0 + L of projector = 0 + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is O_ONCV_PBE-1.0.upf + pseudopotential type = NC + exchange-correlation functional = PBE + nonlocal core correction = 0 + valence electrons = 6 + lmax = 1 + number of zeta = 0 + number of projectors = 4 + L of projector = 0 + L of projector = 0 + L of projector = 1 + L of projector = 1 + initial pseudo atomic orbital number = 0 + NLOCAL = 23 + + SETUP THE ELECTRONS NUMBER + electron number of element H = 1 + total electron number of element H = 2 + electron number of element O = 6 + total electron number of element O = 6 + occupied bands = 4 + NLOCAL = 23 + NBANDS = 6 + NBANDS = 6 + DONE : SETUP UNITCELL Time : 0.0345590766519 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup K-points | + | We setup the k-points according to input parameters. | + | The reduced k-points are set according to symmetry operations. | + | We treat the spin as another set of k-points. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP K-POINTS + nspin = 1 + Input type of k points = Monkhorst-Pack(Gamma) + nkstot = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 1 + + k-point number in this process = 1 + minimum distributed K point number = 1 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0 0 0 2 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 2 + DONE : INIT K-POINTS Time : 0.0349359968677 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP THE PLANE WAVE BASIS + energy cutoff for wavefunc (unit:Ry) = 50 + [fft grid for wave functions] = 128, 128, 128 + [fft grid for charge/potential] = 128, 128, 128 + [fft grid division] = 2, 2, 2 + [big fft grid for charge/potential] = 64, 64, 64 + nbxx = 65536 + nrxx = 524288 + + SETUP PLANE WAVES FOR CHARGE/POTENTIAL + number of plane waves = 1048171 + number of sticks = 12469 + + SETUP PLANE WAVES FOR WAVE FUNCTIONS + number of plane waves = 1048171 + number of sticks = 12469 + + PARALLEL PW FOR CHARGE/POTENTIAL + PROC COLUMNS(POT) PW + 1 3117 262043 + 2 3118 262044 + 3 3117 262043 + 4 3117 262041 + --------------- sum ------------------- + 4 12469 1048171 + + PARALLEL PW FOR WAVE FUNCTIONS + PROC COLUMNS(W) PW + 1 3117 262043 + 2 3118 262044 + 3 3117 262043 + 4 3117 262041 + --------------- sum ------------------- + 4 12469 1048171 + + SETUP COORDINATES OF PLANE WAVES + number of total plane waves = 1048171 + + SETUP COORDINATES OF PLANE WAVES + number of |g| = 3309 + max |g| = 5.06505102041 + min |g| = 0 + DONE : INIT PLANEWAVE Time : 1.2043611249 (SEC) + + DONE : INIT CHARGE Time : 1.25489114318 (SEC) + + DONE : INIT POTENTIAL Time : 1.26592466421 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup numerical orbitals: | + | This part setup: numerical atomic orbitals, non-local projectors | + | and neutral potential (1D). The atomic orbitals information | + | including the radius, angular momentum and zeta number. | + | The neutral potential is the sum of local part of pseudopotential | + | and potential given by atomic charge, they will cancel out beyond | + | a certain radius cutoff, because the Z/r character. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP ONE DIMENSIONAL ORBITALS/POTENTIAL + delta k (1/Bohr) = 0.01 + delta r (Bohr) = 0.01 + dr_uniform (Bohr) = 0.001 + rmax (Bohr) = 30 + kmesh = 711 + ORBITAL L N nr dr RCUT CHECK_UNIT NEW_UNIT + 1 0 0 801 0.01 8 1 1 + 2 0 1 801 0.01 8 1 1 + 3 1 0 801 0.01 8 1 1 + ORBITAL L N nr dr RCUT CHECK_UNIT NEW_UNIT + 1 0 0 701 0.01 7 1 1 + 2 0 1 701 0.01 7 1 1 + 3 1 0 701 0.01 7 1 1 + 4 1 1 701 0.01 7 1 1 + 5 2 0 701 0.01 7 1 1 + SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS + SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS + max number of nonlocal projetors among all species is 4 + + SETUP THE TWO-CENTER INTEGRATION TABLES + + SETUP THE DIVISION OF H/S MATRIX + divide the H&S matrix using 2D block algorithms. + nb2d = 1 + trace_loc_row dimension = 23 + trace_loc_col dimension = 23 + nloc = 144 + init_chg = atomic + nloc = 144 + searching radius is (Bohr)) = 16.01 + searching radius unit is (Bohr)) = 1 + enter setAlltoallvParameter, nblk = 1 +checkpoint 2 + pnum = 0 + prow = 0 + pcol = 0 + nRow_in_proc = 12 + nCol_in_proc = 12 + pnum = 1 + prow = 0 + pcol = 1 + nRow_in_proc = 12 + nCol_in_proc = 11 + pnum = 2 + prow = 1 + pcol = 0 + nRow_in_proc = 11 + nCol_in_proc = 12 + pnum = 3 + prow = 1 + pcol = 1 + nRow_in_proc = 11 + nCol_in_proc = 11 +receiver_size is 529 ; receiver_size of each process is: +144 132 132 121 +sender_size is 436 ; sender_size of each process is: +144 144 144 4 + gamma_only_local = 1 + + LCAO ALGORITHM ------------- MD = 1 ELEC = 1 -------------------------------- + +temp variables are deleted + +vlocal exchange index is built + buffer size(M): = 0 + buffer index size(M): = 0 + vlocal data are put in sender_buffer, size(M): = 0 + vlocal data are exchanged, received size(M): = 0 + start solver, ks_solver = genelpa + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = 1 + number of non-zero elements in sender_buffer = 436 + sender_size = 436 + last sender_buffer = 0.000987248 + number of non-zero elements in receiver_buffer = 529 + receiver_size = 529 + last receiver_buffer = 0.000213871 + + Density error is 0.22907025181 + + LCAO ALGORITHM ------------- MD = 1 ELEC = 2 -------------------------------- + +temp variables are deleted + vlocal data are put in sender_buffer, size(M): = 0 + vlocal data are exchanged, received size(M): = 0 + start solver, ks_solver = genelpa + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = 1 + number of non-zero elements in sender_buffer = 436 + sender_size = 436 + last sender_buffer = 0.00124178 + number of non-zero elements in receiver_buffer = 529 + receiver_size = 529 + last receiver_buffer = 0.000232881 + + Density error is 0.0983063523487 + + LCAO ALGORITHM ------------- MD = 1 ELEC = 3 -------------------------------- + +temp variables are deleted + vlocal data are put in sender_buffer, size(M): = 0 + vlocal data are exchanged, received size(M): = 0 + start solver, ks_solver = genelpa + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = 1 + number of non-zero elements in sender_buffer = 436 + sender_size = 436 + last sender_buffer = 0.00119187 + number of non-zero elements in receiver_buffer = 529 + receiver_size = 529 + last receiver_buffer = 0.00023854 + + Density error is 0.0630382071563 + + LCAO ALGORITHM ------------- MD = 1 ELEC = 4 -------------------------------- + +temp variables are deleted + vlocal data are put in sender_buffer, size(M): = 0 + vlocal data are exchanged, received size(M): = 0 + start solver, ks_solver = genelpa + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = 1 + number of non-zero elements in sender_buffer = 436 + sender_size = 436 + last sender_buffer = 0.00111123 + number of non-zero elements in receiver_buffer = 529 + receiver_size = 529 + last receiver_buffer = 0.000247594 + + Density error is 0.00212188907864 + + charge density convergence is achieved + final etot is -466.692851174 eV + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.86330858 -0.44325497 -0.75698516 + H2 -0.20093087 +0.46812614 -1.160958 + O1 -0.66237771 -0.024871173 +1.9179432 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +0.342474 -0.250612 -0.053956 + -0.250612 +0.199085 -0.098627 + -0.053956 -0.098627 +0.476229 + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 0 + ------------------------------------------- + +output Pressure for check! +Virtual Pressure is +0.364728 Kbar +Virial Term is +0.339263 Kbar +Kenetic Term is +0.025466 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +0.381046 -0.260771 -0.035926 + -0.260771 +0.213637 -0.116654 + -0.035926 -0.116654 +0.499502 + nloc = +144 + searching radius is (Bohr)) = +16.010000 + searching radius unit is (Bohr)) = +1.000000 + enter setAlltoallvParameter, nblk = +1 +checkpoint 2 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +12 + nCol_in_proc = +12 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +12 + nCol_in_proc = +11 + pnum = +2 + prow = +1 + pcol = +0 + nRow_in_proc = +11 + nCol_in_proc = +12 + pnum = +3 + prow = +1 + pcol = +1 + nRow_in_proc = +11 + nCol_in_proc = +11 +receiver_size is +529 ; receiver_size of each process is: ++144 +132 +132 +121 +sender_size is +436 ; sender_size of each process is: ++144 +144 +144 +4 + gamma_only_local = +1 + + LCAO ALGORITHM ------------- MD = 2 ELEC = 1 -------------------------------- + +temp variables are deleted + +vlocal exchange index is built + buffer size(M): = 0 + buffer index size(M): = 0 + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + start solver, ks_solver = genelpa + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +436 + sender_size = +436 + last sender_buffer = +0.001111 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000246 + + Density error is +0.000812965099 + + charge density convergence is achieved + final etot is -466.694119113669 eV + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.64655531 -0.33147708 -0.63237758 + H2 -0.27582922 +0.48531937 -1.07451897 + O1 -0.37072609 -0.15384229 +1.70689655 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +0.304825 -0.225915 -0.041597 + -0.225915 +0.184120 -0.109536 + -0.041597 -0.109536 +0.476180 + nloc = +144 + searching radius is (Bohr)) = +16.010000 + searching radius unit is (Bohr)) = +1.000000 + enter setAlltoallvParameter, nblk = +1 +checkpoint 2 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +12 + nCol_in_proc = +12 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +12 + nCol_in_proc = +11 + pnum = +2 + prow = +1 + pcol = +0 + nRow_in_proc = +11 + nCol_in_proc = +12 + pnum = +3 + prow = +1 + pcol = +1 + nRow_in_proc = +11 + nCol_in_proc = +11 +receiver_size is +529 ; receiver_size of each process is: ++144 +132 +132 +121 +sender_size is +436 ; sender_size of each process is: ++144 +144 +144 +4 + gamma_only_local = +1 + + LCAO ALGORITHM ------------- MD = 3 ELEC = 1 -------------------------------- + +temp variables are deleted + +vlocal exchange index is built + buffer size(M): = 0 + buffer index size(M): = 0 + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + start solver, ks_solver = genelpa + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +436 + sender_size = +436 + last sender_buffer = +0.001109 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000249 + + Density error is +0.000712200370 + + charge density convergence is achieved + final etot is -466.695421284274 eV + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.61896149 -0.29339215 -0.65503589 + H2 -0.21205075 +0.46474918 -1.12721978 + O1 -0.40691074 -0.17135703 +1.78225568 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +0.270131 -0.203129 -0.030432 + -0.203129 +0.169841 -0.118202 + -0.030432 -0.118202 +0.473338 + nloc = +144 + searching radius is (Bohr)) = +16.010000 + searching radius unit is (Bohr)) = +1.000000 + enter setAlltoallvParameter, nblk = +1 +checkpoint 2 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +12 + nCol_in_proc = +12 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +12 + nCol_in_proc = +11 + pnum = +2 + prow = +1 + pcol = +0 + nRow_in_proc = +11 + nCol_in_proc = +12 + pnum = +3 + prow = +1 + pcol = +1 + nRow_in_proc = +11 + nCol_in_proc = +11 +receiver_size is +529 ; receiver_size of each process is: ++144 +132 +132 +121 +sender_size is +436 ; sender_size of each process is: ++144 +144 +144 +4 + gamma_only_local = +1 + + LCAO ALGORITHM ------------- MD = 4 ELEC = 1 -------------------------------- + +temp variables are deleted + +vlocal exchange index is built + buffer size(M): = 0 + buffer index size(M): = 0 + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + start solver, ks_solver = genelpa + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +436 + sender_size = +436 + last sender_buffer = +0.001106 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000249 + + Density error is +0.000693457887 + + charge density convergence is achieved + final etot is -466.696750196281 eV + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.48644933 -0.21743108 -0.58788434 + H2 -0.24325232 +0.47926564 -1.10488732 + O1 -0.24319701 -0.26183455 +1.69277166 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +0.232348 -0.178143 -0.019038 + -0.178143 +0.154110 -0.127129 + -0.019038 -0.127129 +0.469916 + nloc = +144 + searching radius is (Bohr)) = +16.010000 + searching radius unit is (Bohr)) = +1.000000 + enter setAlltoallvParameter, nblk = +1 +checkpoint 2 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +12 + nCol_in_proc = +12 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +12 + nCol_in_proc = +11 + pnum = +2 + prow = +1 + pcol = +0 + nRow_in_proc = +11 + nCol_in_proc = +12 + pnum = +3 + prow = +1 + pcol = +1 + nRow_in_proc = +11 + nCol_in_proc = +11 +receiver_size is +529 ; receiver_size of each process is: ++144 +132 +132 +121 +sender_size is +436 ; sender_size of each process is: ++144 +144 +144 +4 + gamma_only_local = +1 + + LCAO ALGORITHM ------------- MD = 5 ELEC = 1 -------------------------------- + +temp variables are deleted + +vlocal exchange index is built + buffer size(M): = 0 + buffer index size(M): = 0 + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + start solver, ks_solver = genelpa + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +436 + sender_size = +436 + last sender_buffer = +0.001105 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000251 + + Density error is +0.000831214560 + + charge density convergence is achieved + final etot is -466.698028090263 eV + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.40250864 -0.15283133 -0.57921295 + H2 -0.19163250 +0.44793586 -1.10996658 + O1 -0.21087614 -0.29510452 +1.68917953 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +0.192212 -0.150822 -0.009745 + -0.150822 +0.135827 -0.133329 + -0.009745 -0.133329 +0.463055 + nloc = +144 + searching radius is (Bohr)) = +16.010000 + searching radius unit is (Bohr)) = +1.000000 + enter setAlltoallvParameter, nblk = +1 +checkpoint 2 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +12 + nCol_in_proc = +12 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +12 + nCol_in_proc = +11 + pnum = +2 + prow = +1 + pcol = +0 + nRow_in_proc = +11 + nCol_in_proc = +12 + pnum = +3 + prow = +1 + pcol = +1 + nRow_in_proc = +11 + nCol_in_proc = +11 +receiver_size is +529 ; receiver_size of each process is: ++144 +132 +132 +121 +sender_size is +436 ; sender_size of each process is: ++144 +144 +144 +4 + gamma_only_local = +1 + + LCAO ALGORITHM ------------- MD = 6 ELEC = 1 -------------------------------- + +temp variables are deleted + +vlocal exchange index is built + buffer size(M): = 0 + buffer index size(M): = 0 + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + start solver, ks_solver = genelpa + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +436 + sender_size = +436 + last sender_buffer = +0.001101 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000252 + + Density error is +0.000741826297 + + charge density convergence is achieved + final etot is -466.699290513689 eV + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.30844698 -0.10059691 -0.51834944 + H2 -0.21993046 +0.46606276 -1.09553665 + O1 -0.08851653 -0.36546584 +1.61388609 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +0.154744 -0.125715 +0.000150 + -0.125715 +0.119479 -0.140314 + +0.000150 -0.140314 +0.457170 + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 5 + ------------------------------------------- + +output Pressure for check! +Virtual Pressure is +0.270990 Kbar +Virial Term is +0.243798 Kbar +Kenetic Term is +0.027192 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +0.197322 -0.137704 +0.012493 + -0.137704 +0.137750 -0.159772 + +0.012493 -0.159772 +0.477896 + nloc = +144 + searching radius is (Bohr)) = +16.010000 + searching radius unit is (Bohr)) = +1.000000 + enter setAlltoallvParameter, nblk = +1 +checkpoint 2 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +12 + nCol_in_proc = +12 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +12 + nCol_in_proc = +11 + pnum = +2 + prow = +1 + pcol = +0 + nRow_in_proc = +11 + nCol_in_proc = +12 + pnum = +3 + prow = +1 + pcol = +1 + nRow_in_proc = +11 + nCol_in_proc = +11 +receiver_size is +529 ; receiver_size of each process is: ++144 +132 +132 +121 +sender_size is +436 ; sender_size of each process is: ++144 +144 +144 +4 + gamma_only_local = +1 + + LCAO ALGORITHM ------------- MD = 7 ELEC = 1 -------------------------------- + +temp variables are deleted + +vlocal exchange index is built + buffer size(M): = 0 + buffer index size(M): = 0 + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + start solver, ks_solver = genelpa + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +436 + sender_size = +436 + last sender_buffer = +0.001100 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000254 + + Density error is +0.001296852096 + + charge density convergence is achieved + final etot is -466.700352492361 eV + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.18090284 -0.00124347 -0.52452226 + H2 -0.13733836 +0.40367906 -1.08114493 + O1 -0.04356447 -0.40243559 +1.60566719 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +0.108237 -0.092885 +0.006743 + -0.092885 +0.096063 -0.142871 + +0.006743 -0.142871 +0.444942 + nloc = +144 + searching radius is (Bohr)) = +16.010000 + searching radius unit is (Bohr)) = +1.000000 + enter setAlltoallvParameter, nblk = +1 +checkpoint 2 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +12 + nCol_in_proc = +12 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +12 + nCol_in_proc = +11 + pnum = +2 + prow = +1 + pcol = +0 + nRow_in_proc = +11 + nCol_in_proc = +12 + pnum = +3 + prow = +1 + pcol = +1 + nRow_in_proc = +11 + nCol_in_proc = +11 +receiver_size is +529 ; receiver_size of each process is: ++144 +132 +132 +121 +sender_size is +436 ; sender_size of each process is: ++144 +144 +144 +4 + gamma_only_local = +1 + + LCAO ALGORITHM ------------- MD = 8 ELEC = 1 -------------------------------- + +temp variables are deleted + +vlocal exchange index is built + buffer size(M): = 0 + buffer index size(M): = 0 + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + start solver, ks_solver = genelpa + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +436 + sender_size = +436 + last sender_buffer = +0.001095 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000255 + + Density error is +0.001373100441 + + charge density convergence is achieved + final etot is -466.701391168881 eV + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.14255182 -0.00101230 -0.42624709 + H2 -0.21850033 +0.46069015 -1.06078607 + O1 +0.07594851 -0.45967785 +1.48703316 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +0.076272 -0.071788 +0.016002 + -0.071788 +0.082562 -0.149268 + +0.016002 -0.149268 +0.438978 + nloc = +144 + searching radius is (Bohr)) = +16.010000 + searching radius unit is (Bohr)) = +1.000000 + enter setAlltoallvParameter, nblk = +1 +checkpoint 2 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +12 + nCol_in_proc = +12 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +12 + nCol_in_proc = +11 + pnum = +2 + prow = +1 + pcol = +0 + nRow_in_proc = +11 + nCol_in_proc = +12 + pnum = +3 + prow = +1 + pcol = +1 + nRow_in_proc = +11 + nCol_in_proc = +11 +receiver_size is +529 ; receiver_size of each process is: ++144 +132 +132 +121 +sender_size is +436 ; sender_size of each process is: ++144 +144 +144 +4 + gamma_only_local = +1 + + LCAO ALGORITHM ------------- MD = 9 ELEC = 1 -------------------------------- + +temp variables are deleted + +vlocal exchange index is built + buffer size(M): = 0 + buffer index size(M): = 0 + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + start solver, ks_solver = genelpa + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +436 + sender_size = +436 + last sender_buffer = +0.001096 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000256 + + Density error is +0.002916062746 + + charge density convergence is achieved + final etot is -466.701752940586 eV + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.07047054 +0.18417814 -0.50830181 + H2 -0.02028818 +0.30684812 -1.03356989 + O1 +0.09075872 -0.49102625 +1.54187171 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +0.016733 -0.027790 +0.017836 + -0.027790 +0.048898 -0.145410 + +0.017836 -0.145410 +0.417656 + nloc = +144 + searching radius is (Bohr)) = +16.010000 + searching radius unit is (Bohr)) = +1.000000 + enter setAlltoallvParameter, nblk = +1 +checkpoint 2 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +12 + nCol_in_proc = +12 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +12 + nCol_in_proc = +11 + pnum = +2 + prow = +1 + pcol = +0 + nRow_in_proc = +11 + nCol_in_proc = +12 + pnum = +3 + prow = +1 + pcol = +1 + nRow_in_proc = +11 + nCol_in_proc = +11 +receiver_size is +529 ; receiver_size of each process is: ++144 +132 +132 +121 +sender_size is +436 ; sender_size of each process is: ++144 +144 +144 +4 + gamma_only_local = +1 + + LCAO ALGORITHM ------------- MD = 10 ELEC = 1 -------------------------------- + +temp variables are deleted + +vlocal exchange index is built + buffer size(M): = 0 + buffer index size(M): = 0 + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + start solver, ks_solver = genelpa + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +436 + sender_size = +436 + last sender_buffer = +0.001086 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000258 + + Density error is +0.004281856614 + + charge density convergence is achieved + final etot is -466.701784879168 eV + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.03821444 +0.03386400 -0.27622989 + H2 -0.29847686 +0.50989617 -1.00686614 + O1 +0.26026241 -0.54376017 +1.28309603 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +0.005309 -0.022976 +0.029731 + -0.022976 +0.048804 -0.155863 + +0.029731 -0.155863 +0.418836 + nloc = +144 + searching radius is (Bohr)) = +16.010000 + searching radius unit is (Bohr)) = +1.000000 + enter setAlltoallvParameter, nblk = +1 +checkpoint 2 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +12 + nCol_in_proc = +12 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +12 + nCol_in_proc = +11 + pnum = +2 + prow = +1 + pcol = +0 + nRow_in_proc = +11 + nCol_in_proc = +12 + pnum = +3 + prow = +1 + pcol = +1 + nRow_in_proc = +11 + nCol_in_proc = +11 +receiver_size is +529 ; receiver_size of each process is: ++144 +132 +132 +121 +sender_size is +436 ; sender_size of each process is: ++144 +144 +144 +4 + gamma_only_local = +1 + + LCAO ALGORITHM ------------- MD = 11 ELEC = 1 -------------------------------- + +temp variables are deleted + +vlocal exchange index is built + buffer size(M): = 0 + buffer index size(M): = 0 + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + start solver, ks_solver = genelpa + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +436 + sender_size = +436 + last sender_buffer = +0.001095 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000259 + + Density error is +0.008284286772 + + charge density convergence is achieved + final etot is -466.698298260896 eV + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.42153194 +0.47800345 -0.60266923 + H2 +0.26521496 +0.07640708 -0.96382431 + O1 +0.15631698 -0.55441053 +1.56649354 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.091192 +0.052077 +0.020743 + +0.052077 -0.012621 -0.137197 + +0.020743 -0.137197 +0.376312 + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 10 + ------------------------------------------- + +output Pressure for check! +Virtual Pressure is +0.118981 Kbar +Virial Term is +0.090833 Kbar +Kenetic Term is +0.028148 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.049247 +0.041841 +0.026216 + +0.041841 +0.006782 -0.157984 + +0.026216 -0.157984 +0.399408 + nloc = +144 + searching radius is (Bohr)) = +16.010000 + searching radius unit is (Bohr)) = +1.000000 + enter setAlltoallvParameter, nblk = +1 +checkpoint 2 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +12 + nCol_in_proc = +12 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +12 + nCol_in_proc = +11 + pnum = +2 + prow = +1 + pcol = +0 + nRow_in_proc = +11 + nCol_in_proc = +12 + pnum = +3 + prow = +1 + pcol = +1 + nRow_in_proc = +11 + nCol_in_proc = +11 +receiver_size is +529 ; receiver_size of each process is: ++144 +132 +132 +121 +sender_size is +436 ; sender_size of each process is: ++144 +144 +144 +4 + gamma_only_local = +1 + + LCAO ALGORITHM ------------- MD = 12 ELEC = 1 -------------------------------- + +temp variables are deleted + +vlocal exchange index is built + buffer size(M): = 0 + buffer index size(M): = 0 + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + start solver, ks_solver = genelpa + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +436 + sender_size = +436 + last sender_buffer = +0.001068 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000260 + + Density error is +0.013857092147 + + LCAO ALGORITHM ------------- MD = 12 ELEC = 2 -------------------------------- + +temp variables are deleted + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + start solver, ks_solver = genelpa + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +436 + sender_size = +436 + last sender_buffer = +0.001085 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000261 + + Density error is +0.001589448966 + + charge density convergence is achieved + final etot is -466.703909676999 eV + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.28674705 +0.32257779 -0.39663257 + H2 +0.02955609 +0.25720918 -0.94465129 + O1 +0.25719096 -0.57978697 +1.34128386 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.102767 +0.057764 +0.030039 + +0.057764 -0.014383 -0.144341 + +0.030039 -0.144341 +0.373965 + nloc = +144 + searching radius is (Bohr)) = +16.010000 + searching radius unit is (Bohr)) = +1.000000 + enter setAlltoallvParameter, nblk = +1 +checkpoint 2 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +12 + nCol_in_proc = +12 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +12 + nCol_in_proc = +11 + pnum = +2 + prow = +1 + pcol = +0 + nRow_in_proc = +11 + nCol_in_proc = +12 + pnum = +3 + prow = +1 + pcol = +1 + nRow_in_proc = +11 + nCol_in_proc = +11 +receiver_size is +529 ; receiver_size of each process is: ++144 +132 +132 +121 +sender_size is +436 ; sender_size of each process is: ++144 +144 +144 +4 + gamma_only_local = +1 + + LCAO ALGORITHM ------------- MD = 13 ELEC = 1 -------------------------------- + +temp variables are deleted + +vlocal exchange index is built + buffer size(M): = 0 + buffer index size(M): = 0 + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + start solver, ks_solver = genelpa + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +436 + sender_size = +436 + last sender_buffer = +0.001077 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000262 + + Density error is +0.002070240779 + + charge density convergence is achieved + final etot is -466.704036345606 eV + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.32428699 +0.29359387 -0.24641838 + H2 -0.12773856 +0.34751550 -0.88532823 + O1 +0.45202555 -0.64110937 +1.13174660 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.129688 +0.076052 +0.035709 + +0.076052 -0.026981 -0.146605 + +0.035709 -0.146605 +0.363477 + nloc = +144 + searching radius is (Bohr)) = +16.010000 + searching radius unit is (Bohr)) = +1.000000 + enter setAlltoallvParameter, nblk = +1 +checkpoint 2 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +12 + nCol_in_proc = +12 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +12 + nCol_in_proc = +11 + pnum = +2 + prow = +1 + pcol = +0 + nRow_in_proc = +11 + nCol_in_proc = +12 + pnum = +3 + prow = +1 + pcol = +1 + nRow_in_proc = +11 + nCol_in_proc = +11 +receiver_size is +529 ; receiver_size of each process is: ++144 +132 +132 +121 +sender_size is +436 ; sender_size of each process is: ++144 +144 +144 +4 + gamma_only_local = +1 + + LCAO ALGORITHM ------------- MD = 14 ELEC = 1 -------------------------------- + +temp variables are deleted + +vlocal exchange index is built + buffer size(M): = 0 + buffer index size(M): = 0 + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + start solver, ks_solver = genelpa + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +436 + sender_size = +436 + last sender_buffer = +0.001080 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000264 + + Density error is +0.004359931704 + + charge density convergence is achieved + final etot is -466.702852817573 eV + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.55904989 +0.52796169 -0.41105586 + H2 +0.19505420 +0.09971169 -0.84000299 + O1 +0.36399569 -0.62767338 +1.25105885 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.195852 +0.127521 +0.029560 + +0.127521 -0.069558 -0.132591 + +0.029560 -0.132591 +0.330830 + nloc = +144 + searching radius is (Bohr)) = +16.010000 + searching radius unit is (Bohr)) = +1.000000 + enter setAlltoallvParameter, nblk = +1 +checkpoint 2 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +12 + nCol_in_proc = +12 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +12 + nCol_in_proc = +11 + pnum = +2 + prow = +1 + pcol = +0 + nRow_in_proc = +11 + nCol_in_proc = +12 + pnum = +3 + prow = +1 + pcol = +1 + nRow_in_proc = +11 + nCol_in_proc = +11 +receiver_size is +529 ; receiver_size of each process is: ++144 +132 +132 +121 +sender_size is +436 ; sender_size of each process is: ++144 +144 +144 +4 + gamma_only_local = +1 + + LCAO ALGORITHM ------------- MD = 15 ELEC = 1 -------------------------------- + +temp variables are deleted + +vlocal exchange index is built + buffer size(M): = 0 + buffer index size(M): = 0 + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + start solver, ks_solver = genelpa + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +436 + sender_size = +436 + last sender_buffer = +0.001065 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000265 + + Density error is +0.006891676295 + + charge density convergence is achieved + final etot is -466.700543051512 eV + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.34568768 +0.25462803 -0.05926056 + H2 -0.26550846 +0.43144795 -0.80103265 + O1 +0.61119614 -0.68607598 +0.86029320 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.187581 +0.117448 +0.041239 + +0.117448 -0.058254 -0.143489 + +0.041239 -0.143489 +0.334349 + nloc = +144 + searching radius is (Bohr)) = +16.010000 + searching radius unit is (Bohr)) = +1.000000 + enter setAlltoallvParameter, nblk = +1 +checkpoint 2 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +12 + nCol_in_proc = +12 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +12 + nCol_in_proc = +11 + pnum = +2 + prow = +1 + pcol = +0 + nRow_in_proc = +11 + nCol_in_proc = +12 + pnum = +3 + prow = +1 + pcol = +1 + nRow_in_proc = +11 + nCol_in_proc = +11 +receiver_size is +529 ; receiver_size of each process is: ++144 +132 +132 +121 +sender_size is +436 ; sender_size of each process is: ++144 +144 +144 +4 + gamma_only_local = +1 + + LCAO ALGORITHM ------------- MD = 16 ELEC = 1 -------------------------------- + +temp variables are deleted + +vlocal exchange index is built + buffer size(M): = 0 + buffer index size(M): = 0 + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + start solver, ks_solver = genelpa + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +436 + sender_size = +436 + last sender_buffer = +0.001081 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000268 + + Density error is +0.013146435036 + + LCAO ALGORITHM ------------- MD = 16 ELEC = 2 -------------------------------- + +temp variables are deleted + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + start solver, ks_solver = genelpa + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +436 + sender_size = +436 + last sender_buffer = +0.001066 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000268 + + Density error is +0.001586984246 + + charge density convergence is achieved + final etot is -466.703646638347 eV + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.54319860 +0.45716115 -0.20682151 + H2 +0.02270964 +0.21154904 -0.75898021 + O1 +0.52048896 -0.66871019 +0.96580172 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.247918 +0.164911 +0.034034 + +0.164911 -0.098300 -0.128317 + +0.034034 -0.128317 +0.301503 + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 15 + ------------------------------------------- + +output Pressure for check! +Virtual Pressure is +0.012883 Kbar +Virial Term is -0.014905 Kbar +Kenetic Term is +0.027788 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.210636 +0.159462 +0.032546 + +0.159462 -0.080357 -0.150043 + +0.032546 -0.150043 +0.329644 + nloc = +144 + searching radius is (Bohr)) = +16.010000 + searching radius unit is (Bohr)) = +1.000000 + enter setAlltoallvParameter, nblk = +1 +checkpoint 2 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +12 + nCol_in_proc = +12 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +12 + nCol_in_proc = +11 + pnum = +2 + prow = +1 + pcol = +0 + nRow_in_proc = +11 + nCol_in_proc = +12 + pnum = +3 + prow = +1 + pcol = +1 + nRow_in_proc = +11 + nCol_in_proc = +11 +receiver_size is +529 ; receiver_size of each process is: ++144 +132 +132 +121 +sender_size is +436 ; sender_size of each process is: ++144 +144 +144 +4 + gamma_only_local = +1 + + LCAO ALGORITHM ------------- MD = 17 ELEC = 1 -------------------------------- + +temp variables are deleted + +vlocal exchange index is built + buffer size(M): = 0 + buffer index size(M): = 0 + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + start solver, ks_solver = genelpa + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +436 + sender_size = +436 + last sender_buffer = +0.001067 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000269 + + Density error is +0.003632561369 + + charge density convergence is achieved + final etot is -466.702235890628 eV + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.80094970 +0.67278361 -0.30718791 + H2 +0.24366564 +0.00932187 -0.67175682 + O1 +0.55728406 -0.68210548 +0.97894473 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.307521 +0.211953 +0.026554 + +0.211953 -0.138106 -0.113019 + +0.026554 -0.113019 +0.268271 + nloc = +144 + searching radius is (Bohr)) = +16.010000 + searching radius unit is (Bohr)) = +1.000000 + enter setAlltoallvParameter, nblk = +1 +checkpoint 2 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +12 + nCol_in_proc = +12 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +12 + nCol_in_proc = +11 + pnum = +2 + prow = +1 + pcol = +0 + nRow_in_proc = +11 + nCol_in_proc = +12 + pnum = +3 + prow = +1 + pcol = +1 + nRow_in_proc = +11 + nCol_in_proc = +11 +receiver_size is +529 ; receiver_size of each process is: ++144 +132 +132 +121 +sender_size is +436 ; sender_size of each process is: ++144 +144 +144 +4 + gamma_only_local = +1 + + LCAO ALGORITHM ------------- MD = 18 ELEC = 1 -------------------------------- + +temp variables are deleted + +vlocal exchange index is built + buffer size(M): = 0 + buffer index size(M): = 0 + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + start solver, ks_solver = genelpa + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +436 + sender_size = +436 + last sender_buffer = +0.001054 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000271 + + Density error is +0.005595449442 + + charge density convergence is achieved + final etot is -466.700163595798 eV + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.59763214 +0.43904849 -0.03472448 + H2 -0.09248416 +0.25763720 -0.63673302 + O1 +0.69011630 -0.69668569 +0.67145750 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.303840 +0.206886 +0.033204 + +0.206886 -0.132651 -0.117370 + +0.033204 -0.117370 +0.264195 + nloc = +144 + searching radius is (Bohr)) = +16.010000 + searching radius unit is (Bohr)) = +1.000000 + enter setAlltoallvParameter, nblk = +1 +checkpoint 2 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +12 + nCol_in_proc = +12 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +12 + nCol_in_proc = +11 + pnum = +2 + prow = +1 + pcol = +0 + nRow_in_proc = +11 + nCol_in_proc = +12 + pnum = +3 + prow = +1 + pcol = +1 + nRow_in_proc = +11 + nCol_in_proc = +11 +receiver_size is +529 ; receiver_size of each process is: ++144 +132 +132 +121 +sender_size is +436 ; sender_size of each process is: ++144 +144 +144 +4 + gamma_only_local = +1 + + LCAO ALGORITHM ------------- MD = 19 ELEC = 1 -------------------------------- + +temp variables are deleted + +vlocal exchange index is built + buffer size(M): = 0 + buffer index size(M): = 0 + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + start solver, ks_solver = genelpa + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +436 + sender_size = +436 + last sender_buffer = +0.001066 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000273 + + Density error is +0.010881139789 + + LCAO ALGORITHM ------------- MD = 19 ELEC = 2 -------------------------------- + +temp variables are deleted + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + start solver, ks_solver = genelpa + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +436 + sender_size = +436 + last sender_buffer = +0.001054 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000273 + + Density error is +0.001371997750 + + charge density convergence is achieved + final etot is -466.701537327762 eV + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.77301593 +0.61134487 -0.14930516 + H2 +0.13253222 +0.07664781 -0.58340174 + O1 +0.64048370 -0.68799268 +0.73270691 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.355835 +0.248594 +0.024707 + +0.248594 -0.169021 -0.100853 + +0.024707 -0.100853 +0.231354 + nloc = +144 + searching radius is (Bohr)) = +16.010000 + searching radius unit is (Bohr)) = +1.000000 + enter setAlltoallvParameter, nblk = +1 +checkpoint 2 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +12 + nCol_in_proc = +12 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +12 + nCol_in_proc = +11 + pnum = +2 + prow = +1 + pcol = +0 + nRow_in_proc = +11 + nCol_in_proc = +12 + pnum = +3 + prow = +1 + pcol = +1 + nRow_in_proc = +11 + nCol_in_proc = +11 +receiver_size is +529 ; receiver_size of each process is: ++144 +132 +132 +121 +sender_size is +436 ; sender_size of each process is: ++144 +144 +144 +4 + gamma_only_local = +1 + + LCAO ALGORITHM ------------- MD = 20 ELEC = 1 -------------------------------- + +temp variables are deleted + +vlocal exchange index is built + buffer size(M): = 0 + buffer index size(M): = 0 + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + start solver, ks_solver = genelpa + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +436 + sender_size = +436 + last sender_buffer = +0.001054 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000275 + + Density error is +0.003244323553 + + charge density convergence is achieved + final etot is -466.699800890155 eV + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.98747030 +0.79286130 -0.23966801 + H2 +0.33571389 -0.11433771 -0.49025776 + O1 +0.65175640 -0.67852359 +0.72992577 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.407715 +0.290577 +0.015274 + +0.290577 -0.205965 -0.083362 + +0.015274 -0.083362 +0.197294 + nloc = +144 + searching radius is (Bohr)) = +16.010000 + searching radius unit is (Bohr)) = +1.000000 + enter setAlltoallvParameter, nblk = +1 +checkpoint 2 + pnum = +0 + prow = +0 + pcol = +0 + nRow_in_proc = +12 + nCol_in_proc = +12 + pnum = +1 + prow = +0 + pcol = +1 + nRow_in_proc = +12 + nCol_in_proc = +11 + pnum = +2 + prow = +1 + pcol = +0 + nRow_in_proc = +11 + nCol_in_proc = +12 + pnum = +3 + prow = +1 + pcol = +1 + nRow_in_proc = +11 + nCol_in_proc = +11 +receiver_size is +529 ; receiver_size of each process is: ++144 +132 +132 +121 +sender_size is +436 ; sender_size of each process is: ++144 +144 +144 +4 + gamma_only_local = +1 + + LCAO ALGORITHM ------------- MD = 21 ELEC = 1 -------------------------------- + +temp variables are deleted + +vlocal exchange index is built + buffer size(M): = 0 + buffer index size(M): = 0 + vlocal data are put in sender_buffer, size(M): = +0 + vlocal data are exchanged, received size(M): = +0 + start solver, ks_solver = genelpa + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + cal_dk_gamma_from_2D, NSPIN = +1 + number of non-zero elements in sender_buffer = +436 + sender_size = +436 + last sender_buffer = +0.001042 + number of non-zero elements in receiver_buffer = +529 + receiver_size = +529 + last receiver_buffer = +0.000277 + + Density error is +0.004953382147 + + charge density convergence is achieved + final etot is -466.697608297566 eV + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.81232991 +0.58791846 +0.00094132 + H2 +0.03982643 +0.10078573 -0.45016602 + O1 +0.77250348 -0.68870419 +0.44922470 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.404278 +0.286671 +0.018904 + +0.286671 -0.202682 -0.083866 + +0.018904 -0.083866 +0.189109 + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 20 + ------------------------------------------- + +output Pressure for check! +Virtual Pressure is -0.113167 Kbar +Virial Term is -0.139283 Kbar +Kenetic Term is +0.026116 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.373570 +0.287440 +0.010819 + +0.287440 -0.188168 -0.105266 + +0.010819 -0.105266 +0.222236 + + + -------------------------------------------- + !FINAL_ETOT_IS -466.6976082975657505 eV + -------------------------------------------- + + + + + + + |CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%------- + total +132.35550 11 +12.03 +100.00% + Run_lcao lcao_line +132.33977 1 +132.34 +99.99% + PW_Basis gen_pw +1.16916 1 +1.17 +0.88% + PW_complement get_total_pw +0.11398 10 +0.01 +0.09% + PW_complement setup_GVectors +0.25635 10 +0.03 +0.19% + mymath heapsort +0.20875 10 +0.02 +0.16% + PW_Basis setup_struc_factor +0.47204 21 +0.02 +0.36% + ORB_control read_orb_first +0.12504 1 +0.13 +0.09% + LCAO_Orbitals Read_Orbitals +0.12504 1 +0.13 +0.09% + ORB_control set_orb_tables +1.21148 1 +1.21 +0.92% + ORB_gen_tables gen_tables +1.21148 1 +1.21 +0.92% + ORB_table_phi init_Table +0.71243 1 +0.71 +0.54% + ORB_table_phi cal_ST_Phi12_R +0.70420 126 +0.01 +0.53% + ORB_table_beta init_Table_Beta +0.30461 1 +0.30 +0.23% + ORB_table_beta VNL_PhiBeta_R +0.30229 56 +0.01 +0.23% + Potential init_pot +24.59861 42 +0.59 +18.59% + Potential set_local_pot +1.80187 42 +0.04 +1.36% + FFT FFT3D +39.89220 1316 +0.03 +30.14% + Charge atomic_rho +3.11639 41 +0.08 +2.35% + Potential v_of_rho +36.45681 69 +0.53 +27.54% + XC_Functional v_xc +39.40750 90 +0.44 +29.77% + H_Hartree_pw v_hartree +5.69526 69 +0.08 +4.30% + Potential set_vr_eff +0.22940 69 +0.00 +0.17% + Run_MD_LCAO opt_ions +128.93060 1 +128.93 +97.41% + NVT_NHC setup +8.70219 1 +8.70 +6.57% + MD_func force_stress +63.15373 11 +5.74 +47.72% + LOOP_elec solve_elec_stru +30.69312 21 +1.46 +23.19% + LOOP_elec set_matrix_grid +1.76637 21 +0.08 +1.33% + Grid_Technique init +1.76335 21 +0.08 +1.33% + Grid_BigCellgrid_expansion_index +1.39932 42 +0.03 +1.06% + LOOP_elec solver +28.90742 21 +1.38 +21.84% + ELEC_scf scf +28.90729 21 +1.38 +21.84% + H_Ewald_pw compute_ewald +0.21927 21 +0.01 +0.17% + ELEC_cband_gamma cal_bands +5.01029 27 +0.19 +3.79% + LCAO_Hamilt cal_Hgamma +4.88214 27 +0.18 +3.69% + Gint_Gamma cal_vlocal +4.88196 27 +0.18 +3.69% + Gint_Gamma gamma_vlocal +3.34387 27 +0.12 +2.53% + Local_Orbital_Cha sum_bands +6.29288 27 +0.23 +4.75% + Gint_Gamma cal_rho +6.22736 27 +0.23 +4.71% + Gint_Gamma gamma_charge +6.22723 27 +0.23 +4.70% + Gint_Gamma reduce_charge +1.93070 27 +0.07 +1.46% + Charge mix_rho +2.62751 27 +0.10 +1.99% + Force_Stress_LCAO getForceStress +82.70782 21 +3.94 +62.49% + Forces cal_force_loc +1.64530 21 +0.08 +1.24% + Forces cal_force_ew +0.76779 21 +0.04 +0.58% + Stress_Func stress_loc +2.86125 21 +0.14 +2.16% + Stress_Func stress_har +2.01964 21 +0.10 +1.53% + Stress_Func stress_ew +1.07900 21 +0.05 +0.82% + Stress_Func stress_gga +4.78231 21 +0.23 +3.61% + Force_LCAO_gamma ftable_gamma +56.46509 21 +2.69 +42.66% + Force_LCAO_gamma cal_fvl_dphi +56.40976 21 +2.69 +42.62% + Gint_Gamma cal_force +44.33796 21 +2.11 +33.50% + Gint_Gamma gamma_force +26.79047 21 +1.28 +20.24% + Gint_Gamma gamma_force_wait +17.53623 21 +0.84 +13.25% + MD_func md_force_stress +60.66036 11 +5.51 +45.83% + ---------------------------------------------------------------------------------------- + + CLASS_NAME---------|NAME---------------|MEMORY(MB)-------- + +1374.8320 + ORB_table_phi Jl(x) +97.8037 + Charge_Pulay Rrho +32.0000 + Charge_Pulay dRrho +28.0000 + Charge_Pulay drho +28.0000 + Use_FFT porter +8.0000 + PW_Basis struc_fac +7.9969 + Grid_Meshcell index2normal +4.1684 + Grid_Meshcell index2ucell +4.1684 + Charge rho +4.0000 + Charge rho_save +4.0000 + Charge rho_core +4.0000 + Potential vltot +4.0000 + Potential vr +4.0000 + Potential vr_eff +4.0000 + Potential vr_eff1 +4.0000 + Potential vnew +4.0000 + Charge_Pulay rho_save2 +4.0000 + ORB_table_phi Table_SR&TR +3.2158 + Charge rhog +1.9992 + Charge rhog_save +1.9992 + Charge kin_r +1.9992 + Charge kin_r_save +1.9992 + Charge rhog_core +1.9992 + ORB_table_beta Table_NR +1.0437 + ---------------------------------------------------------- + + Start Time : Wed Apr 13 14:58:14 2022 + Finish Time : Wed Apr 13 15:00:27 2022 + Total Time : 0 h 2 mins 13 secs diff --git a/tests/abacus.md/STRU b/tests/abacus.md/STRU new file mode 100644 index 000000000..1152c0614 --- /dev/null +++ b/tests/abacus.md/STRU @@ -0,0 +1,32 @@ +ATOMIC_SPECIES +H 1.008 H_ONCV_PBE-1.0.upf +O 15.9994 O_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_8au_60Ry_2s1p.orb +O_gga_7au_60Ry_2s2p1d.orb + +NUMERICAL_DESCRIPTOR +jle.orb + + +LATTICE_CONSTANT +1 + +LATTICE_VECTORS +28 0 0 +0 28 0 +0 0 28 + +ATOMIC_POSITIONS +Cartesian + +H +0 +2 +-12.046787058887078 18.76558614676448 8.395247471328744 1 1 1 +-14.228868795885418 20.61549300274637 7.611989524516571 1 1 1 +O +0 +1 +-13.486789117423204 19.684192208418636 8.958321352749174 1 1 1 diff --git a/tests/abacus.md/water_coord b/tests/abacus.md/water_coord new file mode 100644 index 000000000..86266ed12 --- /dev/null +++ b/tests/abacus.md/water_coord @@ -0,0 +1,15 @@ +8.44207673 9.93032054 4.44257364 +7.2873688 10.90924909 4.02809139 +7.68006046 10.41642593 4.74053951 +8.45239543 9.92229615 4.45200117 +7.29575958 10.91312823 4.02455611 +7.67888171 10.41668709 4.74016828 +8.46343523 9.9140533 4.46015631 +7.30368632 10.91806892 4.01842335 +7.67768678 10.41689514 4.74004087 +8.47396587 9.90644051 4.46733013 +7.311549 10.92371331 4.00998943 +7.67652796 10.41701915 4.74012026 +8.48312789 9.89996318 4.47399619 +7.31947517 10.92982192 3.99979102 +7.67545136 10.41704238 4.7403428 \ No newline at end of file diff --git a/tests/abacus.md/water_force b/tests/abacus.md/water_force new file mode 100644 index 000000000..b6ac9021f --- /dev/null +++ b/tests/abacus.md/water_force @@ -0,0 +1,15 @@ +8.63308639e-01 -4.43254999e-01 -7.56985213e-01 +-2.00930882e-01 4.68126173e-01 -1.16095809e+00 +-6.62377758e-01 -2.48711741e-02 1.91794331e+00 +3.08447003e-01 -1.00596917e-01 -5.18349475e-01 +-2.19930471e-01 4.66062785e-01 -1.09553672e+00 +-8.85165314e-02 -3.65465868e-01 1.61388619e+00 +-4.21531964e-01 4.78003484e-01 -6.02669271e-01 +2.65214978e-01 7.64070864e-02 -9.63824372e-01 +1.56316986e-01 -5.54410570e-01 1.56649364e+00 +-5.43198631e-01 4.57161184e-01 -2.06821527e-01 +2.27096399e-02 2.11549052e-01 -7.58980258e-01 +5.20488991e-01 -6.68710236e-01 9.65801785e-01 +-8.12329959e-01 5.87918500e-01 9.41318509e-04 +3.98264319e-02 1.00785737e-01 -4.50166048e-01 +7.72503527e-01 -6.88704237e-01 4.49224729e-01 \ No newline at end of file diff --git a/tests/abacus.md/water_virial b/tests/abacus.md/water_virial new file mode 100644 index 000000000..b707c9aeb --- /dev/null +++ b/tests/abacus.md/water_virial @@ -0,0 +1,15 @@ +6.95335395e-01 -5.08824989e-01 -1.09549510e-01 +-5.08824989e-01 4.04209230e-01 -2.00245250e-01 +-1.09549510e-01 -2.00245250e-01 9.66902194e-01 +3.14181369e-01 -2.55243046e-01 3.04054313e-04 +-2.55243046e-01 2.42582203e-01 -2.84883570e-01 +3.04054313e-04 -2.84883570e-01 9.28206167e-01 +-1.85150181e-01 1.05732829e-01 4.21143979e-02 +1.05732829e-01 -2.56256968e-02 -2.78554734e-01 +4.21143979e-02 -2.78554734e-01 7.64038483e-01 +-5.03355372e-01 3.34823165e-01 6.91010112e-02 +3.34823165e-01 -1.99581996e-01 -2.60526766e-01 +6.91010112e-02 -2.60526766e-01 6.12151015e-01 +-8.20817678e-01 5.82037040e-01 3.83817596e-02 +5.82037040e-01 -4.11511524e-01 -1.70276239e-01 +3.83817596e-02 -1.70276239e-01 3.83953980e-01 \ No newline at end of file diff --git a/tests/abacus.relax/INPUT b/tests/abacus.relax/INPUT new file mode 100644 index 000000000..a67e51868 --- /dev/null +++ b/tests/abacus.relax/INPUT @@ -0,0 +1,28 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix abacus +calculation cell-relax +nbands 6 +symmetry 1 + +#Parameters (2.Iteration) +ecutwfc 50 +scf_thr 1e-7 +scf_nmax 50 + +relax_nmax 5 + +#Parameters (3.Basis) +basis_type pw + +#Parameters (4.Smearing) +smearing_method gaussian +smearing_sigma 0.02 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.4 + +#Parameters (6.Deepks) +cal_force 1 +cal_stress 1 diff --git a/tests/abacus.relax/INPUT.spin b/tests/abacus.relax/INPUT.spin new file mode 100644 index 000000000..cbdc3fdd8 --- /dev/null +++ b/tests/abacus.relax/INPUT.spin @@ -0,0 +1,35 @@ +INPUT_PARAMETERS +suffix spin +calculation relax +ecutwfc 100 +scf_thr 1.0e-3 +scf_nmax 200 +smearing_method gauss +smearing_sigma 0.01 +#ks_solver genelpa +basis_type pw +symmetry 0 +noncolin 1 +nspin 4 + +onsite_radius 3 + +relax_nmax 3 + +force_thr 0.00001 + +sc_mag_switch 1 +decay_grad_switch 1 +sc_thr 1e-4 +nsc 100 +nsc_min 2 +alpha_trial 0.01 +sccut 3 + + + +#md_nstep 3 +#md_type nve +#md_dt 1 +#md_tfirst 300 + diff --git a/tests/abacus.relax/KPT b/tests/abacus.relax/KPT new file mode 100644 index 000000000..c289c0158 --- /dev/null +++ b/tests/abacus.relax/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/abacus.relax/OUT.abacus/INPUT b/tests/abacus.relax/OUT.abacus/INPUT new file mode 100644 index 000000000..88e098762 --- /dev/null +++ b/tests/abacus.relax/OUT.abacus/INPUT @@ -0,0 +1,250 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix abacus #the name of main output directory +latname test #the name of lattice name +stru_file STRU #the filename of file containing atom positions +kpoint_file KPT #the name of file containing k points +pseudo_dir #the directory containing pseudo files +orbital_dir #the directory containing orbital files +pseudo_type auto #the type pseudo files +pseudo_rcut 15 #cut-off radius for radial integration +pseudo_mesh 0 #0: use our own mesh to do radial renormalization; 1: use mesh as in QE +lmaxmax 2 #maximum of l channels used +dft_functional default #exchange correlation functional +calculation cell-relax #test; scf; relax; nscf; ienvelope; istate; sto-scf; sto-md +ntype 2 #atom species number +nspin 1 #1: single spin; 2: up and down spin; 4: noncollinear spin +kspacing 0 #unit in 1/bohr, should be > 0, default is 0 which means read KPT file +nbands 6 #number of bands +nbands_sto 256 #number of stochastic bands +nbands_istate 5 #number of bands around Fermi level for istate calulation +nche_sto 100 #number of orders for Chebyshev expansion in stochastic DFT +symmetry 1 #turn symmetry on or off +init_vel 0 #read velocity from STRU or not +symmetry_prec 1e-05 #accuracy for symmetry +nelec 0 #input number of electrons +tot_magnetization 0 #total magnetization of the system +out_mul 0 # mulliken charge or not +noncolin 0 #using non-collinear-spin +lspinorb 0 #consider the spin-orbit interaction +kpar 1 #devide all processors into kpar groups and k points will be distributed among each group +bndpar 1 #devide all processors into bndpar groups and bands will be distributed among each group + +#Parameters (2.PW) +ecutwfc 50 ##energy cutoff for wave functions +pw_diag_nmax 50 #max iteration number for cg +diago_cg_prec 1 #diago_cg_prec +pw_diag_thr 0.01 #threshold for eigenvalues is cg electron iterations +scf_thr 1e-07 #charge density error +init_wfc atomic #start wave functions are from 'atomic', 'atomic+random', 'random' or 'file' +init_chg atomic #start charge is from 'atomic' or file +chg_extrap atomic #atomic; first-order; second-order; dm:coefficients of SIA +out_chg 0 #>0 output charge density for selected electron steps +out_pot 0 #output realspace potential +out_wfc_pw 0 #output wave functions +out_wfc_r 0 #output wave functions in realspace +out_dos 0 #output energy and dos +out_band 0 #output energy and band structure +out_proj_band 0 #output projected band structure +restart_save 0 #print to disk every step for restart +restart_load 0 #restart from disk +read_file_dir auto #directory of files for reading +nx 0 #number of points along x axis for FFT grid +ny 0 #number of points along y axis for FFT grid +nz 0 #number of points along z axis for FFT grid +cell_factor 1.2 #used in the construction of the pseudopotential tables + +#Parameters (3.Stochastic DFT) +method_sto 1 #1: slow and save memory, 2: fast and waste memory +nbands_sto 256 #number of stochstic orbitals +nche_sto 100 #Chebyshev expansion orders +emin_sto 0 #trial energy to guess the lower bound of eigen energies of the Hamitonian operator +emax_sto 0 #trial energy to guess the upper bound of eigen energies of the Hamitonian operator +seed_sto 0 #the random seed to generate stochastic orbitals +initsto_freq 1000 #frequency to generate new stochastic orbitals when running md + +#Parameters (4.Relaxation) +ks_solver cg #cg; dav; lapack; genelpa; hpseps; scalapack_gvx; cusolver +scf_nmax 50 ##number of electron iterations +out_force 0 #output the out_force or not +relax_nmax 5 #number of ion iteration steps +out_stru 0 #output the structure files after each ion step +force_thr 0.001 #force threshold, unit: Ry/Bohr +force_thr_ev 0.0257112 #force threshold, unit: eV/Angstrom +force_thr_ev2 0 #force invalid threshold, unit: eV/Angstrom +relax_cg_thr 0.5 #threshold for switching from cg to bfgs, unit: eV/Angstrom +stress_thr 0.01 #stress threshold +press1 0 #target pressure, unit: KBar +press2 0 #target pressure, unit: KBar +press3 0 #target pressure, unit: KBar +relax_bfgs_w1 0.01 #wolfe condition 1 for bfgs +relax_bfgs_w2 0.5 #wolfe condition 2 for bfgs +relax_bfgs_rmax 0.8 #maximal trust radius, unit: Bohr +relax_bfgs_rmin 1e-05 #minimal trust radius, unit: Bohr +relax_bfgs_init 0.5 #initial trust radius, unit: Bohr +cal_stress 1 #calculate the stress or not +fixed_axes None #which axes are fixed +relax_method cg #bfgs; sd; cg; cg_bfgs; +out_level ie #ie(for electrons); i(for ions); +out_dm 0 #>0 output density matrix +deepks_out_labels 0 #>0 compute descriptor for deepks +deepks_scf 0 #>0 add V_delta to Hamiltonian +deepks_bandgap 0 #>0 for bandgap label +deepks_out_unittest 0 #if set 1, prints intermediate quantities that shall be used for making unit test +deepks_model #file dir of traced pytorch model: 'model.ptg +deepks_descriptor_lmax2 #lmax used in generating descriptor +deepks_descriptor_rcut0 #rcut used in generating descriptor +deepks_descriptor_ecut0 #ecut used in generating descriptor + +#Parameters (5.LCAO) +basis_type pw #PW; LCAO in pw; LCAO +search_radius -1 #input search radius (Bohr) +search_pbc 1 #input periodic boundary condition +lcao_ecut 0 #energy cutoff for LCAO +lcao_dk 0.01 #delta k for 1D integration in LCAO +lcao_dr 0.01 #delta r for 1D integration in LCAO +lcao_rmax 30 #max R for 1D two-center integration table +out_mat_hs 0 #output H and S matrix +out_mat_hs2 0 #output H(R) and S(R) matrix +out_mat_r 0 #output r(R) matrix +out_wfc_lcao 0 #ouput LCAO wave functions +bx 1 #division of an element grid in FFT grid along x +by 1 #division of an element grid in FFT grid along y +bz 1 #division of an element grid in FFT grid along z + +#Parameters (6.Smearing) +smearing_method gaussian #type of smearing_method: gauss; fd; fixed; mp; mp2; mv +smearing_sigma 0.02 #energy range for smearing + +#Parameters (7.Charge Mixing) +mixing_type pulay #plain; kerker; pulay; pulay-kerker; broyden +mixing_beta 0.4 #mixing parameter: 0 means no new charge +mixing_ndim 8 #mixing dimension in pulay +mixing_gg0 0 #mixing parameter in kerker + +#Parameters (8.DOS) +dos_emin_ev -15 #minimal range for dos +dos_emax_ev 15 #maximal range for dos +dos_edelta_ev 0.01 #delta energy for dos +dos_scale 0.01 #scale dos range by +dos_sigma 0.07 #gauss b coefficeinet(default=0.07) + +#Parameters (9.Molecular dynamics) +md_type 1 #choose ensemble +md_nstep 10 #md steps +md_ensolver FP #choose potential +md_dt 1 #time step +md_mnhc 4 #number of Nose-Hoover chains +md_tfirst -1 #temperature first +md_tlast -1 #temperature last +md_dumpfreq 1 #The period to dump MD information +md_restartfreq 5 #The period to output MD restart information +md_seed -1 #random seed for MD +md_restart 0 #whether restart +lj_rcut 8.5 #cutoff radius of LJ potential +lj_epsilon 0.01032 #the value of epsilon for LJ potential +lj_sigma 3.405 #the value of sigma for LJ potential +msst_direction 2 #the direction of shock wave +msst_vel 0 #the velocity of shock wave +msst_vis 0 #artificial viscosity +msst_tscale 0.01 #reduction in initial temperature +msst_qmass -1 #mass of thermostat +md_tfreq 0 #oscillation frequency, used to determine qmass of NHC +md_damp 1 #damping parameter (time units) used to add force in Langevin method + +#Parameters (10.Electric field and dipole correction) +efield_flag 0 #add electric field +dip_cor_flag 0 #dipole correction +efield_dir 2 #the direction of the electric field or dipole correction +efield_pos_max 0.5 #position of the maximum of the saw-like potential along crystal axis efield_dir +efield_pos_dec 0.1 #zone in the unit cell where the saw-like potential decreases +efield_amp 0 #amplitude of the electric field + +#Parameters (11.Test) +out_alllog 0 #output information for each processor, when parallel +nurse 0 #for coders +colour 0 #for coders, make their live colourful +t_in_h 1 #calculate the kinetic energy or not +vl_in_h 1 #calculate the local potential or not +vnl_in_h 1 #calculate the nonlocal potential or not +vh_in_h 1 #calculate the hartree potential or not +vion_in_h 1 #calculate the local ionic potential or not +test_force 0 #test the force +test_stress 0 #test the force + +#Parameters (13.vdW Correction) +vdw_method none #the method of calculating vdw (none ; d2 ; d3_0 ; d3_bj +vdw_s6 default #scale parameter of d2/d3_0/d3_bj +vdw_s8 default #scale parameter of d3_0/d3_bj +vdw_a1 default #damping parameter of d3_0/d3_bj +vdw_a2 default #damping parameter of d3_bj +vdw_d 20 #damping parameter of d2 +vdw_abc 0 #third-order term? +vdw_C6_file default #filename of C6 +vdw_C6_unit Jnm6/mol #unit of C6, Jnm6/mol or eVA6 +vdw_R0_file default #filename of R0 +vdw_R0_unit A #unit of R0, A or Bohr +vdw_model radius #expression model of periodic structure, radius or period +vdw_radius default #radius cutoff for periodic structure +vdw_radius_unit Bohr #unit of radius cutoff for periodic structure +vdw_cn_thr 40 #radius cutoff for cn +vdw_cn_thr_unit Bohr #unit of cn_thr, Bohr or Angstrom +vdw_period 3 3 3 #periods of periodic structure + +#Parameters (14.exx) +dft_functional default #no, hf, pbe0, hse or opt_orb +exx_hybrid_alpha 0.25 # +exx_hse_omega 0.11 # +exx_separate_loop 1 #0 or 1 +exx_hybrid_step 100 # +exx_lambda 0.3 # +exx_pca_threshold 0 # +exx_c_threshold 0 # +exx_v_threshold 0 # +exx_dm_threshold 0 # +exx_schwarz_threshold0 # +exx_cauchy_threshold0 # +exx_ccp_threshold 1e-08 # +exx_ccp_rmesh_times 10 # +exx_distribute_type htime #htime or kmeans1 or kmeans2 +exx_opt_orb_lmax 0 # +exx_opt_orb_ecut 0 # +exx_opt_orb_tolerence0 # + +#Parameters (16.tddft) +tddft 0 #calculate tddft or not +td_scf_thr 1e-09 #threshold for electronic iteration of tddft +td_dt 0.02 #time of ion step +td_force_dt 0.02 #time of force change +td_val_elec_01 1 #td_val_elec_01 +td_val_elec_02 1 #td_val_elec_02 +td_val_elec_03 1 #td_val_elec_03 +td_vext 0 #add extern potential or not +td_vext_dire 1 #extern potential direction +td_timescale 0.5 #extern potential td_timescale +td_vexttype 1 #extern potential type +td_vextout 0 #output extern potential or not +td_dipoleout 0 #output dipole or not +ocp 0 #change occupation or not +ocp_set none #set occupation + +#Parameters (17.berry_wannier) +berry_phase 0 #calculate berry phase or not +gdir 3 #calculate the polarization in the direction of the lattice vector +towannier90 0 #use wannier90 code interface or not +nnkpfile seedname.nnkp #the wannier90 code nnkp file name +wannier_spin up #calculate spin in wannier90 code interface + +#Parameters (18.implicit_solvation) +imp_sol 0 #calculate implicit solvation correction or not +eb_k 80 #the relative permittivity of the bulk solvent +tau 1.0798e-05 #the effective surface tension parameter +sigma_k 0.6 # the width of the diffuse cavity +nc_k 0.00037 # the cut-off charge density + +#Parameters (19.compensating_charge) +comp_chg 0 # add compensating charge +comp_q 0 # total charge of compensating charge +comp_l 1 # total length of compensating charge +comp_center 0 # center of compensating charge on dim +comp_dim 2 # dimension of compensating charge(x, y or z) diff --git a/tests/abacus.relax/OUT.abacus/STRU_ION_D b/tests/abacus.relax/OUT.abacus/STRU_ION_D new file mode 100644 index 000000000..80feeb742 --- /dev/null +++ b/tests/abacus.relax/OUT.abacus/STRU_ION_D @@ -0,0 +1,25 @@ +ATOMIC_SPECIES +H 1.008 ../potential/H_ONCV_PBE-1.0.upf +O 15.9994 ../potential/O_ONCV_PBE-1.0.upf + +LATTICE_CONSTANT +1 + +LATTICE_VECTORS +28 0 0 #latvec1 +0 28 0 #latvec2 +0 0 28 #latvec3 + +ATOMIC_POSITIONS +Direct + +H #label +0 #magnetism +2 #number of atoms +0.569506832635 0.670672815952 0.298608009885 m 1 1 1 +0.492739894831 0.735763306214 0.271083990138 m 1 1 1 + +O #label +0 #magnetism +1 #number of atoms +0.517665952098 0.703037854903 0.321935083854 m 1 1 1 diff --git a/tests/abacus.relax/OUT.abacus/STRU_READIN_ADJUST.cif b/tests/abacus.relax/OUT.abacus/STRU_READIN_ADJUST.cif new file mode 100644 index 000000000..488d7efbd --- /dev/null +++ b/tests/abacus.relax/OUT.abacus/STRU_READIN_ADJUST.cif @@ -0,0 +1,22 @@ +data_test + +_audit_creation_method generated by ABACUS + +_cell_length_a 14.817 +_cell_length_b 14.817 +_cell_length_c 14.817 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 + +_symmetry_space_group_name_H-M +_symmetry_Int_Tables_number + +loop_ +_atom_site_label +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +H 0.569758 0.6702 0.29983 +H 0.491826 0.736268 0.271857 +O 0.518329 0.703007 0.31994 diff --git a/tests/abacus.relax/OUT.abacus/running_cell-relax.log.abnormal b/tests/abacus.relax/OUT.abacus/running_cell-relax.log.abnormal new file mode 100644 index 000000000..733e20f7f --- /dev/null +++ b/tests/abacus.relax/OUT.abacus/running_cell-relax.log.abnormal @@ -0,0 +1,1186 @@ + + WELCOME TO ABACUS + + 'Atomic-orbital Based Ab-initio Computation at UStc' + + Website: http://abacus.ustc.edu.cn/ + + Version: Parallel, in development + Processor Number is 2 + Start Time is Mon Jul 25 11:30:20 2022 + + ------------------------------------------------------------------------------------ + + READING GENERAL INFORMATION + global_out_dir = OUT.abacus/ + global_in_card = INPUT + pseudo_dir = + orbital_dir = + pseudo_type = auto + DRANK = 1 + DSIZE = 2 + DCOLOR = 1 + GRANK = 1 + GSIZE = 1 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading atom information in unitcell: | + | From the input file and the structure file we know the number of | + | different elments in this unitcell, then we list the detail | + | information for each element, especially the zeta and polar atomic | + | orbital number for each element. The total atom number is counted. | + | We calculate the nearest atom distance for each atom and show the | + | Cartesian and Direct coordinates for each atom. We list the file | + | address for atomic orbitals. The volume and the lattice vectors | + | in real and reciprocal space is also shown. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + READING UNITCELL INFORMATION + ntype = 2 + atom label for species 1 = H + atom label for species 2 = O + lattice constant (Bohr) = 1 + lattice constant (Angstrom) = 0.529177 + + READING ATOM TYPE 1 + atom label = H + L=0, number of zeta = 1 + L=1, number of zeta = 1 + L=2, number of zeta = 1 + number of atom for this type = 2 + start magnetization = FALSE + start magnetization = FALSE + + READING ATOM TYPE 2 + atom label = O + L=0, number of zeta = 1 + L=1, number of zeta = 1 + L=2, number of zeta = 1 + number of atom for this type = 1 + start magnetization = FALSE + + TOTAL ATOM NUMBER = 3 + + CARTESIAN COORDINATES ( UNIT = 1 Bohr ). + atom x y z mag vx vy vz + tauc_H1 15.9532129411 18.7655861467 8.39524747132 0 0 0 0 + tauc_H2 13.7711312041 20.6154930027 7.61198952454 0 0 0 0 + tauc_O1 14.5132108826 19.6841922084 8.95832135273 0 0 0 0 + + + Volume (Bohr^3) = 21952 + Volume (A^3) = 3252.94689686 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +28 +0 +0 + +0 +28 +0 + +0 +0 +28 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.0357142857143 -0 +0 + +0 +0.0357142857143 -0 + +0 -0 +0.0357142857143 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading pseudopotentials files: | + | The pseudopotential file is in UPF format. The 'NC' indicates that | + | the type of pseudopotential is 'norm conserving'. Functional of | + | exchange and correlation is decided by 4 given parameters in UPF | + | file. We also read in the 'core correction' if there exists. | + | Also we can read the valence electrons number and the maximal | + | angular momentum used in this pseudopotential. We also read in the | + | trail wave function, trail atomic density and local-pseudopotential| + | on logrithmic grid. The non-local pseudopotential projector is also| + | read in if there is any. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is ../potential/H_ONCV_PBE-1.0.upf + pseudopotential type = NC + exchange-correlation functional = PBE + nonlocal core correction = 0 + valence electrons = 1 + lmax = 0 + number of zeta = 0 + number of projectors = 2 + L of projector = 0 + L of projector = 0 + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is ../potential/O_ONCV_PBE-1.0.upf + pseudopotential type = NC + exchange-correlation functional = PBE + nonlocal core correction = 0 + valence electrons = 6 + lmax = 1 + number of zeta = 0 + number of projectors = 4 + L of projector = 0 + L of projector = 0 + L of projector = 1 + L of projector = 1 + initial pseudo atomic orbital number = 0 + NLOCAL = 27 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of charge/potential: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane waves | + | is 'npw' in each processor. | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP THE PLANE WAVE BASIS + energy cutoff for charge/potential (unit:Ry) = 200 + [fft grid for charge/potential] = 128, 128, 128 + [fft grid division] = 1, 1, 1 + [big fft grid for charge/potential] = 128, 128, 128 + nbxx = 1048576 + nrxx = 1048576 + + SETUP PLANE WAVES FOR CHARGE/POTENTIAL + number of plane waves = 1048171 + number of sticks = 12469 + + PARALLEL PW FOR CHARGE/POTENTIAL + PROC COLUMNS(POT) PW + 1 6235 524087 + 2 6234 524084 + --------------- sum ------------------- + 2 12469 1048171 + number of |g| = 3312 + max |g| = 5.06505102041 + min |g| = 0 + + SETUP THE ELECTRONS NUMBER + electron number of element H = 1 + total electron number of element H = 2 + electron number of element O = 6 + total electron number of element O = 6 + occupied bands = 4 + NBANDS = 6 + DONE : SETUP UNITCELL Time : 0.128108929377 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +28 +0 +0 + +0 +28 +0 + +0 +0 +28 + right hand lattice = 1 + NORM_A = 28 + NORM_B = 28 + NORM_C = 28 + ALPHA (DEGREE) = 90 + BETA (DEGREE) = 90 + GAMMA (DEGREE) = 90 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 122.049170419 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 1 + SPACE GROUP OPERATIONS = 1 + POINT GROUP = C_1 +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 0.155216244515 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup K-points | + | We setup the k-points according to input parameters. | + | The reduced k-points are set according to symmetry operations. | + | We treat the spin as another set of k-points. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP K-POINTS + nspin = 1 + Input type of k points = Monkhorst-Pack(Gamma) + nkstot = 1 + nkstot_ibz = 1 + IBZ DirectX DirectY DirectZ Weight ibz2bz + 1 0 0 0 1 0 + nkstot now = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 1 + + k-point number in this process = 1 + minimum distributed K point number = 1 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0 0 0 2 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 2 + DONE : INIT K-POINTS Time : 0.155574926175 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of wave functions: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane wave of | + | each k-point is 'npwk[ik]' in each processor | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP PLANE WAVES FOR WAVE FUNCTIONS + energy cutoff for wavefunc (unit:Ry) = 50 + [fft grid for wave functions] = 128, 128, 128 + number of plane waves = 131155 + number of sticks = 3125 + + PARALLEL PW FOR WAVE FUNCTIONS + PROC COLUMNS(POT) PW + 1 1562 65576 + 2 1563 65579 + --------------- sum ------------------- + 2 3125 131155 + DONE : INIT PLANEWAVE Time : 0.174154018052 (SEC) + + DONE : INIT CHARGE Time : 0.259490167722 (SEC) + + npwx = 65576 + + SETUP NONLOCAL PSEUDOPOTENTIALS IN PLANE WAVE BASIS + H non-local projectors: + projector 1 L=0 + projector 2 L=0 + O non-local projectors: + projector 1 L=0 + projector 2 L=0 + projector 3 L=1 + projector 4 L=1 + TOTAL NUMBER OF NONLOCAL PROJECTORS = 12 + DONE : LOCAL POTENTIAL Time : 0.320586761925 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 0.331188020762 (SEC) + + init_chg = atomic + DONE : INIT POTENTIAL Time : 0.953154 (SEC) + + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.01 + max q = 854 + + number of pseudo atomic orbitals for H is 0 + + number of pseudo atomic orbitals for O is 0 + DONE : INIT BASIS Time : 0.953302 (SEC) + + + ------------------------------------------- + RELAX CELL : 1 + RELAX IONS : 1 (in total: 1) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- + + Density error is 0.417176464796 + Error Threshold = 0.01 + + Energy Rydberg eV + E_KohnSham -34.1543953066 -464.694387914 + E_Harris -34.3635778924 -467.540463003 + E_Fermi -0.520811172492 -7.08599952795 + + PW ALGORITHM --------------- ION= 1 ELEC= 2-------------------------------- + + Density error is 0.0243970602606 + Error Threshold = 0.00521470580995 + + Energy Rydberg eV + E_KohnSham -34.2350427506 -465.791652681 + E_Harris -34.2396178942 -465.853900704 + E_Fermi -0.445620982249 -6.06298450694 + + PW ALGORITHM --------------- ION= 1 ELEC= 3-------------------------------- + + Density error is 0.0106666914925 + Error Threshold = 0.000304963253257 + + Energy Rydberg eV + E_KohnSham -34.2334330467 -465.769751537 + E_Harris -34.2371193473 -465.819906229 + E_Fermi -0.461726538377 -6.28211183974 + + PW ALGORITHM --------------- ION= 1 ELEC= 4-------------------------------- + + Density error is 0.000502675170383 + Error Threshold = 0.000133333643656 + + Energy Rydberg eV + E_KohnSham -34.2339527078 -465.776821889 + E_Harris -34.2341613373 -465.779660439 + E_Fermi -0.200209037333 -2.72398369882 + + PW ALGORITHM --------------- ION= 1 ELEC= 5-------------------------------- + + Density error is 0.00013515778285 + Error Threshold = 6.28343962979e-06 + + Energy Rydberg eV + E_KohnSham -34.2339755848 -465.777133147 + E_Harris -34.2340600257 -465.778282024 + E_Fermi -0.1998556995 -2.71917629098 + + PW ALGORITHM --------------- ION= 1 ELEC= 6-------------------------------- + + Density error is 4.49530417282e-06 + Error Threshold = 1.68947228562e-06 + + Energy Rydberg eV + E_KohnSham -34.2340060994 -465.777548319 + E_Harris -34.2340025802 -465.777500437 + E_Fermi -0.198059680486 -2.69474019867 + + PW ALGORITHM --------------- ION= 1 ELEC= 7-------------------------------- + + Density error is 8.77501268413e-06 + Error Threshold = 5.61913021602e-08 + + Energy Rydberg eV + E_KohnSham -34.2340033243 -465.777510561 + E_Harris -34.2340088507 -465.777585752 + E_Fermi -0.197734942978 -2.69032191821 + + PW ALGORITHM --------------- ION= 1 ELEC= 8-------------------------------- + + Density error is 8.67497506757e-08 + Error Threshold = 5.61913021602e-08 + + Energy Rydberg eV + E_KohnSham -34.2340048296 -465.777531042 + E_Harris -34.234005046 -465.777533987 + E_band -8.10804363451 -110.315593062 + E_one_elec -69.5144554731 -945.792687802 + E_Hartree +36.17757886 +492.221212341 + E_xc -8.44392246259 -114.885458961 + E_Ewald +7.5467942461 +102.679403381 + E_demet -3.01469596081e-24 -4.10170428046e-23 + E_descf +0 +0 + E_efield +0 +0 + E_exx +0 +0 + E_Fermi -0.197510647395 -2.68727022024 + + charge density convergence is achieved + final etot is -465.777531042 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0 0 0 (65576 pws) + 1 -25.4315 2.00000 + 2 -13.5818 2.00000 + 3 -8.97266 2.00000 + 4 -7.17178 2.00000 + 5 -0.769414 0.00000 + 6 0.0954287 0.00000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.40678204 -0.13991970 -0.61593726 + H2 +0.05888465 +0.16630779 -0.76223540 + O1 -0.46566669 -0.02638809 +1.37817266 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -2.153904 -0.330883 -0.070536 + -0.330883 -2.338728 -0.128010 + -0.070536 -0.128010 -1.978256 + TOTAL-PRESSURE: -2.156963 KBAR + + Ion relaxation is not converged yet (threshold is +0.025711) + + CARTESIAN COORDINATES ( UNIT = +1.000000 Bohr ). + atom x y z mag vx vy vz + tauc_H1 +16.065287158181 +18.727036287001 +8.225548029745 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_H2 +13.787354759370 +20.661313156171 +7.401982872047 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_O1 +14.384913110258 +19.676921914754 +9.338027446795 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + Setup the structure factor in plane wave basis. + Setup the extrapolated charge. + NEW-OLD atomic charge density approx. for the potential ! + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + Setup the new wave functions? + + ------------------------------------------- + RELAX CELL : 1 + RELAX IONS : 2 (in total: 2) + ------------------------------------------- + + PW ALGORITHM --------------- ION= +2 ELEC= +1-------------------------------- + + Density error is +4.306406951178 + Error Threshold = +0.010000000000 + + Energy Rydberg eV + E_KohnSham -33.984845752223 -462.387547881332 + E_Harris -36.146219524498 -491.794546692019 + E_Fermi -0.197995181756 -2.693862648432 + + PW ALGORITHM --------------- ION= 2 ELEC= 2-------------------------------- + + Density error is 0.524139822667 + Error Threshold = 0.010000000000 + + Energy Rydberg eV + E_KohnSham -34.028968257734 -462.987865366314 + E_Harris -34.358907885553 -467.476924300648 + E_Fermi -0.181612940365 -2.470970819494 + + PW ALGORITHM --------------- ION= 2 ELEC= 3-------------------------------- + + Density error is 0.008603629609 + Error Threshold = 0.006551747783 + + Energy Rydberg eV + E_KohnSham -34.126866845044 -464.319843979885 + E_Harris -34.126456524090 -464.314261276898 + E_Fermi -0.297352672177 -4.045690657129 + + PW ALGORITHM --------------- ION= 2 ELEC= 4-------------------------------- + + Density error is 0.002218320093 + Error Threshold = 0.000107545370 + + Energy Rydberg eV + E_KohnSham -34.129390206695 -464.354176076454 + E_Harris -34.129193594956 -464.351501036512 + E_Fermi -0.416104088025 -5.661386558240 + + PW ALGORITHM --------------- ION= 2 ELEC= 5-------------------------------- + + Density error is 0.001468898398 + Error Threshold = 0.000027729001 + + Energy Rydberg eV + E_KohnSham -34.129256085952 -464.352351270125 + E_Harris -34.130075919228 -464.363505674089 + E_Fermi -0.418170511223 -5.689501688208 + + PW ALGORITHM --------------- ION= 2 ELEC= 6-------------------------------- + + Density error is 0.000129882152 + Error Threshold = 0.000018361230 + + Energy Rydberg eV + E_KohnSham -34.129606602018 -464.357120285860 + E_Harris -34.129674949307 -464.358050198437 + E_Fermi -0.300798600818 -4.092574921552 + + PW ALGORITHM --------------- ION= 2 ELEC= 7-------------------------------- + + Density error is 0.000010859629 + Error Threshold = 0.000001623527 + + Energy Rydberg eV + E_KohnSham -34.129637781039 -464.357544498211 + E_Harris -34.129643192740 -464.357618128180 + E_Fermi -0.318223545585 -4.329653457719 + + PW ALGORITHM --------------- ION= 2 ELEC= 8-------------------------------- + + Density error is 0.000000556298 + Error Threshold = 0.000000135745 + + Energy Rydberg eV + E_KohnSham -34.129640373324 -464.357579768059 + E_Harris -34.129641983060 -464.357601669637 + E_Fermi -0.318727582976 -4.336511238241 + + PW ALGORITHM --------------- ION= 2 ELEC= 9-------------------------------- + + Density error is 0.000000121833 + Error Threshold = 0.000000006954 + + Energy Rydberg eV + E_KohnSham -34.129640005864 -464.357574768506 + E_Harris -34.129640436568 -464.357580628526 + E_Fermi -0.318641075078 -4.335334237908 + + PW ALGORITHM --------------- ION= 2 ELEC= 10-------------------------------- + + Density error is 0.000000186810 + Error Threshold = 0.000000001523 + + Energy Rydberg eV + E_KohnSham -34.129640196409 -464.357577360995 + E_Harris -34.129640113063 -464.357576227022 + E_Fermi -0.318550723465 -4.334104941148 + + PW ALGORITHM --------------- ION= 2 ELEC= 11-------------------------------- + + Density error is 0.000000001485 + Error Threshold = 0.000000001523 + + Energy Rydberg eV + E_KohnSham -34.129640061126 -464.357575520378 + E_Harris -34.129640228306 -464.357577794985 + E_band -7.520787696202 -102.325566116640 + E_one_elec -64.823282231884 -881.966001415785 + E_Hartree +33.884562763382 +461.023127820625 + E_xc -8.077485864562 -109.899833272499 + E_Ewald +4.886565271938 +66.485131347281 + E_demet -0.000000000000 -0.000000000000 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi -0.318592256747 -4.334670030437 + + charge density convergence is achieved + final etot is -464.357575520378 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (65576 pws) + 1 -23.732691 2.000000 + 2 -10.717782 2.000000 + 3 -9.827251 2.000000 + 4 -6.885060 2.000000 + 5 -1.826406 0.000000 + 6 -0.276841 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -3.43125048 +1.80114652 +2.82460187 + H2 +0.90733216 -1.89495640 +4.43921704 + O1 +2.52391832 +0.09380988 -7.26381891 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -4.009216 +0.908593 +0.503260 + +0.908593 -3.391991 +0.372926 + +0.503260 +0.372926 -5.317856 + TOTAL-PRESSURE: -4.239688 KBAR + + Ion relaxation is not converged yet (threshold is +0.025711) + + CARTESIAN COORDINATES ( UNIT = +1.000000 Bohr ). + atom x y z mag vx vy vz + tauc_H1 +15.970368922751 +18.759685051002 +8.369270394915 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_H2 +13.773614656790 +20.622507013014 +7.579842342394 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_O1 +14.493571448267 +19.683079293910 +9.016445611278 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + Setup the structure factor in plane wave basis. + Setup the extrapolated charge. + NEW-OLD atomic charge density approx. for the potential ! + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + Setup the new wave functions? + + ------------------------------------------- + RELAX CELL : 1 + RELAX IONS : 3 (in total: 3) + ------------------------------------------- + + PW ALGORITHM --------------- ION= +3 ELEC= +1-------------------------------- + + Density error is +2.863901623074 + Error Threshold = +0.010000000000 + + Energy Rydberg eV + E_KohnSham -34.163066102874 -464.812360149745 + E_Harris -35.594866834916 -484.293008506088 + E_Fermi -0.455725359897 -6.200461617704 + + PW ALGORITHM --------------- ION= 3 ELEC= 2-------------------------------- + + Density error is 0.410367630415 + Error Threshold = 0.010000000000 + + Energy Rydberg eV + E_KohnSham -34.147651136624 -464.602628774257 + E_Harris -34.409877454265 -468.170400859739 + E_Fermi -0.502269645612 -6.833729112759 + + PW ALGORITHM --------------- ION= 3 ELEC= 3-------------------------------- + + Density error is 0.016431897145 + Error Threshold = 0.005129595380 + + Energy Rydberg eV + E_KohnSham -34.231884315653 -465.748679969711 + E_Harris -34.237205015345 -465.821071802865 + E_Fermi -0.163677941108 -2.226952635976 + + PW ALGORITHM --------------- ION= 3 ELEC= 4-------------------------------- + + Density error is 0.003339586249 + Error Threshold = 0.000205398714 + + Energy Rydberg eV + E_KohnSham -34.234286271013 -465.781360248946 + E_Harris -34.234645115958 -465.786242584902 + E_Fermi -0.419282058198 -5.704625060666 + + PW ALGORITHM --------------- ION= 3 ELEC= 5-------------------------------- + + Density error is 0.007193242746 + Error Threshold = 0.000041744828 + + Energy Rydberg eV + E_KohnSham -34.233965842505 -465.777000595434 + E_Harris -34.237258750651 -465.821802909220 + E_Fermi -0.445575876230 -6.062370808069 + + PW ALGORITHM --------------- ION= 3 ELEC= 6-------------------------------- + + Density error is 0.000071123739 + Error Threshold = 0.000041744828 + + Energy Rydberg eV + E_KohnSham -34.235105030292 -465.792500040429 + E_Harris -34.235135970645 -465.792921005526 + E_Fermi -0.195917059478 -2.665588344306 + + PW ALGORITHM --------------- ION= 3 ELEC= 7-------------------------------- + + Density error is 0.000003025816 + Error Threshold = 0.000000889047 + + Energy Rydberg eV + E_KohnSham -34.235144953777 -465.793043227315 + E_Harris -34.235146413266 -465.793063084684 + E_Fermi -0.195891623194 -2.665242265913 + + PW ALGORITHM --------------- ION= 3 ELEC= 8-------------------------------- + + Density error is 0.000014047622 + Error Threshold = 0.000000037823 + + Energy Rydberg eV + E_KohnSham -34.235144028617 -465.793030639864 + E_Harris -34.235149064326 -465.793099154201 + E_Fermi -0.195695384814 -2.662572305769 + + PW ALGORITHM --------------- ION= 3 ELEC= 9-------------------------------- + + Density error is 0.000000380301 + Error Threshold = 0.000000037823 + + Energy Rydberg eV + E_KohnSham -34.235146948037 -465.793070360619 + E_Harris -34.235147173255 -465.793073424855 + E_Fermi -0.195885679726 -2.665161400881 + + PW ALGORITHM --------------- ION= 3 ELEC= 10-------------------------------- + + Density error is 0.000000003456 + Error Threshold = 0.000000004754 + + Energy Rydberg eV + E_KohnSham -34.235147175798 -465.793073459458 + E_Harris -34.235147030585 -465.793071483737 + E_band -8.005203857309 -108.916386110984 + E_one_elec -68.764358752319 -935.587098347715 + E_Hartree +35.812701320327 +487.256798728570 + E_xc -8.382702179786 -114.052514282117 + E_Ewald +7.099212435981 +96.589740441803 + E_demet -0.000000000000 -0.000000000000 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi -0.195843647331 -2.664589520805 + + charge density convergence is achieved + final etot is -465.793073459458 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (65576 pws) + 1 -25.151687 2.000000 + 2 -13.061167 2.000000 + 3 -9.128130 2.000000 + 4 -7.117209 2.000000 + 5 -0.875259 0.000000 + 6 0.081372 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.74519674 +0.51685204 +0.05757714 + H2 +0.52845057 -0.57175572 +0.56392399 + O1 +0.21674617 +0.05490368 -0.62150113 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -2.676771 +0.070442 -0.080953 + +0.070442 -2.674219 +0.037379 + -0.080953 +0.037379 -2.531715 + TOTAL-PRESSURE: -2.627568 KBAR + + Ion relaxation is not converged yet (threshold is +0.025711) + + CARTESIAN COORDINATES ( UNIT = +1.000000 Bohr ). + atom x y z mag vx vy vz + tauc_H1 +15.963906084978 +18.761908055509 +8.379056231391 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_H2 +13.772679114178 +20.619864761958 +7.591952522256 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_O1 +14.500969828653 +19.683498540459 +8.994549594941 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + Setup the structure factor in plane wave basis. + Setup the extrapolated charge. + NEW-OLD atomic charge density approx. for the potential ! + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + Setup the new wave functions? + + ------------------------------------------- + RELAX CELL : 1 + RELAX IONS : 4 (in total: 4) + ------------------------------------------- + + PW ALGORITHM --------------- ION= +4 ELEC= +1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=+0.080000 > DRHO=+0.009754 + Origin diag_ethr = +0.010000 + New diag_ethr = +0.000122 + + Density error is +0.013008603075 + Error Threshold = +0.000121928257 + + Energy Rydberg eV + E_KohnSham -34.235665065186 -465.800119706069 + E_Harris -34.242123145811 -465.887986400714 + E_Fermi -0.201851572452 -2.746331535609 + + PW ALGORITHM --------------- ION= 4 ELEC= 2-------------------------------- + + Density error is 0.002090692286 + Error Threshold = 0.000162607538 + + Energy Rydberg eV + E_KohnSham -34.235132150914 -465.792869035430 + E_Harris -34.236530970810 -465.811900956494 + E_Fermi -0.198476768045 -2.700414966033 + + PW ALGORITHM --------------- ION= 4 ELEC= 3-------------------------------- + + Density error is 0.000052460392 + Error Threshold = 0.000026133654 + + Energy Rydberg eV + E_KohnSham -34.235682052400 -465.800350828976 + E_Harris -34.235704411445 -465.800655039388 + E_Fermi -0.196153271944 -2.668802179785 + + PW ALGORITHM --------------- ION= 4 ELEC= 4-------------------------------- + + Density error is 0.000009658088 + Error Threshold = 0.000000655755 + + Energy Rydberg eV + E_KohnSham -34.235696222774 -465.800543626804 + E_Harris -34.235698393982 -465.800573167609 + E_Fermi -0.196616103423 -2.675099325104 + + PW ALGORITHM --------------- ION= 4 ELEC= 5-------------------------------- + + Density error is 0.000000187065 + Error Threshold = 0.000000120726 + + Energy Rydberg eV + E_KohnSham -34.235697732989 -465.800564174335 + E_Harris -34.235697255523 -465.800557678071 + E_Fermi -0.196471698719 -2.673134598311 + + PW ALGORITHM --------------- ION= 4 ELEC= 6-------------------------------- + + Density error is 0.000000075160 + Error Threshold = 0.000000002338 + + Energy Rydberg eV + E_KohnSham -34.235698022205 -465.800568109314 + E_Harris -34.235697872683 -465.800566074967 + E_band -8.042398038358 -109.422438905691 + E_one_elec -69.045489549154 -939.412079067952 + E_Hartree +35.948698866316 +489.107140268040 + E_xc -8.405372202565 -114.360955765699 + E_Ewald +7.266464863199 +98.865326456297 + E_demet -0.000000000000 -0.000000000000 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi -0.196459651857 -2.672970692356 + + convergence has NOT been achieved! + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (65576 pws) + 1 -25.255180 2.000000 + 2 -13.252315 2.000000 + 3 -9.068312 2.000000 + 4 -7.135412 2.000000 + 5 -0.833001 0.000000 + 6 0.086578 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.34425976 +0.29101536 -0.19310908 + H2 +0.37384222 -0.31991297 +0.09092313 + O1 -0.02958246 +0.02889761 +0.10218595 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -2.495529 -0.069759 -0.084163 + -0.069759 -2.561022 -0.020268 + -0.084163 -0.020268 -2.324147 + TOTAL-PRESSURE: -2.460232 KBAR + + Ion relaxation is not converged yet (threshold is +0.025711) + + CARTESIAN COORDINATES ( UNIT = +1.000000 Bohr ). + atom x y z mag vx vy vz + tauc_H1 +15.946191313792 +18.778838846668 +8.361024276793 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_H2 +13.796717055281 +20.601372573983 +7.590351723874 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_O1 +14.494646658736 +19.685059937275 +9.014182347920 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + Setup the structure factor in plane wave basis. + Setup the extrapolated charge. + NEW-OLD atomic charge density approx. for the potential ! + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + Setup the new wave functions? + + ------------------------------------------- + RELAX CELL : 1 + RELAX IONS : 5 (in total: 5) + ------------------------------------------- + + PW ALGORITHM --------------- ION= +5 ELEC= +1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=+0.080000 > DRHO=+0.005280 + Origin diag_ethr = +0.010000 + New diag_ethr = +0.000066 + + Density error is +0.008353549675 + Error Threshold = +0.000065997708 + + Energy Rydberg eV + E_KohnSham -34.236235736125 -465.807884082530 + E_Harris -34.240337321619 -465.863689016079 + E_Fermi -0.438351093885 -5.964072601368 + + PW ALGORITHM --------------- ION= 5 ELEC= 2-------------------------------- + + Density error is 0.001090032164 + Error Threshold = 0.000104419371 + + Energy Rydberg eV + E_KohnSham -34.236307152675 -465.808855754541 + E_Harris -34.236930505462 -465.817336904304 + E_Fermi -0.196029016571 -2.667111598704 + + PW ALGORITHM --------------- ION= 5 ELEC= 3-------------------------------- + + Density error is 0.000082249260 + Error Threshold = 0.000013625402 + + Energy Rydberg eV + E_KohnSham -34.236527086358 -465.811848105802 + E_Harris -34.236560493475 -465.812302632946 + E_Fermi -0.196758447273 -2.677036012549 + + PW ALGORITHM --------------- ION= 5 ELEC= 4-------------------------------- + + Density error is 0.000130293705 + Error Threshold = 0.000001028116 + + Energy Rydberg eV + E_KohnSham -34.236562121478 -465.812324783072 + E_Harris -34.236605870085 -465.812920013399 + E_Fermi -0.197596470944 -2.688437909528 + + PW ALGORITHM --------------- ION= 5 ELEC= 5-------------------------------- + + Density error is 0.000024525955 + Error Threshold = 0.000001028116 + + Energy Rydberg eV + E_KohnSham -34.236557021747 -465.812255397668 + E_Harris -34.236571054853 -465.812446327870 + E_Fermi -0.197329109008 -2.684800263772 + + PW ALGORITHM --------------- ION= 5 ELEC= 6-------------------------------- + + Density error is 0.000001304759 + Error Threshold = 0.000000306574 + + Energy Rydberg eV + E_KohnSham -34.236563844352 -465.812348223977 + E_Harris -34.236563957567 -465.812349764348 + E_Fermi -0.197072028110 -2.681302498717 + + PW ALGORITHM --------------- ION= 5 ELEC= 7-------------------------------- + + Density error is 0.000000346081 + Error Threshold = 0.000000016309 + + Energy Rydberg eV + E_KohnSham -34.236564300744 -465.812354433499 + E_Harris -34.236564193956 -465.812352980576 + E_Fermi -0.197125544263 -2.682030623327 + + PW ALGORITHM --------------- ION= 5 ELEC= 8-------------------------------- + + Density error is 0.000000130954 + Error Threshold = 0.000000004326 + + Energy Rydberg eV + E_KohnSham -34.236564259962 -465.812353878642 + E_Harris -34.236564316674 -465.812354650242 + E_Fermi -0.197131965268 -2.682117985583 + + PW ALGORITHM --------------- ION= 5 ELEC= 9-------------------------------- + + Density error is 0.000000001123 + Error Threshold = 0.000000001637 + + Energy Rydberg eV + E_KohnSham -34.236564293143 -465.812354330090 + E_Harris -34.236564293813 -465.812354339209 + E_band -8.062071986763 -109.690116706159 + E_one_elec -69.117794401277 -940.395837049864 + E_Hartree +35.979373791465 +489.524494035791 + E_xc -8.410666291229 -114.432985537248 + E_Ewald +7.312522607898 +99.491974221231 + E_demet -0.000000000000 -0.000000000000 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi -0.197145167314 -2.682297608633 + + charge density convergence is achieved + final etot is -465.812354330090 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (65576 pws) + 1 -25.330615 2.000000 + 2 -13.155666 2.000000 + 3 -9.203788 2.000000 + 4 -7.154990 2.000000 + 5 -0.831095 0.000000 + 6 0.086695 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.18807867 +0.13569889 -0.06941882 + H2 +0.14926844 -0.14376688 +0.04694486 + O1 +0.03881023 +0.00806799 +0.02247396 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -2.392469 -0.160549 -0.032796 + -0.160549 -2.480798 -0.059783 + -0.032796 -0.059783 -2.315957 + TOTAL-PRESSURE: -2.396408 KBAR + + + -------------------------------------------- + !FINAL_ETOT_IS -465.8123543300895335 eV + -------------------------------------------- + + + + + + + |CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%------- + total +84.59445 19 +4.45 +100.00% + Run_pw plane_wave_line +84.58434 1 +84.58 +99.99% + PW_Basis setup_struc_factor +0.37204 9 +0.04 +0.44% + Potential init_pot +2.60817 5 +0.52 +3.08% + Potential set_local_pot +0.17850 5 +0.04 +0.21% + PW_Basis recip2real +6.88976 294 +0.02 +8.14% + PW_Basis gathers_scatterp +2.80189 294 +0.01 +3.31% + Charge atomic_rho +0.93431 9 +0.10 +1.10% + Potential v_of_rho +21.19138 49 +0.43 +25.05% + XC_Functional v_xc +19.67060 54 +0.36 +23.25% + PW_Basis real2recip +9.16010 446 +0.02 +10.83% + PW_Basis gatherp_scatters +3.68783 446 +0.01 +4.36% + H_Hartree_pw v_hartree +3.16563 49 +0.06 +3.74% + Potential set_vr_eff +0.12252 49 +0.00 +0.14% + Cell_PW opt_cells_pw +83.63640 1 +83.64 +98.87% + Ions opt_ions_pw +83.63639 1 +83.64 +98.87% + ESolver_KS_PW Run +73.96240 5 +14.79 +87.43% + Symmetry rho_symmetry +3.36747 51 +0.07 +3.98% + HSolverPW solve +43.08348 46 +0.94 +50.93% + pp_cell_vnl getvnl +1.24764 56 +0.02 +1.47% + WF_igk get_sk +0.31200 231 +0.00 +0.37% + DiagoIterAssist diagH_subspace +6.55659 45 +0.15 +7.75% + HamiltPW h_psi +34.80823 1083 +0.03 +41.15% + Operator EkineticPW +0.20066 1083 +0.00 +0.24% + Operator VeffPW +31.49160 1083 +0.03 +37.23% + PW_Basis_K recip2real +17.21913 1493 +0.01 +20.35% + PW_Basis_K gathers_scatterp +4.88147 1493 +0.00 +5.77% + PW_Basis_K real2recip +11.93248 1308 +0.01 +14.11% + PW_Basis_K gatherp_scatters +2.55499 1308 +0.00 +3.02% + Operator NonlocalPW +3.11107 1083 +0.00 +3.68% + NonlocalPW add_nonlocal_pp +1.47037 1083 +0.00 +1.74% + DiagoCG diag_once +31.41731 46 +0.68 +37.14% + ElecStatePW psiToRho +3.97135 46 +0.09 +4.69% + Charge rho_mpi +1.34662 46 +0.03 +1.59% + Charge mix_rho +3.23741 39 +0.08 +3.83% + Forces cal_force_loc +0.29882 5 +0.06 +0.35% + Forces cal_force_ew +0.22785 5 +0.05 +0.27% + Forces cal_force_nl +0.20171 5 +0.04 +0.24% + Stress_PW cal_stress +3.22335 5 +0.64 +3.81% + Stress_Func stress_har +0.17289 5 +0.03 +0.20% + Stress_Func stress_ew +0.28902 5 +0.06 +0.34% + Stress_Func stress_gga +0.80316 5 +0.16 +0.95% + Stress_Func stress_loc +0.48018 5 +0.10 +0.57% + Stress_Func stres_nl +1.42753 5 +0.29 +1.69% + ---------------------------------------------------------------------------------------- + + CLASS_NAME---------|NAME---------------|MEMORY(MB)-------- + +418.2583 + Charge_Pulay Rrho +64.0000 + Charge_Pulay dRrho +56.0000 + Charge_Pulay drho +56.0000 + PW_Basis struc_fac +15.9939 + Charge rho +8.0000 + Charge rho_save +8.0000 + Charge rho_core +8.0000 + Potential vltot +8.0000 + Potential vr +8.0000 + Potential vr_eff +8.0000 + Potential vr_eff1 +8.0000 + Potential vnew +8.0000 + Charge_Pulay rho_save2 +8.0000 + wavefunc psi +6.0037 + Charge rhog +3.9985 + Charge rhog_save +3.9985 + Charge kin_r +3.9985 + Charge kin_r_save +3.9985 + Charge rhog_core +3.9985 + ---------------------------------------------------------- + + Start Time : Mon Jul 25 11:30:20 2022 + Finish Time : Mon Jul 25 11:31:45 2022 + Total Time : 0 h 1 mins 25 secs diff --git a/tests/abacus.relax/OUT.abacus/running_cell-relax.log.normal b/tests/abacus.relax/OUT.abacus/running_cell-relax.log.normal new file mode 100644 index 000000000..3fe32f482 --- /dev/null +++ b/tests/abacus.relax/OUT.abacus/running_cell-relax.log.normal @@ -0,0 +1,1187 @@ + + WELCOME TO ABACUS + + 'Atomic-orbital Based Ab-initio Computation at UStc' + + Website: http://abacus.ustc.edu.cn/ + + Version: Parallel, in development + Processor Number is 2 + Start Time is Mon Jul 25 11:30:20 2022 + + ------------------------------------------------------------------------------------ + + READING GENERAL INFORMATION + global_out_dir = OUT.abacus/ + global_in_card = INPUT + pseudo_dir = + orbital_dir = + pseudo_type = auto + DRANK = 1 + DSIZE = 2 + DCOLOR = 1 + GRANK = 1 + GSIZE = 1 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading atom information in unitcell: | + | From the input file and the structure file we know the number of | + | different elments in this unitcell, then we list the detail | + | information for each element, especially the zeta and polar atomic | + | orbital number for each element. The total atom number is counted. | + | We calculate the nearest atom distance for each atom and show the | + | Cartesian and Direct coordinates for each atom. We list the file | + | address for atomic orbitals. The volume and the lattice vectors | + | in real and reciprocal space is also shown. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + READING UNITCELL INFORMATION + ntype = 2 + atom label for species 1 = H + atom label for species 2 = O + lattice constant (Bohr) = 1 + lattice constant (Angstrom) = 0.529177 + + READING ATOM TYPE 1 + atom label = H + L=0, number of zeta = 1 + L=1, number of zeta = 1 + L=2, number of zeta = 1 + number of atom for this type = 2 + start magnetization = FALSE + start magnetization = FALSE + + READING ATOM TYPE 2 + atom label = O + L=0, number of zeta = 1 + L=1, number of zeta = 1 + L=2, number of zeta = 1 + number of atom for this type = 1 + start magnetization = FALSE + + TOTAL ATOM NUMBER = 3 + + CARTESIAN COORDINATES ( UNIT = 1 Bohr ). + atom x y z mag vx vy vz + tauc_H1 15.9532129411 18.7655861467 8.39524747132 0 0 0 0 + tauc_H2 13.7711312041 20.6154930027 7.61198952454 0 0 0 0 + tauc_O1 14.5132108826 19.6841922084 8.95832135273 0 0 0 0 + + + Volume (Bohr^3) = 21952 + Volume (A^3) = 3252.94689686 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +28 +0 +0 + +0 +28 +0 + +0 +0 +28 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.0357142857143 -0 +0 + +0 +0.0357142857143 -0 + +0 -0 +0.0357142857143 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading pseudopotentials files: | + | The pseudopotential file is in UPF format. The 'NC' indicates that | + | the type of pseudopotential is 'norm conserving'. Functional of | + | exchange and correlation is decided by 4 given parameters in UPF | + | file. We also read in the 'core correction' if there exists. | + | Also we can read the valence electrons number and the maximal | + | angular momentum used in this pseudopotential. We also read in the | + | trail wave function, trail atomic density and local-pseudopotential| + | on logrithmic grid. The non-local pseudopotential projector is also| + | read in if there is any. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is ../potential/H_ONCV_PBE-1.0.upf + pseudopotential type = NC + exchange-correlation functional = PBE + nonlocal core correction = 0 + valence electrons = 1 + lmax = 0 + number of zeta = 0 + number of projectors = 2 + L of projector = 0 + L of projector = 0 + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is ../potential/O_ONCV_PBE-1.0.upf + pseudopotential type = NC + exchange-correlation functional = PBE + nonlocal core correction = 0 + valence electrons = 6 + lmax = 1 + number of zeta = 0 + number of projectors = 4 + L of projector = 0 + L of projector = 0 + L of projector = 1 + L of projector = 1 + initial pseudo atomic orbital number = 0 + NLOCAL = 27 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of charge/potential: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane waves | + | is 'npw' in each processor. | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP THE PLANE WAVE BASIS + energy cutoff for charge/potential (unit:Ry) = 200 + [fft grid for charge/potential] = 128, 128, 128 + [fft grid division] = 1, 1, 1 + [big fft grid for charge/potential] = 128, 128, 128 + nbxx = 1048576 + nrxx = 1048576 + + SETUP PLANE WAVES FOR CHARGE/POTENTIAL + number of plane waves = 1048171 + number of sticks = 12469 + + PARALLEL PW FOR CHARGE/POTENTIAL + PROC COLUMNS(POT) PW + 1 6235 524087 + 2 6234 524084 + --------------- sum ------------------- + 2 12469 1048171 + number of |g| = 3312 + max |g| = 5.06505102041 + min |g| = 0 + + SETUP THE ELECTRONS NUMBER + electron number of element H = 1 + total electron number of element H = 2 + electron number of element O = 6 + total electron number of element O = 6 + occupied bands = 4 + NBANDS = 6 + DONE : SETUP UNITCELL Time : 0.128108929377 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +28 +0 +0 + +0 +28 +0 + +0 +0 +28 + right hand lattice = 1 + NORM_A = 28 + NORM_B = 28 + NORM_C = 28 + ALPHA (DEGREE) = 90 + BETA (DEGREE) = 90 + GAMMA (DEGREE) = 90 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 122.049170419 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 1 + SPACE GROUP OPERATIONS = 1 + POINT GROUP = C_1 +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 0.155216244515 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup K-points | + | We setup the k-points according to input parameters. | + | The reduced k-points are set according to symmetry operations. | + | We treat the spin as another set of k-points. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP K-POINTS + nspin = 1 + Input type of k points = Monkhorst-Pack(Gamma) + nkstot = 1 + nkstot_ibz = 1 + IBZ DirectX DirectY DirectZ Weight ibz2bz + 1 0 0 0 1 0 + nkstot now = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 1 + + k-point number in this process = 1 + minimum distributed K point number = 1 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0 0 0 2 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 2 + DONE : INIT K-POINTS Time : 0.155574926175 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of wave functions: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane wave of | + | each k-point is 'npwk[ik]' in each processor | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP PLANE WAVES FOR WAVE FUNCTIONS + energy cutoff for wavefunc (unit:Ry) = 50 + [fft grid for wave functions] = 128, 128, 128 + number of plane waves = 131155 + number of sticks = 3125 + + PARALLEL PW FOR WAVE FUNCTIONS + PROC COLUMNS(POT) PW + 1 1562 65576 + 2 1563 65579 + --------------- sum ------------------- + 2 3125 131155 + DONE : INIT PLANEWAVE Time : 0.174154018052 (SEC) + + DONE : INIT CHARGE Time : 0.259490167722 (SEC) + + npwx = 65576 + + SETUP NONLOCAL PSEUDOPOTENTIALS IN PLANE WAVE BASIS + H non-local projectors: + projector 1 L=0 + projector 2 L=0 + O non-local projectors: + projector 1 L=0 + projector 2 L=0 + projector 3 L=1 + projector 4 L=1 + TOTAL NUMBER OF NONLOCAL PROJECTORS = 12 + DONE : LOCAL POTENTIAL Time : 0.320586761925 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 0.331188020762 (SEC) + + init_chg = atomic + DONE : INIT POTENTIAL Time : 0.953154 (SEC) + + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.01 + max q = 854 + + number of pseudo atomic orbitals for H is 0 + + number of pseudo atomic orbitals for O is 0 + DONE : INIT BASIS Time : 0.953302 (SEC) + + + ------------------------------------------- + RELAX CELL : 1 + RELAX IONS : 1 (in total: 1) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- + + Density error is 0.417176464796 + Error Threshold = 0.01 + + Energy Rydberg eV + E_KohnSham -34.1543953066 -464.694387914 + E_Harris -34.3635778924 -467.540463003 + E_Fermi -0.520811172492 -7.08599952795 + + PW ALGORITHM --------------- ION= 1 ELEC= 2-------------------------------- + + Density error is 0.0243970602606 + Error Threshold = 0.00521470580995 + + Energy Rydberg eV + E_KohnSham -34.2350427506 -465.791652681 + E_Harris -34.2396178942 -465.853900704 + E_Fermi -0.445620982249 -6.06298450694 + + PW ALGORITHM --------------- ION= 1 ELEC= 3-------------------------------- + + Density error is 0.0106666914925 + Error Threshold = 0.000304963253257 + + Energy Rydberg eV + E_KohnSham -34.2334330467 -465.769751537 + E_Harris -34.2371193473 -465.819906229 + E_Fermi -0.461726538377 -6.28211183974 + + PW ALGORITHM --------------- ION= 1 ELEC= 4-------------------------------- + + Density error is 0.000502675170383 + Error Threshold = 0.000133333643656 + + Energy Rydberg eV + E_KohnSham -34.2339527078 -465.776821889 + E_Harris -34.2341613373 -465.779660439 + E_Fermi -0.200209037333 -2.72398369882 + + PW ALGORITHM --------------- ION= 1 ELEC= 5-------------------------------- + + Density error is 0.00013515778285 + Error Threshold = 6.28343962979e-06 + + Energy Rydberg eV + E_KohnSham -34.2339755848 -465.777133147 + E_Harris -34.2340600257 -465.778282024 + E_Fermi -0.1998556995 -2.71917629098 + + PW ALGORITHM --------------- ION= 1 ELEC= 6-------------------------------- + + Density error is 4.49530417282e-06 + Error Threshold = 1.68947228562e-06 + + Energy Rydberg eV + E_KohnSham -34.2340060994 -465.777548319 + E_Harris -34.2340025802 -465.777500437 + E_Fermi -0.198059680486 -2.69474019867 + + PW ALGORITHM --------------- ION= 1 ELEC= 7-------------------------------- + + Density error is 8.77501268413e-06 + Error Threshold = 5.61913021602e-08 + + Energy Rydberg eV + E_KohnSham -34.2340033243 -465.777510561 + E_Harris -34.2340088507 -465.777585752 + E_Fermi -0.197734942978 -2.69032191821 + + PW ALGORITHM --------------- ION= 1 ELEC= 8-------------------------------- + + Density error is 8.67497506757e-08 + Error Threshold = 5.61913021602e-08 + + Energy Rydberg eV + E_KohnSham -34.2340048296 -465.777531042 + E_Harris -34.234005046 -465.777533987 + E_band -8.10804363451 -110.315593062 + E_one_elec -69.5144554731 -945.792687802 + E_Hartree +36.17757886 +492.221212341 + E_xc -8.44392246259 -114.885458961 + E_Ewald +7.5467942461 +102.679403381 + E_demet -3.01469596081e-24 -4.10170428046e-23 + E_descf +0 +0 + E_efield +0 +0 + E_exx +0 +0 + E_Fermi -0.197510647395 -2.68727022024 + + charge density convergence is achieved + final etot is -465.777531042 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0 0 0 (65576 pws) + 1 -25.4315 2.00000 + 2 -13.5818 2.00000 + 3 -8.97266 2.00000 + 4 -7.17178 2.00000 + 5 -0.769414 0.00000 + 6 0.0954287 0.00000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.40678204 -0.13991970 -0.61593726 + H2 +0.05888465 +0.16630779 -0.76223540 + O1 -0.46566669 -0.02638809 +1.37817266 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -2.153904 -0.330883 -0.070536 + -0.330883 -2.338728 -0.128010 + -0.070536 -0.128010 -1.978256 + TOTAL-PRESSURE: -2.156963 KBAR + + Ion relaxation is not converged yet (threshold is +0.025711) + + CARTESIAN COORDINATES ( UNIT = +1.000000 Bohr ). + atom x y z mag vx vy vz + tauc_H1 +16.065287158181 +18.727036287001 +8.225548029745 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_H2 +13.787354759370 +20.661313156171 +7.401982872047 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_O1 +14.384913110258 +19.676921914754 +9.338027446795 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + Setup the structure factor in plane wave basis. + Setup the extrapolated charge. + NEW-OLD atomic charge density approx. for the potential ! + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + Setup the new wave functions? + + ------------------------------------------- + RELAX CELL : 1 + RELAX IONS : 2 (in total: 2) + ------------------------------------------- + + PW ALGORITHM --------------- ION= +2 ELEC= +1-------------------------------- + + Density error is +4.306406951178 + Error Threshold = +0.010000000000 + + Energy Rydberg eV + E_KohnSham -33.984845752223 -462.387547881332 + E_Harris -36.146219524498 -491.794546692019 + E_Fermi -0.197995181756 -2.693862648432 + + PW ALGORITHM --------------- ION= 2 ELEC= 2-------------------------------- + + Density error is 0.524139822667 + Error Threshold = 0.010000000000 + + Energy Rydberg eV + E_KohnSham -34.028968257734 -462.987865366314 + E_Harris -34.358907885553 -467.476924300648 + E_Fermi -0.181612940365 -2.470970819494 + + PW ALGORITHM --------------- ION= 2 ELEC= 3-------------------------------- + + Density error is 0.008603629609 + Error Threshold = 0.006551747783 + + Energy Rydberg eV + E_KohnSham -34.126866845044 -464.319843979885 + E_Harris -34.126456524090 -464.314261276898 + E_Fermi -0.297352672177 -4.045690657129 + + PW ALGORITHM --------------- ION= 2 ELEC= 4-------------------------------- + + Density error is 0.002218320093 + Error Threshold = 0.000107545370 + + Energy Rydberg eV + E_KohnSham -34.129390206695 -464.354176076454 + E_Harris -34.129193594956 -464.351501036512 + E_Fermi -0.416104088025 -5.661386558240 + + PW ALGORITHM --------------- ION= 2 ELEC= 5-------------------------------- + + Density error is 0.001468898398 + Error Threshold = 0.000027729001 + + Energy Rydberg eV + E_KohnSham -34.129256085952 -464.352351270125 + E_Harris -34.130075919228 -464.363505674089 + E_Fermi -0.418170511223 -5.689501688208 + + PW ALGORITHM --------------- ION= 2 ELEC= 6-------------------------------- + + Density error is 0.000129882152 + Error Threshold = 0.000018361230 + + Energy Rydberg eV + E_KohnSham -34.129606602018 -464.357120285860 + E_Harris -34.129674949307 -464.358050198437 + E_Fermi -0.300798600818 -4.092574921552 + + PW ALGORITHM --------------- ION= 2 ELEC= 7-------------------------------- + + Density error is 0.000010859629 + Error Threshold = 0.000001623527 + + Energy Rydberg eV + E_KohnSham -34.129637781039 -464.357544498211 + E_Harris -34.129643192740 -464.357618128180 + E_Fermi -0.318223545585 -4.329653457719 + + PW ALGORITHM --------------- ION= 2 ELEC= 8-------------------------------- + + Density error is 0.000000556298 + Error Threshold = 0.000000135745 + + Energy Rydberg eV + E_KohnSham -34.129640373324 -464.357579768059 + E_Harris -34.129641983060 -464.357601669637 + E_Fermi -0.318727582976 -4.336511238241 + + PW ALGORITHM --------------- ION= 2 ELEC= 9-------------------------------- + + Density error is 0.000000121833 + Error Threshold = 0.000000006954 + + Energy Rydberg eV + E_KohnSham -34.129640005864 -464.357574768506 + E_Harris -34.129640436568 -464.357580628526 + E_Fermi -0.318641075078 -4.335334237908 + + PW ALGORITHM --------------- ION= 2 ELEC= 10-------------------------------- + + Density error is 0.000000186810 + Error Threshold = 0.000000001523 + + Energy Rydberg eV + E_KohnSham -34.129640196409 -464.357577360995 + E_Harris -34.129640113063 -464.357576227022 + E_Fermi -0.318550723465 -4.334104941148 + + PW ALGORITHM --------------- ION= 2 ELEC= 11-------------------------------- + + Density error is 0.000000001485 + Error Threshold = 0.000000001523 + + Energy Rydberg eV + E_KohnSham -34.129640061126 -464.357575520378 + E_Harris -34.129640228306 -464.357577794985 + E_band -7.520787696202 -102.325566116640 + E_one_elec -64.823282231884 -881.966001415785 + E_Hartree +33.884562763382 +461.023127820625 + E_xc -8.077485864562 -109.899833272499 + E_Ewald +4.886565271938 +66.485131347281 + E_demet -0.000000000000 -0.000000000000 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi -0.318592256747 -4.334670030437 + + charge density convergence is achieved + final etot is -464.357575520378 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (65576 pws) + 1 -23.732691 2.000000 + 2 -10.717782 2.000000 + 3 -9.827251 2.000000 + 4 -6.885060 2.000000 + 5 -1.826406 0.000000 + 6 -0.276841 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -3.43125048 +1.80114652 +2.82460187 + H2 +0.90733216 -1.89495640 +4.43921704 + O1 +2.52391832 +0.09380988 -7.26381891 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -4.009216 +0.908593 +0.503260 + +0.908593 -3.391991 +0.372926 + +0.503260 +0.372926 -5.317856 + TOTAL-PRESSURE: -4.239688 KBAR + + Ion relaxation is not converged yet (threshold is +0.025711) + + CARTESIAN COORDINATES ( UNIT = +1.000000 Bohr ). + atom x y z mag vx vy vz + tauc_H1 +15.970368922751 +18.759685051002 +8.369270394915 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_H2 +13.773614656790 +20.622507013014 +7.579842342394 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_O1 +14.493571448267 +19.683079293910 +9.016445611278 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + Setup the structure factor in plane wave basis. + Setup the extrapolated charge. + NEW-OLD atomic charge density approx. for the potential ! + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + Setup the new wave functions? + + ------------------------------------------- + RELAX CELL : 1 + RELAX IONS : 3 (in total: 3) + ------------------------------------------- + + PW ALGORITHM --------------- ION= +3 ELEC= +1-------------------------------- + + Density error is +2.863901623074 + Error Threshold = +0.010000000000 + + Energy Rydberg eV + E_KohnSham -34.163066102874 -464.812360149745 + E_Harris -35.594866834916 -484.293008506088 + E_Fermi -0.455725359897 -6.200461617704 + + PW ALGORITHM --------------- ION= 3 ELEC= 2-------------------------------- + + Density error is 0.410367630415 + Error Threshold = 0.010000000000 + + Energy Rydberg eV + E_KohnSham -34.147651136624 -464.602628774257 + E_Harris -34.409877454265 -468.170400859739 + E_Fermi -0.502269645612 -6.833729112759 + + PW ALGORITHM --------------- ION= 3 ELEC= 3-------------------------------- + + Density error is 0.016431897145 + Error Threshold = 0.005129595380 + + Energy Rydberg eV + E_KohnSham -34.231884315653 -465.748679969711 + E_Harris -34.237205015345 -465.821071802865 + E_Fermi -0.163677941108 -2.226952635976 + + PW ALGORITHM --------------- ION= 3 ELEC= 4-------------------------------- + + Density error is 0.003339586249 + Error Threshold = 0.000205398714 + + Energy Rydberg eV + E_KohnSham -34.234286271013 -465.781360248946 + E_Harris -34.234645115958 -465.786242584902 + E_Fermi -0.419282058198 -5.704625060666 + + PW ALGORITHM --------------- ION= 3 ELEC= 5-------------------------------- + + Density error is 0.007193242746 + Error Threshold = 0.000041744828 + + Energy Rydberg eV + E_KohnSham -34.233965842505 -465.777000595434 + E_Harris -34.237258750651 -465.821802909220 + E_Fermi -0.445575876230 -6.062370808069 + + PW ALGORITHM --------------- ION= 3 ELEC= 6-------------------------------- + + Density error is 0.000071123739 + Error Threshold = 0.000041744828 + + Energy Rydberg eV + E_KohnSham -34.235105030292 -465.792500040429 + E_Harris -34.235135970645 -465.792921005526 + E_Fermi -0.195917059478 -2.665588344306 + + PW ALGORITHM --------------- ION= 3 ELEC= 7-------------------------------- + + Density error is 0.000003025816 + Error Threshold = 0.000000889047 + + Energy Rydberg eV + E_KohnSham -34.235144953777 -465.793043227315 + E_Harris -34.235146413266 -465.793063084684 + E_Fermi -0.195891623194 -2.665242265913 + + PW ALGORITHM --------------- ION= 3 ELEC= 8-------------------------------- + + Density error is 0.000014047622 + Error Threshold = 0.000000037823 + + Energy Rydberg eV + E_KohnSham -34.235144028617 -465.793030639864 + E_Harris -34.235149064326 -465.793099154201 + E_Fermi -0.195695384814 -2.662572305769 + + PW ALGORITHM --------------- ION= 3 ELEC= 9-------------------------------- + + Density error is 0.000000380301 + Error Threshold = 0.000000037823 + + Energy Rydberg eV + E_KohnSham -34.235146948037 -465.793070360619 + E_Harris -34.235147173255 -465.793073424855 + E_Fermi -0.195885679726 -2.665161400881 + + PW ALGORITHM --------------- ION= 3 ELEC= 10-------------------------------- + + Density error is 0.000000003456 + Error Threshold = 0.000000004754 + + Energy Rydberg eV + E_KohnSham -34.235147175798 -465.793073459458 + E_Harris -34.235147030585 -465.793071483737 + E_band -8.005203857309 -108.916386110984 + E_one_elec -68.764358752319 -935.587098347715 + E_Hartree +35.812701320327 +487.256798728570 + E_xc -8.382702179786 -114.052514282117 + E_Ewald +7.099212435981 +96.589740441803 + E_demet -0.000000000000 -0.000000000000 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi -0.195843647331 -2.664589520805 + + charge density convergence is achieved + final etot is -465.793073459458 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (65576 pws) + 1 -25.151687 2.000000 + 2 -13.061167 2.000000 + 3 -9.128130 2.000000 + 4 -7.117209 2.000000 + 5 -0.875259 0.000000 + 6 0.081372 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.74519674 +0.51685204 +0.05757714 + H2 +0.52845057 -0.57175572 +0.56392399 + O1 +0.21674617 +0.05490368 -0.62150113 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -2.676771 +0.070442 -0.080953 + +0.070442 -2.674219 +0.037379 + -0.080953 +0.037379 -2.531715 + TOTAL-PRESSURE: -2.627568 KBAR + + Ion relaxation is not converged yet (threshold is +0.025711) + + CARTESIAN COORDINATES ( UNIT = +1.000000 Bohr ). + atom x y z mag vx vy vz + tauc_H1 +15.963906084978 +18.761908055509 +8.379056231391 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_H2 +13.772679114178 +20.619864761958 +7.591952522256 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_O1 +14.500969828653 +19.683498540459 +8.994549594941 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + Setup the structure factor in plane wave basis. + Setup the extrapolated charge. + NEW-OLD atomic charge density approx. for the potential ! + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + Setup the new wave functions? + + ------------------------------------------- + RELAX CELL : 1 + RELAX IONS : 4 (in total: 4) + ------------------------------------------- + + PW ALGORITHM --------------- ION= +4 ELEC= +1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=+0.080000 > DRHO=+0.009754 + Origin diag_ethr = +0.010000 + New diag_ethr = +0.000122 + + Density error is +0.013008603075 + Error Threshold = +0.000121928257 + + Energy Rydberg eV + E_KohnSham -34.235665065186 -465.800119706069 + E_Harris -34.242123145811 -465.887986400714 + E_Fermi -0.201851572452 -2.746331535609 + + PW ALGORITHM --------------- ION= 4 ELEC= 2-------------------------------- + + Density error is 0.002090692286 + Error Threshold = 0.000162607538 + + Energy Rydberg eV + E_KohnSham -34.235132150914 -465.792869035430 + E_Harris -34.236530970810 -465.811900956494 + E_Fermi -0.198476768045 -2.700414966033 + + PW ALGORITHM --------------- ION= 4 ELEC= 3-------------------------------- + + Density error is 0.000052460392 + Error Threshold = 0.000026133654 + + Energy Rydberg eV + E_KohnSham -34.235682052400 -465.800350828976 + E_Harris -34.235704411445 -465.800655039388 + E_Fermi -0.196153271944 -2.668802179785 + + PW ALGORITHM --------------- ION= 4 ELEC= 4-------------------------------- + + Density error is 0.000009658088 + Error Threshold = 0.000000655755 + + Energy Rydberg eV + E_KohnSham -34.235696222774 -465.800543626804 + E_Harris -34.235698393982 -465.800573167609 + E_Fermi -0.196616103423 -2.675099325104 + + PW ALGORITHM --------------- ION= 4 ELEC= 5-------------------------------- + + Density error is 0.000000187065 + Error Threshold = 0.000000120726 + + Energy Rydberg eV + E_KohnSham -34.235697732989 -465.800564174335 + E_Harris -34.235697255523 -465.800557678071 + E_Fermi -0.196471698719 -2.673134598311 + + PW ALGORITHM --------------- ION= 4 ELEC= 6-------------------------------- + + Density error is 0.000000075160 + Error Threshold = 0.000000002338 + + Energy Rydberg eV + E_KohnSham -34.235698022205 -465.800568109314 + E_Harris -34.235697872683 -465.800566074967 + E_band -8.042398038358 -109.422438905691 + E_one_elec -69.045489549154 -939.412079067952 + E_Hartree +35.948698866316 +489.107140268040 + E_xc -8.405372202565 -114.360955765699 + E_Ewald +7.266464863199 +98.865326456297 + E_demet -0.000000000000 -0.000000000000 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi -0.196459651857 -2.672970692356 + + charge density convergence is achieved + final etot is -465.800568109314 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (65576 pws) + 1 -25.255180 2.000000 + 2 -13.252315 2.000000 + 3 -9.068312 2.000000 + 4 -7.135412 2.000000 + 5 -0.833001 0.000000 + 6 0.086578 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.34425976 +0.29101536 -0.19310908 + H2 +0.37384222 -0.31991297 +0.09092313 + O1 -0.02958246 +0.02889761 +0.10218595 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -2.495529 -0.069759 -0.084163 + -0.069759 -2.561022 -0.020268 + -0.084163 -0.020268 -2.324147 + TOTAL-PRESSURE: -2.460232 KBAR + + Ion relaxation is not converged yet (threshold is +0.025711) + + CARTESIAN COORDINATES ( UNIT = +1.000000 Bohr ). + atom x y z mag vx vy vz + tauc_H1 +15.946191313792 +18.778838846668 +8.361024276793 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_H2 +13.796717055281 +20.601372573983 +7.590351723874 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_O1 +14.494646658736 +19.685059937275 +9.014182347920 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + Setup the structure factor in plane wave basis. + Setup the extrapolated charge. + NEW-OLD atomic charge density approx. for the potential ! + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + Setup the new wave functions? + + ------------------------------------------- + RELAX CELL : 1 + RELAX IONS : 5 (in total: 5) + ------------------------------------------- + + PW ALGORITHM --------------- ION= +5 ELEC= +1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=+0.080000 > DRHO=+0.005280 + Origin diag_ethr = +0.010000 + New diag_ethr = +0.000066 + + Density error is +0.008353549675 + Error Threshold = +0.000065997708 + + Energy Rydberg eV + E_KohnSham -34.236235736125 -465.807884082530 + E_Harris -34.240337321619 -465.863689016079 + E_Fermi -0.438351093885 -5.964072601368 + + PW ALGORITHM --------------- ION= 5 ELEC= 2-------------------------------- + + Density error is 0.001090032164 + Error Threshold = 0.000104419371 + + Energy Rydberg eV + E_KohnSham -34.236307152675 -465.808855754541 + E_Harris -34.236930505462 -465.817336904304 + E_Fermi -0.196029016571 -2.667111598704 + + PW ALGORITHM --------------- ION= 5 ELEC= 3-------------------------------- + + Density error is 0.000082249260 + Error Threshold = 0.000013625402 + + Energy Rydberg eV + E_KohnSham -34.236527086358 -465.811848105802 + E_Harris -34.236560493475 -465.812302632946 + E_Fermi -0.196758447273 -2.677036012549 + + PW ALGORITHM --------------- ION= 5 ELEC= 4-------------------------------- + + Density error is 0.000130293705 + Error Threshold = 0.000001028116 + + Energy Rydberg eV + E_KohnSham -34.236562121478 -465.812324783072 + E_Harris -34.236605870085 -465.812920013399 + E_Fermi -0.197596470944 -2.688437909528 + + PW ALGORITHM --------------- ION= 5 ELEC= 5-------------------------------- + + Density error is 0.000024525955 + Error Threshold = 0.000001028116 + + Energy Rydberg eV + E_KohnSham -34.236557021747 -465.812255397668 + E_Harris -34.236571054853 -465.812446327870 + E_Fermi -0.197329109008 -2.684800263772 + + PW ALGORITHM --------------- ION= 5 ELEC= 6-------------------------------- + + Density error is 0.000001304759 + Error Threshold = 0.000000306574 + + Energy Rydberg eV + E_KohnSham -34.236563844352 -465.812348223977 + E_Harris -34.236563957567 -465.812349764348 + E_Fermi -0.197072028110 -2.681302498717 + + PW ALGORITHM --------------- ION= 5 ELEC= 7-------------------------------- + + Density error is 0.000000346081 + Error Threshold = 0.000000016309 + + Energy Rydberg eV + E_KohnSham -34.236564300744 -465.812354433499 + E_Harris -34.236564193956 -465.812352980576 + E_Fermi -0.197125544263 -2.682030623327 + + PW ALGORITHM --------------- ION= 5 ELEC= 8-------------------------------- + + Density error is 0.000000130954 + Error Threshold = 0.000000004326 + + Energy Rydberg eV + E_KohnSham -34.236564259962 -465.812353878642 + E_Harris -34.236564316674 -465.812354650242 + E_Fermi -0.197131965268 -2.682117985583 + + PW ALGORITHM --------------- ION= 5 ELEC= 9-------------------------------- + + Density error is 0.000000001123 + Error Threshold = 0.000000001637 + + Energy Rydberg eV + E_KohnSham -34.236564293143 -465.812354330090 + E_Harris -34.236564293813 -465.812354339209 + E_band -8.062071986763 -109.690116706159 + E_one_elec -69.117794401277 -940.395837049864 + E_Hartree +35.979373791465 +489.524494035791 + E_xc -8.410666291229 -114.432985537248 + E_Ewald +7.312522607898 +99.491974221231 + E_demet -0.000000000000 -0.000000000000 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi -0.197145167314 -2.682297608633 + + charge density convergence is achieved + final etot is -465.812354330090 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (65576 pws) + 1 -25.330615 2.000000 + 2 -13.155666 2.000000 + 3 -9.203788 2.000000 + 4 -7.154990 2.000000 + 5 -0.831095 0.000000 + 6 0.086695 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.18807867 +0.13569889 -0.06941882 + H2 +0.14926844 -0.14376688 +0.04694486 + O1 +0.03881023 +0.00806799 +0.02247396 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -2.392469 -0.160549 -0.032796 + -0.160549 -2.480798 -0.059783 + -0.032796 -0.059783 -2.315957 + TOTAL-PRESSURE: -2.396408 KBAR + + + -------------------------------------------- + !FINAL_ETOT_IS -465.8123543300895335 eV + -------------------------------------------- + + + + + + + |CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%------- + total +84.59445 19 +4.45 +100.00% + Run_pw plane_wave_line +84.58434 1 +84.58 +99.99% + PW_Basis setup_struc_factor +0.37204 9 +0.04 +0.44% + Potential init_pot +2.60817 5 +0.52 +3.08% + Potential set_local_pot +0.17850 5 +0.04 +0.21% + PW_Basis recip2real +6.88976 294 +0.02 +8.14% + PW_Basis gathers_scatterp +2.80189 294 +0.01 +3.31% + Charge atomic_rho +0.93431 9 +0.10 +1.10% + Potential v_of_rho +21.19138 49 +0.43 +25.05% + XC_Functional v_xc +19.67060 54 +0.36 +23.25% + PW_Basis real2recip +9.16010 446 +0.02 +10.83% + PW_Basis gatherp_scatters +3.68783 446 +0.01 +4.36% + H_Hartree_pw v_hartree +3.16563 49 +0.06 +3.74% + Potential set_vr_eff +0.12252 49 +0.00 +0.14% + Cell_PW opt_cells_pw +83.63640 1 +83.64 +98.87% + Ions opt_ions_pw +83.63639 1 +83.64 +98.87% + ESolver_KS_PW Run +73.96240 5 +14.79 +87.43% + Symmetry rho_symmetry +3.36747 51 +0.07 +3.98% + HSolverPW solve +43.08348 46 +0.94 +50.93% + pp_cell_vnl getvnl +1.24764 56 +0.02 +1.47% + WF_igk get_sk +0.31200 231 +0.00 +0.37% + DiagoIterAssist diagH_subspace +6.55659 45 +0.15 +7.75% + HamiltPW h_psi +34.80823 1083 +0.03 +41.15% + Operator EkineticPW +0.20066 1083 +0.00 +0.24% + Operator VeffPW +31.49160 1083 +0.03 +37.23% + PW_Basis_K recip2real +17.21913 1493 +0.01 +20.35% + PW_Basis_K gathers_scatterp +4.88147 1493 +0.00 +5.77% + PW_Basis_K real2recip +11.93248 1308 +0.01 +14.11% + PW_Basis_K gatherp_scatters +2.55499 1308 +0.00 +3.02% + Operator NonlocalPW +3.11107 1083 +0.00 +3.68% + NonlocalPW add_nonlocal_pp +1.47037 1083 +0.00 +1.74% + DiagoCG diag_once +31.41731 46 +0.68 +37.14% + ElecStatePW psiToRho +3.97135 46 +0.09 +4.69% + Charge rho_mpi +1.34662 46 +0.03 +1.59% + Charge mix_rho +3.23741 39 +0.08 +3.83% + Forces cal_force_loc +0.29882 5 +0.06 +0.35% + Forces cal_force_ew +0.22785 5 +0.05 +0.27% + Forces cal_force_nl +0.20171 5 +0.04 +0.24% + Stress_PW cal_stress +3.22335 5 +0.64 +3.81% + Stress_Func stress_har +0.17289 5 +0.03 +0.20% + Stress_Func stress_ew +0.28902 5 +0.06 +0.34% + Stress_Func stress_gga +0.80316 5 +0.16 +0.95% + Stress_Func stress_loc +0.48018 5 +0.10 +0.57% + Stress_Func stres_nl +1.42753 5 +0.29 +1.69% + ---------------------------------------------------------------------------------------- + + CLASS_NAME---------|NAME---------------|MEMORY(MB)-------- + +418.2583 + Charge_Pulay Rrho +64.0000 + Charge_Pulay dRrho +56.0000 + Charge_Pulay drho +56.0000 + PW_Basis struc_fac +15.9939 + Charge rho +8.0000 + Charge rho_save +8.0000 + Charge rho_core +8.0000 + Potential vltot +8.0000 + Potential vr +8.0000 + Potential vr_eff +8.0000 + Potential vr_eff1 +8.0000 + Potential vnew +8.0000 + Charge_Pulay rho_save2 +8.0000 + wavefunc psi +6.0037 + Charge rhog +3.9985 + Charge rhog_save +3.9985 + Charge kin_r +3.9985 + Charge kin_r_save +3.9985 + Charge rhog_core +3.9985 + ---------------------------------------------------------- + + Start Time : Mon Jul 25 11:30:20 2022 + Finish Time : Mon Jul 25 11:31:45 2022 + Total Time : 0 h 1 mins 25 secs diff --git a/tests/abacus.relax/OUT.abacus/running_cell-relax.log.nostress b/tests/abacus.relax/OUT.abacus/running_cell-relax.log.nostress new file mode 100644 index 000000000..a77e71aab --- /dev/null +++ b/tests/abacus.relax/OUT.abacus/running_cell-relax.log.nostress @@ -0,0 +1,1397 @@ + + ABACUS v3.3.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: e0530a7ae (Tue Sep 19 10:10:45 2023 +0800) + + Start Time is Tue Oct 10 14:36:36 2023 + + ------------------------------------------------------------------------------------ + + READING GENERAL INFORMATION + global_out_dir = OUT.ABACUS/ + global_in_card = INPUT + pseudo_dir = + orbital_dir = + DRANK = 1 + DSIZE = 2 + DCOLOR = 1 + GRANK = 1 + GSIZE = 1 + The esolver type has been set to : ksdft_lcao + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading atom information in unitcell: | + | From the input file and the structure file we know the number of | + | different elments in this unitcell, then we list the detail | + | information for each element, especially the zeta and polar atomic | + | orbital number for each element. The total atom number is counted. | + | We calculate the nearest atom distance for each atom and show the | + | Cartesian and Direct coordinates for each atom. We list the file | + | address for atomic orbitals. The volume and the lattice vectors | + | in real and reciprocal space is also shown. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + READING UNITCELL INFORMATION + ntype = 1 + lattice constant (Bohr) = 15 + lattice constant (Angstrom) = 7.93766 + + READING ATOM TYPE 1 + atom label = Si + L=0, number of zeta = 2 + L=1, number of zeta = 2 + L=2, number of zeta = 1 + number of atom for this type = 2 + + TOTAL ATOM NUMBER = 2 + + CARTESIAN COORDINATES ( UNIT = 15 Bohr ). + atom x y z mag vx vy vz + tauc_Si1 0 0 0 0 0 0 0 + tauc_Si2 0.280000000001 0 0 0 0 0 0 + + + Volume (Bohr^3) = 3375 + Volume (A^3) = 500.122803248 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +1 +0 +0 + +0 +1 +0 + +0 +0 +1 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +1 -0 +0 + -0 +1 -0 + +0 -0 +1 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading pseudopotentials files: | + | The pseudopotential file is in UPF format. The 'NC' indicates that | + | the type of pseudopotential is 'norm conserving'. Functional of | + | exchange and correlation is decided by 4 given parameters in UPF | + | file. We also read in the 'core correction' if there exists. | + | Also we can read the valence electrons number and the maximal | + | angular momentum used in this pseudopotential. We also read in the | + | trail wave function, trail atomic density and local-pseudopotential| + | on logrithmic grid. The non-local pseudopotential projector is also| + | read in if there is any. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is Si.pz-vbc.UPF + pseudopotential type = NC + exchange-correlation functional = PZ + nonlocal core correction = 0 + valence electrons = 4 + lmax = 1 + number of zeta = 2 + number of projectors = 2 + L of projector = 0 + L of projector = 1 + initial pseudo atomic orbital number = 8 + NLOCAL = 26 + + Warning_Memory_Consuming allocated: FFT::grid 5.6953125 MB + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of charge/potential: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane waves | + | is 'npw' in each processor. | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP THE PLANE WAVE BASIS + energy cutoff for charge/potential (unit:Ry) = 200 + fft grid for charge/potential = [ 72, 72, 72 ] + fft grid division = [ 4, 4, 4 ] + big fft grid for charge/potential = [ 18, 18, 18 ] + nbxx = 2916 + nrxx = 186624 + + SETUP PLANE WAVES FOR CHARGE/POTENTIAL + number of plane waves = 161235 + number of sticks = 3577 + + PARALLEL PW FOR CHARGE/POTENTIAL + PROC COLUMNS(POT) PW + 1 1789 80617 + 2 1788 80618 + --------------- sum ------------------- + 2 3577 161235 + number of |g| = 951 + max |g| = 1139 + min |g| = 0 + + SETUP THE ELECTRONS NUMBER + electron number of element Si = 4 + total electron number of element Si = 8 + AUTOSET number of electrons: = 8 + DONE : SETUP UNITCELL Time : 0.0676418824696 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup K-points | + | We setup the k-points according to input parameters. | + | The reduced k-points are set according to symmetry operations. | + | We treat the spin as another set of k-points. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP K-POINTS + nspin = 1 + Input type of k points = Monkhorst-Pack(Gamma) + nkstot = 1 + nkstot_ibz = 1 + IBZ DirectX DirectY DirectZ Weight ibz2bz + 1 0 0 0 1 0 + nkstot now = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 1 + + k-point number in this process = 1 + minimum distributed K point number = 1 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0 0 0 2 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 2 + DONE : INIT K-POINTS Time : 0.0679309559782 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of wave functions: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane wave of | + | each k-point is 'npwk[ik]' in each processor | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP PLANE WAVES FOR WAVE FUNCTIONS + energy cutoff for wavefunc (unit:Ry) = 50 + fft grid for wave functions = [ 72, 72, 72 ] + number of plane waves = 20005 + number of sticks = 885 + + PARALLEL PW FOR WAVE FUNCTIONS + PROC COLUMNS(POT) PW + 1 443 10003 + 2 442 10002 + --------------- sum ------------------- + 2 885 20005 + DONE : INIT PLANEWAVE Time : 0.0725195150735 (SEC) + + occupied bands = 4 + NLOCAL = 26 + NBANDS = 16 + NBANDS = 16 + + READING ORBITAL FILE NAMES FOR LCAO + orbital file: ../../../tests/PP_ORB/./Si_lda_8.0au_50Ry_2s2p1d + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup numerical orbitals: | + | This part setup: numerical atomic orbitals, non-local projectors | + | and neutral potential (1D). The atomic orbitals information | + | including the radius, angular momentum and zeta number. | + | The neutral potential is the sum of local part of pseudopotential | + | and potential given by atomic charge, they will cancel out beyond | + | a certain radius cutoff, because the Z/r character. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP ONE DIMENSIONAL ORBITALS/POTENTIAL + delta k (1/Bohr) = 0.01 + delta r (Bohr) = 0.01 + dr_uniform (Bohr) = 0.001 + rmax (Bohr) = 30 + kmesh = 711 + ORBITAL L N nr dr RCUT CHECK_UNIT NEW_UNIT + 1 0 0 801 0.01 8 1 1 + 2 0 1 801 0.01 8 1 1 + 3 1 0 801 0.01 8 1 1 + 4 1 1 801 0.01 8 1 1 + 5 2 0 801 0.01 8 1 1 + SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS + max number of nonlocal projetors among all species is 2 + + SETUP THE DIVISION OF H/S MATRIX + divide the H&S matrix using 2D block algorithms. + nb2d = 1 + global2local_row dimension = 26 + global2local_col dimension = 26 + nloc = 338 + + ------------------------------------------- + STEP OF RELAXATION : 1 + ------------------------------------------- + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 8 + longest nonlocal projector rcut (Bohr) = 5.01 + searching radius is (Bohr)) = 16 + searching radius unit is (Bohr)) = 15 + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 72, 72, 72 ] + big cell numbers in grid = [ 18, 18, 18 ] + meshcell numbers in big cell = [ 4, 4, 4 ] + extended fft grid = [ 10, 10, 10 ] + dimension of extened grid = [ 39, 39, 39 ] + UnitCellTotal = 27 + Atom number in sub-FFT-grid = 2 + Local orbitals number in sub-FFT-grid = 26 + lgd_last = 0 + lgd_now = 26 + allocate DM , the dimension is 26 + enter setAlltoallvParameter, nblk = 1 + pnum = 0 + prow = 0 + pcol = 0 + nRow_in_proc = 26 + nCol_in_proc = 13 + pnum = 1 + prow = 0 + pcol = 1 + nRow_in_proc = 26 + nCol_in_proc = 13 +receiver_size is 676 ; receiver_size of each process is: +338 338 +sender_size is 676 ; sender_size of each process is: +338 338 + init_chg = atomic + DONE : INIT SCF Time : 0.288423 (SEC) + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb +--------------AUTO-SET--------------- + Autoset mixing_beta to 0.7 + Autoset mixing_gg0 to 0 +------------------------------------- + + Warning_Memory_Consuming allocated: ChgMix::Rrho 11.3906 MB + + Warning_Memory_Consuming allocated: ChgMix::dRrho 9.9668 MB + + Warning_Memory_Consuming allocated: ChgMix::drho 9.9668 MB + + Density error is 0.180751569625 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2013293385 -206.8246961780 +E_Harris -15.2425400057 -207.3853960707 +E_Fermi -0.3598643762 -4.8962060240 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.156065124268 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2013815120 -206.8254060345 +E_Harris -14.9858718979 -203.8932473090 +E_Fermi -0.2889518174 -3.9313911636 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.126809290852 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2150325554 -207.0111380095 +E_Harris -15.2614471843 -207.6426414320 +E_Fermi -0.2916013792 -3.9674403015 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0297310465632 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2172217249 -207.0409231882 +E_Harris -15.2632171873 -207.6667235583 +E_Fermi -0.2994278914 -4.0739254636 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0204748350332 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2174675539 -207.0442678629 +E_Harris -15.2150578457 -207.0114821006 +E_Fermi -0.2979257327 -4.0534875459 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00358291298089 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2175843784 -207.0458573417 +E_Harris -15.2144099768 -207.0026673922 +E_Fermi -0.2980888472 -4.0557068323 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 7-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000137852108918 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2175868493 -207.0458909609 +E_Harris -15.2179842616 -207.0512980320 +E_Fermi -0.2980849031 -4.0556531704 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 8-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000156704082002 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2175868470 -207.0458909294 +E_Harris -15.2175271722 -207.0450790117 +E_Fermi -0.2980751674 -4.0555207089 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 9-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000113776248293 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2175868415 -207.0458908541 +E_Harris -15.2176057193 -207.0461476993 +E_Fermi -0.2980749477 -4.0555177197 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 10-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 6.11456847146e-06 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2175868445 -207.0458908947 +E_Harris -15.2176033874 -207.0461159728 +E_Fermi -0.2980747991 -4.0555156977 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 11-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 3.79671375115e-06 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2175868445 -207.0458908949 +E_Harris -15.2175858517 -207.0458773876 +E_Fermi -0.2980747945 -4.0555156356 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 12-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 2.1688243861e-09 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- +E_KohnSham -15.2175868445 -207.0458908947 +E_KS(sigma->0) -15.2099423108 -206.9418816778 +E_Harris -15.2175874535 -207.0458991809 +E_band -4.0123371539 -54.5906475901 +E_one_elec -15.2862509583 -207.9801140907 +E_Hartree 8.3645248223 113.8051986462 +E_xc -4.1857282910 -56.9497550371 +E_Ewald -4.0948433501 -55.7132019794 +E_entropy(-TS) -0.0152890674 -0.2080184337 +E_descf 0.0000000000 0.0000000000 +E_exx 0.0000000000 0.0000000000 +E_Fermi -0.2980747965 -4.0555156632 +---------------------------------------------------------- + + charge density convergence is achieved + final etot is -207.04589089 eV + EFERMI = -4.0555156632 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (10003 pws) + 1 -11.4912 2.00000 + 2 -7.60755 2.00000 + 3 -4.11584 1.46935 + 4 -4.08812 1.26533 + 5 -4.08812 1.26533 + 6 -1.05823 0.00000 + 7 -1.05823 0.00000 + 8 3.33208 0.00000 + 9 4.05667 0.00000 + 10 5.18172 0.00000 + 11 6.86533 0.00000 + 12 6.86533 0.00000 + 13 8.35917 0.00000 + 14 8.52401 0.00000 + 15 8.52822 0.00000 + 16 8.81287 0.00000 + + correction force for each atom along direction 1 is 2.15933e-05 + correction force for each atom along direction 2 is 2.27115e-16 + correction force for each atom along direction 3 is -2.17812e-16 + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Si1 -0.29898121 0 0 + Si2 +0.29898121 0 0 + + Relaxation is not converged yet! + + CARTESIAN COORDINATES ( UNIT = 15.000000 Bohr ). + atom x y z mag vx vy vz + tauc_Si1 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + tauc_Si2 0.281883309397 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + + + ------------------------------------------- + STEP OF RELAXATION : 2 + ------------------------------------------- + Find the file, try to read charge from file. + read in fermi energy = 0.00000000000 + NEW-OLD atomic charge density approx. for the potential ! + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 8.00 + longest nonlocal projector rcut (Bohr) = 5.01 + searching radius is (Bohr)) = 16.0 + searching radius unit is (Bohr)) = 15.0 + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 72, 72, 72 ] + big cell numbers in grid = [ 18, 18, 18 ] + meshcell numbers in big cell = [ 4, 4, 4 ] + extended fft grid = [ 10, 10, 10 ] + dimension of extened grid = [ 39, 39, 39 ] + UnitCellTotal = 27 + Atom number in sub-FFT-grid = 2 + Local orbitals number in sub-FFT-grid = 26 + lgd_last = 26 + lgd_now = 26 + allocate DM , the dimension is 26 + enter setAlltoallvParameter, nblk = 1 + pnum = 0 + prow = 0 + pcol = 0 + nRow_in_proc = 26 + nCol_in_proc = 13 + pnum = 1 + prow = 0 + pcol = 1 + nRow_in_proc = 26 + nCol_in_proc = 13 +receiver_size is 676 ; receiver_size of each process is: +338 338 +sender_size is 676 ; sender_size of each process is: +338 338 + DONE : INIT SCF Time : 2.74642 (SEC) + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 1-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0168954682260 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2175193830 -207.0449730344 +E_Harris -15.2179258264 -207.0505029798 +E_Fermi -0.2961807207 -4.0297454387 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 2 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0518353196815 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2172250690 -207.0409686875 +E_Harris -15.2216102024 -207.1006314869 +E_Fermi -0.2971601847 -4.0430717302 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 2 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00105868740176 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2178444267 -207.0493954808 +E_Harris -15.2054770305 -206.8811284235 +E_Fermi -0.2968921352 -4.0394247300 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 2 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00100940956423 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2178436236 -207.0493845539 +E_Harris -15.2179619963 -207.0509950967 +E_Fermi -0.2968425171 -4.0387496416 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 2 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000251820456033 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2178448391 -207.0494010914 +E_Harris -15.2181672624 -207.0537878854 +E_Fermi -0.2968538269 -4.0389035193 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 2 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 7.94322566771e-05 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2178448951 -207.0494018540 +E_Harris -15.2179378285 -207.0506662780 +E_Fermi -0.2968736543 -4.0391732848 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 2 ELEC= 7-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.96701255220e-06 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2178448967 -207.0494018751 +E_Harris -15.2178128580 -207.0489659664 +E_Fermi -0.2968701291 -4.0391253214 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 2 ELEC= 8-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 6.23610651249e-07 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2178448967 -207.0494018753 +E_Harris -15.2178453059 -207.0494074433 +E_Fermi -0.2968701680 -4.0391258508 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 2 ELEC= 9-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 2.92360923727e-08 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- +E_KohnSham -15.2178448967 -207.0494018751 +E_KS(sigma->0) -15.2102395884 -206.9459263474 +E_Harris -15.2178450198 -207.0494035507 +E_band -4.0037521939 -54.4738432173 +E_one_elec -15.2087341393 -206.9254436611 +E_Hartree 8.3269389515 113.2938166390 +E_xc -4.1809665876 -56.8849687391 +E_Ewald -4.1398725048 -56.3258550587 +E_entropy(-TS) -0.0152106166 -0.2069510553 +E_descf 0.0000000000 0.0000000000 +E_exx 0.0000000000 0.0000000000 +E_Fermi -0.2968701786 -4.0391259950 +---------------------------------------------------------- + + charge density convergence is achieved + final etot is -207.04940188 eV + EFERMI = -4.0391259950 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (10003 pws) + 1 -11.4492 2.00000 + 2 -7.62228 2.00000 + 3 -4.10453 1.50341 + 4 -4.06956 1.24829 + 5 -4.06956 1.24829 + 6 -1.08365 0.00000 + 7 -1.08365 0.00000 + 8 3.26511 0.00000 + 9 4.05898 0.00000 + 10 5.18262 0.00000 + 11 6.89860 0.00000 + 12 6.89860 0.00000 + 13 8.35639 0.00000 + 14 8.54894 0.00000 + 15 8.55303 0.00000 + 16 8.78009 0.00000 + + correction force for each atom along direction 1 is 5.02305e-05 + correction force for each atom along direction 2 is -4.05967e-15 + correction force for each atom along direction 3 is -3.16091e-15 + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Si1 -0.16990488 0 0 + Si2 +0.16990488 0 0 + + Relaxation is not converged yet! + + CARTESIAN COORDINATES ( UNIT = 15.000000 Bohr ). + atom x y z mag vx vy vz + tauc_Si1 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + tauc_Si2 0.284362334512 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + + + ------------------------------------------- + STEP OF RELAXATION : 3 + ------------------------------------------- + Find the file, try to read charge from file. + read in fermi energy = 0.00000000000 + first order charge density extrapolation ! + Find the file, try to read charge from file. + read in fermi energy = 0.00000000000 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 8.00 + longest nonlocal projector rcut (Bohr) = 5.01 + searching radius is (Bohr)) = 16.0 + searching radius unit is (Bohr)) = 15.0 + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 72, 72, 72 ] + big cell numbers in grid = [ 18, 18, 18 ] + meshcell numbers in big cell = [ 4, 4, 4 ] + extended fft grid = [ 10, 10, 10 ] + dimension of extened grid = [ 39, 39, 39 ] + UnitCellTotal = 27 + Atom number in sub-FFT-grid = 2 + Local orbitals number in sub-FFT-grid = 26 + lgd_last = 26 + lgd_now = 26 + allocate DM , the dimension is 26 + enter setAlltoallvParameter, nblk = 1 + pnum = 0 + prow = 0 + pcol = 0 + nRow_in_proc = 26 + nCol_in_proc = 13 + pnum = 1 + prow = 0 + pcol = 1 + nRow_in_proc = 26 + nCol_in_proc = 13 +receiver_size is 676 ; receiver_size of each process is: +338 338 +sender_size is 676 ; sender_size of each process is: +338 338 + DONE : INIT SCF Time : 4.81331 (SEC) + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 1-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00452318833251 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179529883 -207.0508725373 +E_Harris -15.2179805856 -207.0512480174 +E_Fermi -0.2950793488 -4.0147605064 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 3 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0126477900130 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179373427 -207.0506596677 +E_Harris -15.2187956089 -207.0623369786 +E_Fermi -0.2953608067 -4.0185899366 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 3 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000229908558519 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179750967 -207.0511733374 +E_Harris -15.2155772307 -207.0185486963 +E_Fermi -0.2952721109 -4.0173831692 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 3 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000176918130049 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179750604 -207.0511728440 +E_Harris -15.2179890190 -207.0513627592 +E_Fermi -0.2952608170 -4.0172295074 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 3 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 8.06492625182e-05 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179751029 -207.0511734217 +E_Harris -15.2180437237 -207.0521070555 +E_Fermi -0.2952643859 -4.0172780649 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 3 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 2.15735574673e-05 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179751088 -207.0511735013 +E_Harris -15.2179877529 -207.0513455330 +E_Fermi -0.2952680618 -4.0173280777 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 3 ELEC= 7-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 7.77502128777e-07 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179751089 -207.0511735026 +E_Harris -15.2179663369 -207.0510541546 +E_Fermi -0.2952667581 -4.0173103395 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 3 ELEC= 8-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 6.29521796612e-08 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- +E_KohnSham -15.2179751089 -207.0511735028 +E_KS(sigma->0) -15.2104340893 -206.9485726681 +E_Harris -15.2179754378 -207.0511779776 +E_band -3.9924677142 -54.3203099945 +E_one_elec -15.1084358176 -205.5608149869 +E_Hartree 8.2784235056 112.6337301328 +E_xc -4.1748486280 -56.8017296279 +E_Ewald -4.1980321297 -57.1171573515 +E_entropy(-TS) -0.0150820391 -0.2052016694 +E_descf 0.0000000000 0.0000000000 +E_exx 0.0000000000 0.0000000000 +E_Fermi -0.2952667970 -4.0173108700 +---------------------------------------------------------- + + charge density convergence is achieved + final etot is -207.05117350 eV + EFERMI = -4.0173108700 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (10003 pws) + 1 -11.3940 2.00000 + 2 -7.64171 2.00000 + 3 -4.08957 1.54742 + 4 -4.04497 1.22629 + 5 -4.04497 1.22629 + 6 -1.11642 0.00000 + 7 -1.11642 0.00000 + 8 3.17803 0.00000 + 9 4.06227 0.00000 + 10 5.18446 0.00000 + 11 6.94310 0.00000 + 12 6.94310 0.00000 + 13 8.35330 0.00000 + 14 8.58190 0.00000 + 15 8.58585 0.00000 + 16 8.73799 0.00000 + + correction force for each atom along direction 1 is 7.37304e-05 + correction force for each atom along direction 2 is -2.58199e-16 + correction force for each atom along direction 3 is -1.65026e-14 + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Si1 -0.0081614456 0 0 + Si2 +0.0081614456 0 0 + + Relaxation is not converged yet! + + CARTESIAN COORDINATES ( UNIT = 15.000000 Bohr ). + atom x y z mag vx vy vz + tauc_Si1 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + tauc_Si2 0.284487424157 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + + + ------------------------------------------- + STEP OF RELAXATION : 4 + ------------------------------------------- + Find the file, try to read charge from file. + read in fermi energy = 0.00000000000 + first order charge density extrapolation ! + Find the file, try to read charge from file. + read in fermi energy = 0.00000000000 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 8.00 + longest nonlocal projector rcut (Bohr) = 5.01 + searching radius is (Bohr)) = 16.0 + searching radius unit is (Bohr)) = 15.0 + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 72, 72, 72 ] + big cell numbers in grid = [ 18, 18, 18 ] + meshcell numbers in big cell = [ 4, 4, 4 ] + extended fft grid = [ 10, 10, 10 ] + dimension of extened grid = [ 39, 39, 39 ] + UnitCellTotal = 27 + Atom number in sub-FFT-grid = 2 + Local orbitals number in sub-FFT-grid = 26 + lgd_last = 26 + lgd_now = 26 + allocate DM , the dimension is 26 + enter setAlltoallvParameter, nblk = 1 + pnum = 0 + prow = 0 + pcol = 0 + nRow_in_proc = 26 + nCol_in_proc = 13 + pnum = 1 + prow = 0 + pcol = 1 + nRow_in_proc = 26 + nCol_in_proc = 13 +receiver_size is 676 ; receiver_size of each process is: +338 338 +sender_size is 676 ; sender_size of each process is: +338 338 + DONE : INIT SCF Time : 6.77403 (SEC) + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 1-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0210093305713 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2174740267 -207.0443559304 +E_Harris -15.2180946308 -207.0527996824 +E_Fermi -0.2959758019 -4.0269573753 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 4 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0520812264530 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2173695919 -207.0429350218 +E_Harris -15.2151104840 -207.0121982820 +E_Fermi -0.2944468872 -4.0061554237 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 4 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00255897180276 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179722664 -207.0511348291 +E_Harris -15.2285489496 -207.1950379867 +E_Fermi -0.2951521387 -4.0157508630 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 4 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00152160816587 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179745476 -207.0511658660 +E_Harris -15.2184116348 -207.0571127427 +E_Fermi -0.2951986701 -4.0163839550 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 4 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000884467080098 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179752767 -207.0511757857 +E_Harris -15.2176581299 -207.0468607828 +E_Fermi -0.2951950382 -4.0163345403 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 4 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000151921968907 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179755488 -207.0511794881 +E_Harris -15.2177962138 -207.0487395102 +E_Fermi -0.2951848623 -4.0161960903 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 4 ELEC= 7-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 4.87779044592e-06 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179755535 -207.0511795525 +E_Harris -15.2179991669 -207.0515008297 +E_Fermi -0.2951845344 -4.0161916293 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 4 ELEC= 8-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 5.88489536041e-06 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179755536 -207.0511795533 +E_Harris -15.2179802675 -207.0512436900 +E_Fermi -0.2951854210 -4.0162036916 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 4 ELEC= 9-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 4.52854000969e-07 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179755536 -207.0511795533 +E_Harris -15.2179745978 -207.0511665498 +E_Fermi -0.2951853571 -4.0162028222 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 4 ELEC= 10-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.19233066338e-08 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- +E_KohnSham -15.2179755536 -207.0511795532 +E_KS(sigma->0) -15.2104381464 -206.9486278675 +E_Harris -15.2179755357 -207.0511793099 +E_band -3.9918990724 -54.3125732252 +E_one_elec -15.1034264128 -205.4926585376 +E_Hartree 8.2760036273 112.6008059995 +E_xc -4.1745441808 -56.7975874122 +E_Ewald -4.2009337729 -57.1566362317 +E_entropy(-TS) -0.0150748143 -0.2051033713 +E_descf 0.0000000000 0.0000000000 +E_exx 0.0000000000 0.0000000000 +E_Fermi -0.2951853570 -4.0162028213 +---------------------------------------------------------- + + charge density convergence is achieved + final etot is -207.05117955 eV + EFERMI = -4.0162028213 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (10003 pws) + 1 -11.3912 2.00000 + 2 -7.64269 2.00000 + 3 -4.08882 1.54961 + 4 -4.04373 1.22520 + 5 -4.04373 1.22520 + 6 -1.11805 0.00000 + 7 -1.11805 0.00000 + 8 3.17367 0.00000 + 9 4.06245 0.00000 + 10 5.18458 0.00000 + 11 6.94536 0.00000 + 12 6.94536 0.00000 + 13 8.35317 0.00000 + 14 8.58357 0.00000 + 15 8.58751 0.00000 + 16 8.73590 0.00000 + + correction force for each atom along direction 1 is 7.39798e-05 + correction force for each atom along direction 2 is 5.71714e-16 + correction force for each atom along direction 3 is -3.36054e-14 + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Si1 -0.00019834712 0 0 + Si2 +0.00019834712 0 0 + + Relaxation is converged! + + + -------------------------------------------- + !FINAL_ETOT_IS -207.0511795531780 eV + -------------------------------------------- + + +TIME STATISTICS +------------------------------------------------------------------------------ + CLASS_NAME NAME TIME(Sec) CALLS AVG(Sec) PER(%) +------------------------------------------------------------------------------ + total 8.66 15 0.58 100.00 +Driver driver_line 8.65 1 8.65 99.90 +Ions opt_ions 8.45 1 8.45 97.62 +ESolver_KS_LCAO Run 7.11 4 1.78 82.19 +ESolver_KS_LCAO beforescf 0.96 4 0.24 11.04 +ESolver_KS_LCAO beforesolver 0.15 4 0.04 1.78 +ESolver_KS_LCAO set_matrix_grid 0.15 4 0.04 1.77 +Grid_Technique init 0.15 4 0.04 1.75 +PW_Basis recip2real 0.14 55 0.00 1.67 +Potential update_from_charge 0.76 43 0.02 8.83 +Potential cal_v_eff 0.75 43 0.02 8.68 +H_Hartree_pw v_hartree 0.37 43 0.01 4.29 +PW_Basis real2recip 0.35 129 0.00 4.06 +PW_Basis gatherp_scatters 0.11 129 0.00 1.32 +PotXC cal_v_eff 0.36 43 0.01 4.12 +XC_Functional v_xc 0.35 43 0.01 4.03 +HSolverLCAO solve 3.80 39 0.10 43.91 +HamiltLCAO updateHk 1.72 39 0.04 19.89 +OperatorLCAO init 1.69 117 0.01 19.54 +Veff contributeHk 1.66 39 0.04 19.21 +Gint_interface cal_gint 4.77 82 0.06 55.10 +Gint_interface cal_gint_vlocal 1.66 39 0.04 19.19 +Gint_Tools cal_psir_ylm 1.40 217776 0.00 16.14 +ElecStateLCAO psiToRho 1.98 39 0.05 22.86 +Gint_interface cal_gint_rho 1.93 39 0.05 22.29 +Charge mix_rho 0.60 35 0.02 6.97 +Charge Pulay_mixing 0.59 35 0.02 6.80 +Force_Stress_LCAO getForceStress 1.33 4 0.33 15.42 +Force_LCAO_gamma ftable_gamma 1.25 4 0.31 14.48 +Force_LCAO_gamma cal_fvl_dphi 1.18 4 0.29 13.62 +Gint_interface cal_gint_force 1.18 4 0.29 13.62 +Gint_Tools cal_dpsir_ylm 0.94 11168 0.00 10.87 +------------------------------------------------------------------------------ + + NAME---------------|MEMORY(MB)-------- + total 99.43 + ChgMix::Rrho 22.78 + ChgMix::dRrho 19.93 + ChgMix::drho 19.93 + FFT::grid 11.39 + Chg::rho 2.848 + Chg::rho_save 2.848 + Chg::rho_core 2.848 + Pot::veff_fix 2.848 + Pot::veff 2.848 + ChgMix::rho_save2 2.848 + SF::strucFac 2.460 + Chg::rhog 1.230 + Chg::rhog_save 1.230 + Chg::rhog_core 1.230 + ------------- < 1.0 MB has been ignored ---------------- + ---------------------------------------------------------- + + Start Time : Tue Oct 10 14:36:36 2023 + Finish Time : Tue Oct 10 14:36:45 2023 + Total Time : 0 h 0 mins 9 secs diff --git a/tests/abacus.relax/OUT.abacus/running_cell-relax.log.v341 b/tests/abacus.relax/OUT.abacus/running_cell-relax.log.v341 new file mode 100644 index 000000000..b5af2a8a4 --- /dev/null +++ b/tests/abacus.relax/OUT.abacus/running_cell-relax.log.v341 @@ -0,0 +1,1450 @@ + + ABACUS v3.4.0 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: b1ac4a406 (Mon Oct 23 11:34:46 2023 +0000) + + Start Time is Fri Oct 27 16:46:11 2023 + + ------------------------------------------------------------------------------------ + + READING GENERAL INFORMATION + global_out_dir = OUT.ABACUS/ + global_in_card = INPUT + pseudo_dir = + orbital_dir = + DRANK = 1 + DSIZE = 1 + DCOLOR = 1 + GRANK = 1 + GSIZE = 1 + The esolver type has been set to : ksdft_lcao + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading atom information in unitcell: | + | From the input file and the structure file we know the number of | + | different elments in this unitcell, then we list the detail | + | information for each element, especially the zeta and polar atomic | + | orbital number for each element. The total atom number is counted. | + | We calculate the nearest atom distance for each atom and show the | + | Cartesian and Direct coordinates for each atom. We list the file | + | address for atomic orbitals. The volume and the lattice vectors | + | in real and reciprocal space is also shown. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + READING UNITCELL INFORMATION + ntype = 1 + lattice constant (Bohr) = 15 + lattice constant (Angstrom) = 7.93766 + + READING ATOM TYPE 1 + atom label = Si + L=0, number of zeta = 2 + L=1, number of zeta = 2 + L=2, number of zeta = 1 + number of atom for this type = 2 + + TOTAL ATOM NUMBER = 2 + + CARTESIAN COORDINATES ( UNIT = 15 Bohr ). + atom x y z mag vx vy vz + tauc_Si1 0 0 0 0 0 0 0 + tauc_Si2 0.280000000001 0 0 0 0 0 0 + + + Volume (Bohr^3) = 3375 + Volume (A^3) = 500.122803248 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +1 +0 +0 + +0 +1 +0 + +0 +0 +1 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +1 -0 +0 + -0 +1 -0 + +0 -0 +1 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading pseudopotentials files: | + | The pseudopotential file is in UPF format. The 'NC' indicates that | + | the type of pseudopotential is 'norm conserving'. Functional of | + | exchange and correlation is decided by 4 given parameters in UPF | + | file. We also read in the 'core correction' if there exists. | + | Also we can read the valence electrons number and the maximal | + | angular momentum used in this pseudopotential. We also read in the | + | trail wave function, trail atomic density and local-pseudopotential| + | on logrithmic grid. The non-local pseudopotential projector is also| + | read in if there is any. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is Si.pz-vbc.UPF + pseudopotential type = NC + exchange-correlation functional = PZ + nonlocal core correction = 0 + valence electrons = 4 + lmax = 1 + number of zeta = 2 + number of projectors = 2 + L of projector = 0 + L of projector = 1 + initial pseudo atomic orbital number = 8 + NLOCAL = 26 + + Warning_Memory_Consuming allocated: FFT::grid 11.390625 MB + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of charge/potential: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane waves | + | is 'npw' in each processor. | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP THE PLANE WAVE BASIS + energy cutoff for charge/potential (unit:Ry) = 200 + fft grid for charge/potential = [ 72, 72, 72 ] + fft grid division = [ 4, 4, 4 ] + big fft grid for charge/potential = [ 18, 18, 18 ] + nbxx = 5832 + nrxx = 373248 + + SETUP PLANE WAVES FOR CHARGE/POTENTIAL + number of plane waves = 161235 + number of sticks = 3577 + + PARALLEL PW FOR CHARGE/POTENTIAL + PROC COLUMNS(POT) PW + 1 3577 161235 + --------------- sum ------------------- + 1 3577 161235 + number of |g| = 952 + max |g| = 1139 + min |g| = 0 + + SETUP THE ELECTRONS NUMBER + electron number of element Si = 4 + total electron number of element Si = 8 + AUTOSET number of electrons: = 8 + DONE : SETUP UNITCELL Time : 0.0486588095191 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup K-points | + | We setup the k-points according to input parameters. | + | The reduced k-points are set according to symmetry operations. | + | We treat the spin as another set of k-points. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP K-POINTS + nspin = 1 + Input type of k points = Monkhorst-Pack(Gamma) + nkstot = 1 + nkstot_ibz = 1 + IBZ DirectX DirectY DirectZ Weight ibz2bz + 1 0 0 0 1 0 + nkstot now = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 1 + + k-point number in this process = 1 + minimum distributed K point number = 1 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0 0 0 2 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 2 + DONE : INIT K-POINTS Time : 0.048920802732 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of wave functions: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane wave of | + | each k-point is 'npwk[ik]' in each processor | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP PLANE WAVES FOR WAVE FUNCTIONS + energy cutoff for wavefunc (unit:Ry) = 50 + fft grid for wave functions = [ 72, 72, 72 ] + number of plane waves = 20005 + number of sticks = 885 + + PARALLEL PW FOR WAVE FUNCTIONS + PROC COLUMNS(POT) PW + 1 885 20005 + --------------- sum ------------------- + 1 885 20005 + DONE : INIT PLANEWAVE Time : 0.0542848928781 (SEC) + + occupied bands = 4 + NLOCAL = 26 + NBANDS = 16 + NBANDS = 16 + + READING ORBITAL FILE NAMES FOR LCAO + orbital file: ../../../tests/PP_ORB/./Si_lda_8.0au_50Ry_2s2p1d + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup numerical orbitals: | + | This part setup: numerical atomic orbitals, non-local projectors | + | and neutral potential (1D). The atomic orbitals information | + | including the radius, angular momentum and zeta number. | + | The neutral potential is the sum of local part of pseudopotential | + | and potential given by atomic charge, they will cancel out beyond | + | a certain radius cutoff, because the Z/r character. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP ONE DIMENSIONAL ORBITALS/POTENTIAL + delta k (1/Bohr) = 0.01 + delta r (Bohr) = 0.01 + dr_uniform (Bohr) = 0.001 + rmax (Bohr) = 30 + kmesh = 711 + ORBITAL L N nr dr RCUT CHECK_UNIT NEW_UNIT + 1 0 0 801 0.01 8 1 1 + 2 0 1 801 0.01 8 1 1 + 3 1 0 801 0.01 8 1 1 + 4 1 1 801 0.01 8 1 1 + 5 2 0 801 0.01 8 1 1 + SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS + max number of nonlocal projetors among all species is 2 + + SETUP THE DIVISION OF H/S MATRIX + divide the H&S matrix using 2D block algorithms. + nb2d = 1 + global2local_row dimension = 26 + global2local_col dimension = 26 + nloc = 676 + + ------------------------------------------- + STEP OF RELAXATION : 1 + ------------------------------------------- + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 8 + longest nonlocal projector rcut (Bohr) = 5.01 + searching radius is (Bohr)) = 16 + searching radius unit is (Bohr)) = 15 + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 72, 72, 72 ] + big cell numbers in grid = [ 18, 18, 18 ] + meshcell numbers in big cell = [ 4, 4, 4 ] + extended fft grid = [ 10, 10, 10 ] + dimension of extened grid = [ 39, 39, 39 ] + UnitCellTotal = 27 + Atom number in sub-FFT-grid = 2 + Local orbitals number in sub-FFT-grid = 26 + lgd_last = 0 + lgd_now = 26 + allocate DM , the dimension is 26 + enter setAlltoallvParameter, nblk = 1 + pnum = 0 + prow = 0 + pcol = 0 + nRow_in_proc = 26 + nCol_in_proc = 26 +receiver_size is 676 ; receiver_size of each process is: +676 +sender_size is 676 ; sender_size of each process is: +676 + init_chg = atomic + DONE : INIT SCF Time : 0.279638 (SEC) + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb +--------------AUTO-SET--------------- + Autoset mixing_beta to 0.7 + Autoset mixing_gg0 to 0 +------------------------------------- + + Density error is 0.180751569625 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2013293385 -206.8246961780 +E_Harris -15.2425400057 -207.3853960707 +E_Fermi -0.3598643762 -4.8962060240 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.156065124267 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2013815120 -206.8254060345 +E_Harris -14.9858718979 -203.8932473090 +E_Fermi -0.2889518174 -3.9313911636 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.126809290852 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2150325554 -207.0111380095 +E_Harris -15.2614471843 -207.6426414320 +E_Fermi -0.2916013792 -3.9674403015 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0297310465631 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2172217249 -207.0409231883 +E_Harris -15.2632171873 -207.6667235584 +E_Fermi -0.2994278914 -4.0739254636 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0204748350331 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2174675539 -207.0442678628 +E_Harris -15.2150578457 -207.0114821006 +E_Fermi -0.2979257327 -4.0534875459 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00358291297937 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2175843784 -207.0458573418 +E_Harris -15.2144099768 -207.0026673923 +E_Fermi -0.2980888472 -4.0557068323 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 7-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000137852112476 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2175868493 -207.0458909609 +E_Harris -15.2179842616 -207.0512980320 +E_Fermi -0.2980849031 -4.0556531704 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 8-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000156704081621 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2175868470 -207.0458909294 +E_Harris -15.2175271722 -207.0450790117 +E_Fermi -0.2980751674 -4.0555207089 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 9-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000113776247889 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2175868406 -207.0458908424 +E_Harris -15.2176057193 -207.0461476993 +E_Fermi -0.2980749477 -4.0555177197 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 10-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 2.48976074747e-05 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2175868443 -207.0458908926 +E_Harris -15.2176039592 -207.0461237527 +E_Fermi -0.2980747535 -4.0555150779 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 11-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 2.80280522713e-06 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2175868445 -207.0458908952 +E_Harris -15.2175833005 -207.0458426764 +E_Fermi -0.2980747918 -4.0555155986 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 12-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 8.04650129094e-08 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- +E_KohnSham -15.2175868445 -207.0458908945 +E_KS(sigma->0) -15.2099423104 -206.9418816723 +E_Harris -15.2175873168 -207.0458973209 +E_band -4.0123371487 -54.5906475198 +E_one_elec -15.2862509698 -207.9801142474 +E_Hartree 8.3645248125 113.8051985122 +E_xc -4.1857282688 -56.9497547355 +E_Ewald -4.0948433501 -55.7132019794 +E_entropy(-TS) -0.0152890682 -0.2080184444 +E_descf 0.0000000000 0.0000000000 +E_exx 0.0000000000 0.0000000000 +E_Fermi -0.2980747966 -4.0555156635 +---------------------------------------------------------- + + charge density convergence is achieved + final etot is -207.04589089 eV + EFERMI = -4.0555156635 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (20005 pws) + 1 -11.4912 2.00000 + 2 -7.60755 2.00000 + 3 -4.11584 1.46934 + 4 -4.08812 1.26533 + 5 -4.08812 1.26533 + 6 -1.05823 0.00000 + 7 -1.05823 0.00000 + 8 3.33208 0.00000 + 9 4.05667 0.00000 + 10 5.18172 0.00000 + 11 6.86533 0.00000 + 12 6.86533 0.00000 + 13 8.35917 0.00000 + 14 8.52401 0.00000 + 15 8.52822 0.00000 + 16 8.81287 0.00000 + + correction force for each atom along direction 1 is 2.15932e-05 + correction force for each atom along direction 2 is -6.31203e-16 + correction force for each atom along direction 3 is -9.43934e-16 +TOTAL-FORCE (eV/Angstrom) +--------------------------------------------------------------------- +atom x y z +--------------------------------------------------------------------- + Si1 -0.2989839750 0.0000000000 0.0000000000 + Si2 0.2989839750 0.0000000000 0.0000000000 +--------------------------------------------------------------------- +---------------------------------------------------------------- +TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + -1.5384243115 0.0000000000 0.0000000000 + 0.0000000000 1.2876244979 -0.0000000000 + 0.0000000000 -0.0000000000 1.2876244979 +---------------------------------------------------------------- + + Relaxation is not converged yet! + + CARTESIAN COORDINATES ( UNIT = 15.0000 Bohr ). + atom x y z mag vx vy vz + tauc_Si1 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + tauc_Si2 0.281883326846 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + + + ------------------------------------------- + STEP OF RELAXATION : 2 + ------------------------------------------- + Find the file, try to read charge from file. + read in fermi energy = 0.00000000000 + NEW-OLD atomic charge density approx. for the potential ! + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 8.00 + longest nonlocal projector rcut (Bohr) = 5.01 + searching radius is (Bohr)) = 16.0 + searching radius unit is (Bohr)) = 15.0 + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 72, 72, 72 ] + big cell numbers in grid = [ 18, 18, 18 ] + meshcell numbers in big cell = [ 4, 4, 4 ] + extended fft grid = [ 10, 10, 10 ] + dimension of extened grid = [ 39, 39, 39 ] + UnitCellTotal = 27 + Atom number in sub-FFT-grid = 2 + Local orbitals number in sub-FFT-grid = 26 + lgd_last = 26 + lgd_now = 26 + allocate DM , the dimension is 26 + enter setAlltoallvParameter, nblk = 1 + pnum = 0 + prow = 0 + pcol = 0 + nRow_in_proc = 26 + nCol_in_proc = 26 +receiver_size is 676 ; receiver_size of each process is: +676 +sender_size is 676 ; sender_size of each process is: +676 + DONE : INIT SCF Time : 1.79228 (SEC) + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 1-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0168959452664 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2175193665 -207.0449728097 +E_Harris -15.2179258329 -207.0505030683 +E_Fermi -0.2961807006 -4.0297451654 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 2 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0518368215481 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2172250346 -207.0409682193 +E_Harris -15.2216102864 -207.1006326303 +E_Fermi -0.2971601774 -4.0430716311 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 2 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00105872951512 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2178444285 -207.0493955048 +E_Harris -15.2054766907 -206.8811238002 +E_Fermi -0.2968921234 -4.0394245689 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 2 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00100941289269 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2178436253 -207.0493845772 +E_Harris -15.2179620084 -207.0509952623 +E_Fermi -0.2968425058 -4.0387494881 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 2 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000251823216620 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2178448408 -207.0494011151 +E_Harris -15.2181672626 -207.0537878884 +E_Fermi -0.2968538157 -4.0389033672 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 2 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 7.94344885985e-05 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2178448969 -207.0494018779 +E_Harris -15.2179378279 -207.0506662690 +E_Fermi -0.2968736432 -4.0391731331 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 2 ELEC= 7-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.96702636175e-06 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2178448984 -207.0494018988 +E_Harris -15.2178128589 -207.0489659785 +E_Fermi -0.2968701179 -4.0391251688 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 2 ELEC= 8-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 6.23634943039e-07 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2178448985 -207.0494018993 +E_Harris -15.2178453077 -207.0494074674 +E_Fermi -0.2968701568 -4.0391256982 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 2 ELEC= 9-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 2.92350762196e-08 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- +E_KohnSham -15.2178448984 -207.0494018988 +E_KS(sigma->0) -15.2102395905 -206.9459263766 +E_Harris -15.2178450216 -207.0494035745 +E_band -4.0037521144 -54.4738421357 +E_one_elec -15.2087334264 -206.9254339622 +E_Hartree 8.3269386063 113.2938119414 +E_xc -4.1809665440 -56.8849681452 +E_Ewald -4.1398729186 -56.3258606885 +E_entropy(-TS) -0.0152106158 -0.2069510443 +E_descf 0.0000000000 0.0000000000 +E_exx 0.0000000000 0.0000000000 +E_Fermi -0.2968701674 -4.0391258425 +---------------------------------------------------------- + + charge density convergence is achieved + final etot is -207.04940190 eV + EFERMI = -4.0391258425 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (20005 pws) + 1 -11.4492 2.00000 + 2 -7.62228 2.00000 + 3 -4.10453 1.50341 + 4 -4.06956 1.24829 + 5 -4.06956 1.24829 + 6 -1.08365 0.00000 + 7 -1.08365 0.00000 + 8 3.26511 0.00000 + 9 4.05898 0.00000 + 10 5.18262 0.00000 + 11 6.89861 0.00000 + 12 6.89861 0.00000 + 13 8.35639 0.00000 + 14 8.54894 0.00000 + 15 8.55303 0.00000 + 16 8.78009 0.00000 + + correction force for each atom along direction 1 is 5.02307e-05 + correction force for each atom along direction 2 is -1.83070e-15 + correction force for each atom along direction 3 is 1.04952e-15 +TOTAL-FORCE (eV/Angstrom) +--------------------------------------------------------------------- +atom x y z +--------------------------------------------------------------------- + Si1 -0.1699037102 0.0000000000 0.0000000000 + Si2 0.1699037102 0.0000000000 0.0000000000 +--------------------------------------------------------------------- +---------------------------------------------------------------- +TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + -2.7115205254 0.0000000000 0.0000000000 + 0.0000000000 1.3189389796 -0.0000000000 + 0.0000000000 -0.0000000000 1.3189389796 +---------------------------------------------------------------- + + Relaxation is not converged yet! + + CARTESIAN COORDINATES ( UNIT = 15.0000 Bohr ). + atom x y z mag vx vy vz + tauc_Si1 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + tauc_Si2 0.284362282238 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + + + ------------------------------------------- + STEP OF RELAXATION : 3 + ------------------------------------------- + Find the file, try to read charge from file. + read in fermi energy = 0.00000000000 + first order charge density extrapolation ! + Find the file, try to read charge from file. + read in fermi energy = 0.00000000000 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 8.00 + longest nonlocal projector rcut (Bohr) = 5.01 + searching radius is (Bohr)) = 16.0 + searching radius unit is (Bohr)) = 15.0 + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 72, 72, 72 ] + big cell numbers in grid = [ 18, 18, 18 ] + meshcell numbers in big cell = [ 4, 4, 4 ] + extended fft grid = [ 10, 10, 10 ] + dimension of extened grid = [ 39, 39, 39 ] + UnitCellTotal = 27 + Atom number in sub-FFT-grid = 2 + Local orbitals number in sub-FFT-grid = 26 + lgd_last = 26 + lgd_now = 26 + allocate DM , the dimension is 26 + enter setAlltoallvParameter, nblk = 1 + pnum = 0 + prow = 0 + pcol = 0 + nRow_in_proc = 26 + nCol_in_proc = 26 +receiver_size is 676 ; receiver_size of each process is: +676 +sender_size is 676 ; sender_size of each process is: +676 + DONE : INIT SCF Time : 3.19119 (SEC) + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 1-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00452212112666 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179529987 -207.0508726785 +E_Harris -15.2179805826 -207.0512479763 +E_Fermi -0.2950794152 -4.0147614098 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 3 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0126446908755 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179373608 -207.0506599138 +E_Harris -15.2187954433 -207.0623347249 +E_Fermi -0.2953608204 -4.0185901236 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 3 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000229871859222 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179750964 -207.0511733331 +E_Harris -15.2155778055 -207.0185565175 +E_Fermi -0.2952721438 -4.0173836165 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 3 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000176872107358 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179750602 -207.0511728399 +E_Harris -15.2179890170 -207.0513627329 +E_Fermi -0.2952608524 -4.0172299887 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 3 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 8.06397474901e-05 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179751026 -207.0511734175 +E_Harris -15.2180437080 -207.0521068422 +E_Fermi -0.2952644207 -4.0172785387 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 3 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 2.15700937431e-05 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179751084 -207.0511734970 +E_Harris -15.2179877479 -207.0513454651 +E_Fermi -0.2952680956 -4.0173285384 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 3 ELEC= 7-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 7.77406230596e-07 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179751085 -207.0511734981 +E_Harris -15.2179663378 -207.0510541662 +E_Fermi -0.2952667921 -4.0173108024 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 3 ELEC= 8-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 6.29333378635e-08 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- +E_KohnSham -15.2179751086 -207.0511734985 +E_KS(sigma->0) -15.2104340875 -206.9485726434 +E_Harris -15.2179754374 -207.0511779730 +E_band -3.9924679519 -54.3203132277 +E_one_elec -15.1084379120 -205.5608434825 +E_Hartree 8.2784245173 112.6337438987 +E_xc -4.1748487553 -56.8017313598 +E_Ewald -4.1980309165 -57.1171408446 +E_entropy(-TS) -0.0150820421 -0.2052017103 +E_descf 0.0000000000 0.0000000000 +E_exx 0.0000000000 0.0000000000 +E_Fermi -0.2952668311 -4.0173113329 +---------------------------------------------------------- + + charge density convergence is achieved + final etot is -207.05117350 eV + EFERMI = -4.0173113329 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (20005 pws) + 1 -11.3940 2.00000 + 2 -7.64170 2.00000 + 3 -4.08957 1.54741 + 4 -4.04497 1.22629 + 5 -4.04497 1.22629 + 6 -1.11642 0.00000 + 7 -1.11642 0.00000 + 8 3.17804 0.00000 + 9 4.06227 0.00000 + 10 5.18446 0.00000 + 11 6.94310 0.00000 + 12 6.94310 0.00000 + 13 8.35330 0.00000 + 14 8.58190 0.00000 + 15 8.58585 0.00000 + 16 8.73799 0.00000 + + correction force for each atom along direction 1 is 7.37303e-05 + correction force for each atom along direction 2 is 2.78766e-16 + correction force for each atom along direction 3 is -8.53040e-16 +TOTAL-FORCE (eV/Angstrom) +--------------------------------------------------------------------- +atom x y z +--------------------------------------------------------------------- + Si1 -0.0081647776 0.0000000000 0.0000000000 + Si2 0.0081647776 0.0000000000 0.0000000000 +--------------------------------------------------------------------- +---------------------------------------------------------------- +TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + -4.2035731352 0.0000000000 0.0000000000 + 0.0000000000 1.3563557575 -0.0000000000 + 0.0000000000 -0.0000000000 1.3563557575 +---------------------------------------------------------------- + + Relaxation is not converged yet! + + CARTESIAN COORDINATES ( UNIT = 15.0000 Bohr ). + atom x y z mag vx vy vz + tauc_Si1 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + tauc_Si2 0.284487422914 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + + + ------------------------------------------- + STEP OF RELAXATION : 4 + ------------------------------------------- + Find the file, try to read charge from file. + read in fermi energy = 0.00000000000 + first order charge density extrapolation ! + Find the file, try to read charge from file. + read in fermi energy = 0.00000000000 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 8.00 + longest nonlocal projector rcut (Bohr) = 5.01 + searching radius is (Bohr)) = 16.0 + searching radius unit is (Bohr)) = 15.0 + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 72, 72, 72 ] + big cell numbers in grid = [ 18, 18, 18 ] + meshcell numbers in big cell = [ 4, 4, 4 ] + extended fft grid = [ 10, 10, 10 ] + dimension of extened grid = [ 39, 39, 39 ] + UnitCellTotal = 27 + Atom number in sub-FFT-grid = 2 + Local orbitals number in sub-FFT-grid = 26 + lgd_last = 26 + lgd_now = 26 + allocate DM , the dimension is 26 + enter setAlltoallvParameter, nblk = 1 + pnum = 0 + prow = 0 + pcol = 0 + nRow_in_proc = 26 + nCol_in_proc = 26 +receiver_size is 676 ; receiver_size of each process is: +676 +sender_size is 676 ; sender_size of each process is: +676 + DONE : INIT SCF Time : 4.85934 (SEC) + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 1-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0210082427297 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2174740788 -207.0443566384 +E_Harris -15.2180946187 -207.0527995176 +E_Fermi -0.2959757638 -4.0269568577 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 4 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0520789344922 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2173696431 -207.0429357185 +E_Harris -15.2151105959 -207.0121998044 +E_Fermi -0.2944469394 -4.0061561343 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 4 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00255871214300 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179722670 -207.0511348371 +E_Harris -15.2285484249 -207.1950308480 +E_Fermi -0.2951521403 -4.0157508848 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 4 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00152147537902 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179745476 -207.0511658668 +E_Harris -15.2184115890 -207.0571121202 +E_Fermi -0.2951986723 -4.0163839857 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 4 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000884383077030 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179752767 -207.0511757864 +E_Harris -15.2176581335 -207.0468608322 +E_Fermi -0.2951950395 -4.0163345586 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 4 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000151906335795 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179755487 -207.0511794875 +E_Harris -15.2177962263 -207.0487396801 +E_Fermi -0.2951848624 -4.0161960916 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 4 ELEC= 7-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 4.86089191230e-06 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179755535 -207.0511795529 +E_Harris -15.2179991687 -207.0515008539 +E_Fermi -0.2951845354 -4.0161916430 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 4 ELEC= 8-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 5.88385975986e-06 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179755536 -207.0511795531 +E_Harris -15.2179802643 -207.0512436461 +E_Fermi -0.2951854218 -4.0162037027 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 4 ELEC= 9-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 4.52790187506e-07 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179755536 -207.0511795534 +E_Harris -15.2179745979 -207.0511665509 +E_Fermi -0.2951853579 -4.0162028332 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 4 ELEC= 10-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 9.13422382836e-09 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- +E_KohnSham -15.2179755536 -207.0511795530 +E_KS(sigma->0) -15.2104381464 -206.9486278673 +E_Harris -15.2179755357 -207.0511793098 +E_band -3.9918990782 -54.3125733044 +E_one_elec -15.1034264625 -205.4926592142 +E_Hartree 8.2760036522 112.6008063391 +E_xc -4.1745441849 -56.7975874668 +E_Ewald -4.2009337440 -57.1566358395 +E_entropy(-TS) -0.0150748144 -0.2051033715 +E_descf 0.0000000000 0.0000000000 +E_exx 0.0000000000 0.0000000000 +E_Fermi -0.2951853578 -4.0162028320 +---------------------------------------------------------- + + charge density convergence is achieved + final etot is -207.05117955 eV + EFERMI = -4.0162028320 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (20005 pws) + 1 -11.3912 2.00000 + 2 -7.64269 2.00000 + 3 -4.08882 1.54961 + 4 -4.04373 1.22520 + 5 -4.04373 1.22520 + 6 -1.11805 0.00000 + 7 -1.11805 0.00000 + 8 3.17367 0.00000 + 9 4.06245 0.00000 + 10 5.18458 0.00000 + 11 6.94536 0.00000 + 12 6.94536 0.00000 + 13 8.35317 0.00000 + 14 8.58357 0.00000 + 15 8.58751 0.00000 + 16 8.73590 0.00000 + + correction force for each atom along direction 1 is 7.39754e-05 + correction force for each atom along direction 2 is -1.43245e-15 + correction force for each atom along direction 3 is 1.88401e-15 +TOTAL-FORCE (eV/Angstrom) +--------------------------------------------------------------------- +atom x y z +--------------------------------------------------------------------- + Si1 -0.0001983233 0.0000000000 0.0000000000 + Si2 0.0001983233 0.0000000000 0.0000000000 +--------------------------------------------------------------------- +---------------------------------------------------------------- +TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + -4.2771700273 -0.0000000000 -0.0000000000 + -0.0000000000 1.3581284090 -0.0000000000 + -0.0000000000 -0.0000000000 1.3581284090 +---------------------------------------------------------------- + + Relaxation is converged! + + + -------------------------------------------- + !FINAL_ETOT_IS -207.0511795530416 eV + -------------------------------------------- + + +TIME STATISTICS +------------------------------------------------------------------------------------ + CLASS_NAME NAME TIME(Sec) CALLS AVG(Sec) PER(%) +------------------------------------------------------------------------------------ + total 5.87 15 0.39 100.00 +Driver reading 0.01 1 0.01 0.09 +Input Init 0.00 1 0.00 0.06 +Input_Conv Convert 0.00 1 0.00 0.00 +Driver driver_line 5.86 1 5.86 99.91 +UnitCell check_tau 0.00 1 0.00 0.00 +PW_Basis setuptransform 0.01 1 0.01 0.10 +PW_Basis distributeg 0.00 1 0.00 0.05 +mymath heapsort 0.02 3 0.01 0.28 +PW_Basis_K setuptransform 0.00 1 0.00 0.05 +PW_Basis_K distributeg 0.00 1 0.00 0.04 +PW_Basis setup_struc_factor 0.01 4 0.00 0.11 +ORB_control read_orb_first 0.06 1 0.06 1.02 +LCAO_Orbitals Read_Orbitals 0.06 1 0.06 1.01 +NOrbital_Lm extra_uniform 0.02 5 0.00 0.29 +Mathzone_Add1 SplineD2 0.00 5 0.00 0.00 +Mathzone_Add1 Cubic_Spline_Interpolation 0.00 5 0.00 0.00 +Mathzone_Add1 Uni_Deriv_Phi 0.02 5 0.00 0.27 +Sphbes Spherical_Bessel 0.01 1422 0.00 0.20 +ppcell_vl init_vloc 0.00 1 0.00 0.01 +Ions opt_ions 5.70 1 5.70 97.04 +ESolver_KS_LCAO Run 4.98 4 1.24 84.83 +ESolver_KS_LCAO beforescf 1.33 4 0.33 22.58 +ESolver_KS_LCAO beforesolver 0.24 4 0.06 4.06 +ESolver_KS_LCAO set_matrix_grid 0.23 4 0.06 4.00 +atom_arrange search 0.00 4 0.00 0.01 +Grid_Technique init 0.23 4 0.06 3.94 +Grid_BigCell grid_expansion_index 0.01 8 0.00 0.19 +Record_adj for_2d 0.00 4 0.00 0.01 +Grid_Driver Find_atom 0.00 56 0.00 0.00 +LCAO_Hamilt grid_prepare 0.00 4 0.00 0.00 +OverlapNew initialize_SR 0.00 4 0.00 0.00 +EkineticNew initialize_HR 0.00 4 0.00 0.00 +NonlocalNew initialize_HR 0.00 4 0.00 0.00 +Veff initialize_HR 0.00 4 0.00 0.00 +LOC Alltoall 0.00 4 0.00 0.04 +Charge set_rho_core 0.00 4 0.00 0.03 +Charge atomic_rho 0.07 8 0.01 1.20 +PW_Basis recip2real 0.21 55 0.00 3.59 +PW_Basis gathers_scatterp 0.02 55 0.00 0.41 +Potential init_pot 0.07 4 0.02 1.21 +Potential update_from_charge 0.62 43 0.01 10.55 +Potential cal_fixed_v 0.02 4 0.00 0.33 +PotLocal cal_fixed_v 0.02 4 0.00 0.31 +Potential cal_v_eff 0.60 43 0.01 10.22 +H_Hartree_pw v_hartree 0.46 43 0.01 7.81 +PW_Basis real2recip 0.22 59 0.00 3.81 +PW_Basis gatherp_scatters 0.01 59 0.00 0.14 +PotXC cal_v_eff 0.10 43 0.00 1.74 +XC_Functional v_xc 0.09 43 0.00 1.50 +H_Ewald_pw compute_ewald 0.05 4 0.01 0.80 +HSolverLCAO solve 1.35 39 0.03 23.04 +HamiltLCAO updateHk 0.58 39 0.01 9.82 +OperatorLCAO init 0.52 117 0.00 8.92 +OverlapNew calculate_SR 0.02 4 0.01 0.42 +OverlapNew contributeHk 0.00 4 0.00 0.00 +EkineticNew contributeHR 0.05 39 0.00 0.78 +EkineticNew calculate_HR 0.05 4 0.01 0.78 +NonlocalNew contributeHR 0.01 39 0.00 0.12 +NonlocalNew calculate_HR 0.01 4 0.00 0.12 +Veff contributeHR 3.05 20 0.15 51.89 +Gint_interface cal_gint 1.46 82 0.02 24.88 +Gint_interface cal_gint_vlocal 0.47 39 0.01 8.01 +Gint_Tools cal_psir_ylm 0.34 27456 0.00 5.84 +Gint_Gamma transfer_pvpR 0.00 39 0.00 0.01 +OperatorLCAO contributeHk 0.01 39 0.00 0.25 +HSolverLCAO hamiltSolvePsiK 0.05 39 0.00 0.93 +OperatorLCAO get_hs_pointers 0.00 43 0.00 0.00 +DiagoElpa elpa_solve 0.03 39 0.00 0.44 +ElecStateLCAO psiToRho 0.72 39 0.02 12.28 +ElecStateLCAO cal_dm_2d 0.00 39 0.00 0.03 +elecstate cal_dm 0.00 43 0.00 0.03 +psiMulPsiMpi pdgemm 0.00 43 0.00 0.01 +DensityMatrix cal_DMR 0.00 39 0.00 0.01 +Gint transfer_DMR 0.02 39 0.00 0.32 +Gint_interface cal_gint_rho 0.60 39 0.02 10.16 +Charge_Mixing get_drho 0.02 39 0.00 0.30 +Charge mix_rho 0.19 35 0.01 3.26 +Charge Broyden_mixing 0.04 35 0.00 0.73 +Force_Stress_LCAO getForceStress 0.70 4 0.17 11.91 +Forces cal_force_loc 0.05 4 0.01 0.91 +Forces cal_force_ew 0.04 4 0.01 0.64 +Forces cal_force_cc 0.00 4 0.00 0.00 +Forces cal_force_scc 0.02 4 0.01 0.35 +Stress_Func stress_loc 0.03 4 0.01 0.48 +Stress_Func stress_har 0.02 4 0.00 0.31 +Stress_Func stress_ewa 0.01 4 0.00 0.15 +Stress_Func stress_cc 0.00 4 0.00 0.00 +Stress_Func stress_gga 0.00 4 0.00 0.00 +Force_LCAO_gamma ftable_gamma 0.53 4 0.13 9.04 +Force_LCAO_gamma allocate_gamma 0.12 4 0.03 2.04 +LCAO_gen_fixedH b_NL_mu_new 0.01 4 0.00 0.12 +Force_LCAO_gamma cal_foverlap 0.00 4 0.00 0.01 +Force_LCAO_gamma cal_edm_2d 0.00 4 0.00 0.00 +Force_LCAO_gamma cal_ftvnl_dphi 0.00 4 0.00 0.00 +Force_LCAO_gamma cal_fvnl_dbeta_new 0.02 4 0.00 0.28 +Force_LCAO_gamma cal_fvl_dphi 0.39 4 0.10 6.71 +Gint_interface cal_gint_force 0.39 4 0.10 6.71 +Gint_Tools cal_dpsir_ylm 0.27 1408 0.00 4.58 +Gint_Tools cal_dpsirr_ylm 0.02 1408 0.00 0.32 +ModuleIO write_istate_info 0.00 1 0.00 0.05 +------------------------------------------------------------------------------------ + + NAME---------------|MEMORY(MB)-------- + total 34.46 + FFT::grid 11.39 + Chg::rho 2.848 + Chg::rho_save 2.848 + Chg::rho_core 2.848 + Pot::veff_fix 2.848 + Pot::veff 2.848 + SF::strucFac 2.460 + Chg::rhog 1.230 + Chg::rhog_save 1.230 + Chg::rhog_core 1.230 + ------------- < 1.0 MB has been ignored ---------------- + ---------------------------------------------------------- + + Start Time : Fri Oct 27 16:46:11 2023 + Finish Time : Fri Oct 27 16:46:17 2023 + Total Time : 0 h 0 mins 6 secs diff --git a/tests/abacus.relax/STRU.Si b/tests/abacus.relax/STRU.Si new file mode 100644 index 000000000..f2daf9b54 --- /dev/null +++ b/tests/abacus.relax/STRU.Si @@ -0,0 +1,24 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +Si 1.000 Si.pz-vbc.UPF #Element, Mass, Pseudopotential + +NUMERICAL_ORBITAL +./Si_lda_8.0au_50Ry_2s2p1d + +LATTICE_CONSTANT +15 #Lattice constant + +LATTICE_VECTORS +1.0 0.0 0.0 #Lattice vector 1 +0.0 1.0 0.0 #Lattice vector 2 +0.0 0.0 1.0 #Lattice vector 3 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +Si #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 0.00 0 0 0 #x,y,z, move_x, move_y, move_z +0.28 0.00 0.00 1 0 0 diff --git a/tests/abacus.relax/STRU.h2o b/tests/abacus.relax/STRU.h2o new file mode 100644 index 000000000..c1ae18bf0 --- /dev/null +++ b/tests/abacus.relax/STRU.h2o @@ -0,0 +1,29 @@ +ATOMIC_SPECIES +H 1.008 ../potential/H_ONCV_PBE-1.0.upf +O 15.9994 ../potential/O_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +../potential/H_gga_8au_100Ry_2s1p.orb +../potential/O_gga_7au_100Ry_2s2p1d.orb + + +LATTICE_CONSTANT +1 + +LATTICE_VECTORS +28 0 0 +0 28 0 +0 0 28 + +ATOMIC_POSITIONS +Cartesian + +H +0 +2 +-12.046787058887078 18.76558614676448 8.395247471328744 1 1 1 +-14.228868795885418 20.61549300274637 7.611989524516571 1 1 1 +O +0 +1 +-13.486789117423204 19.684192208418636 8.958321352749174 1 1 1 diff --git a/tests/abacus.relax/STRU.spin b/tests/abacus.relax/STRU.spin new file mode 100644 index 000000000..441b30d1a --- /dev/null +++ b/tests/abacus.relax/STRU.spin @@ -0,0 +1,21 @@ +ATOMIC_SPECIES +Fe 55.845 Fe.upf + +NUMERICAL_ORBITAL +Fe_gga_8au_100Ry_4s2p2d1f.orb + +LATTICE_CONSTANT +1.880277359 +LATTICE_VECTORS + 2.8274254848 0.0000000000 0.0000000000 #latvec1 + 0.0000000000 2.8274254848 0.0000000000 #latvec2 + 0.0000000000 0.0000000000 2.8274254848 #latvec3 + +ATOMIC_POSITIONS +Direct + +Fe #label +1 #magnetism +2 #number of atoms + 0.0000000000 0.0000000000 0.0000000000 mag 1.25 1.25 1.25 sc 1 1 1 + 0.500000000 0.500000000 0.500000000 mag 1.25 1.25 1.25 sc 1 1 1 diff --git a/tests/abacus.relax/coord.ref b/tests/abacus.relax/coord.ref new file mode 100644 index 000000000..9181ed3f6 --- /dev/null +++ b/tests/abacus.relax/coord.ref @@ -0,0 +1,15 @@ + 8.44207672911 9.93032053807 4.44257364171 + 7.28736880156 10.90924908856 4.02809138602 + 7.68006045610 10.41642593172 4.74053950781 + 8.50138385072 9.90992083083 4.35277256453 + 7.29595393729 10.93349606958 3.91696065138 + 7.61216819877 10.41257865801 4.94147131963 + 8.45115528363 9.92719781271 4.42882716487 + 7.28868298813 10.91296074297 4.01107982983 + 7.66966771502 10.41583700273 4.77129754083 + 8.44773529717 9.92837417603 4.43400560653 + 7.28818792030 10.91156252393 4.01748826104 + 7.67358276932 10.41605885845 4.75971066798 + 8.43836104396 9.93733356488 4.42446350709 + 7.30090825093 10.90177687947 4.01664115501 + 7.67023669189 10.41688511407 4.77009987344 diff --git a/tests/abacus.relax/force.ref b/tests/abacus.relax/force.ref new file mode 100644 index 000000000..1b68d00be --- /dev/null +++ b/tests/abacus.relax/force.ref @@ -0,0 +1,15 @@ + 0.40678204000 -0.13991970000 -0.61593726000 + 0.05888465000 0.16630779000 -0.76223540000 + -0.46566669000 -0.02638809000 1.37817266000 + -3.43125048000 1.80114652000 2.82460187000 + 0.90733216000 -1.89495640000 4.43921704000 + 2.52391832000 0.09380988000 -7.26381891000 + -0.74519674000 0.51685204000 0.05757714000 + 0.52845057000 -0.57175572000 0.56392399000 + 0.21674617000 0.05490368000 -0.62150113000 + -0.34425976000 0.29101536000 -0.19310908000 + 0.37384222000 -0.31991297000 0.09092313000 + -0.02958246000 0.02889761000 0.10218595000 + -0.18807867000 0.13569889000 -0.06941882000 + 0.14926844000 -0.14376688000 0.04694486000 + 0.03881023000 0.00806799000 0.02247396000 diff --git a/tests/abacus.relax/force.v341.ref b/tests/abacus.relax/force.v341.ref new file mode 100644 index 000000000..221d39228 --- /dev/null +++ b/tests/abacus.relax/force.v341.ref @@ -0,0 +1,8 @@ +-0.298984 0.000000 0.000000 +0.298984 0.000000 0.000000 +-0.169904 0.000000 0.000000 +0.169904 0.000000 0.000000 +-0.008165 0.000000 0.000000 +0.008165 0.000000 0.000000 +-0.000198 0.000000 0.000000 +0.000198 0.000000 0.000000 diff --git a/tests/abacus.relax/stress.ref b/tests/abacus.relax/stress.ref new file mode 100644 index 000000000..7ba6e6954 --- /dev/null +++ b/tests/abacus.relax/stress.ref @@ -0,0 +1,15 @@ + -2.15390400000 -0.33088300000 -0.07053600000 + -0.33088300000 -2.33872800000 -0.12801000000 + -0.07053600000 -0.12801000000 -1.97825600000 + -4.00921600000 0.90859300000 0.50326000000 + 0.90859300000 -3.39199100000 0.37292600000 + 0.50326000000 0.37292600000 -5.31785600000 + -2.67677100000 0.07044200000 -0.08095300000 + 0.07044200000 -2.67421900000 0.03737900000 + -0.08095300000 0.03737900000 -2.53171500000 + -2.49552900000 -0.06975900000 -0.08416300000 + -0.06975900000 -2.56102200000 -0.02026800000 + -0.08416300000 -0.02026800000 -2.32414700000 + -2.39246900000 -0.16054900000 -0.03279600000 + -0.16054900000 -2.48079800000 -0.05978300000 + -0.03279600000 -0.05978300000 -2.31595700000 diff --git a/tests/abacus.relax/stress.v341.ref b/tests/abacus.relax/stress.v341.ref new file mode 100644 index 000000000..40b6c5fe1 --- /dev/null +++ b/tests/abacus.relax/stress.v341.ref @@ -0,0 +1,12 @@ +-1.538424 0.000000 0.000000 +0.000000 1.287624 -0.000000 +0.000000 -0.000000 1.287624 +-2.711521 0.000000 0.000000 +0.000000 1.318939 -0.000000 +0.000000 -0.000000 1.318939 +-4.203573 0.000000 0.000000 +0.000000 1.356356 -0.000000 +0.000000 -0.000000 1.356356 +-4.277170 -0.000000 -0.000000 +-0.000000 1.358128 -0.000000 +-0.000000 -0.000000 1.358128 diff --git a/tests/abacus.relax/virial.ref b/tests/abacus.relax/virial.ref new file mode 100644 index 000000000..cb442e805 --- /dev/null +++ b/tests/abacus.relax/virial.ref @@ -0,0 +1,15 @@ + -4.37314061483 -0.67180240440 -0.14321151101 + -0.67180240440 -4.74839473061 -0.25990282302 + -0.14321151101 -0.25990282302 -4.01651682718 + -8.14004028185 1.84474561106 1.02178497548 + 1.84474561106 -6.88686849889 0.75716366046 + 1.02178497548 0.75716366046 -10.79701419257 + -5.43473431346 0.14302065978 -0.16436148138 + 0.14302065978 -5.42955290573 0.07589178675 + -0.16436148138 0.07589178675 -5.14022244802 + -5.06675284757 -0.14163394290 -0.17087884770 + -0.14163394290 -5.19972539337 -0.04115077273 + -0.17087884770 -0.04115077273 -4.71879045702 + -4.85750681257 -0.32596780199 -0.06658677434 + -0.32596780199 -5.03684402415 -0.12137934902 + -0.06658677434 -0.12137934902 -4.70216203642 diff --git a/tests/abacus.scf/C.orb b/tests/abacus.scf/C.orb new file mode 100644 index 000000000..e69de29bb diff --git a/tests/abacus.scf/C.upf b/tests/abacus.scf/C.upf new file mode 100644 index 000000000..e69de29bb diff --git a/tests/abacus.scf/H.orb b/tests/abacus.scf/H.orb new file mode 100644 index 000000000..e69de29bb diff --git a/tests/abacus.scf/H.upf b/tests/abacus.scf/H.upf new file mode 100644 index 000000000..e69de29bb diff --git a/tests/abacus.scf/INPUT.ch4-noforcestress b/tests/abacus.scf/INPUT.ch4-noforcestress new file mode 100644 index 000000000..66d4a4e4d --- /dev/null +++ b/tests/abacus.scf/INPUT.ch4-noforcestress @@ -0,0 +1,17 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix ch4-noForceStress +stru_file STRU.ch4 #the filename of file containing atom positions +kpoint_file KPT.ch4 #the name of file containing k points +pseudo_dir ./ +nbands 8 +#Parameters (Accuracy) +ecutwfc 100 +symmetry 1 +scf_nmax 50 +smearing_method gauss #type of smearing: gauss; fd; fixed; mp; mp2; mv +smearing_sigma 0.01 +mixing_type plain +mixing_beta 0.5 +cal_force 1 +cal_stress 1 diff --git a/tests/abacus.scf/INPUT.fail b/tests/abacus.scf/INPUT.fail new file mode 100644 index 000000000..a5e310709 --- /dev/null +++ b/tests/abacus.scf/INPUT.fail @@ -0,0 +1,17 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix ch4fail +stru_file STRU.ch4 #the filename of file containing atom positions +kpoint_file KPT.ch4 #the name of file containing k points +pseudo_dir ./ +nbands 8 +#Parameters (Accuracy) +ecutwfc 100 +symmetry 1 +scf_nmax 50 +smearing_method gauss #type of smearing: gauss; fd; fixed; mp; mp2; mv +smearing_sigma 0.01 +mixing_type plain +mixing_beta 0.5 +cal_force 1 +cal_stress 1 diff --git a/tests/abacus.scf/INPUT.ok b/tests/abacus.scf/INPUT.ok new file mode 100644 index 000000000..8395e029c --- /dev/null +++ b/tests/abacus.scf/INPUT.ok @@ -0,0 +1,17 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix ch4 +stru_file STRU.ch4 #the filename of file containing atom positions +kpoint_file KPT.ch4 #the name of file containing k points +pseudo_dir ./ +nbands 8 +#Parameters (Accuracy) +ecutwfc 100 +symmetry 1 +scf_nmax 50 +smearing_method gauss #type of smearing: gauss; fd; fixed; mp; mp2; mv +smearing_sigma 0.01 +mixing_type plain +mixing_beta 0.5 +cal_force 1 +cal_stress 1 diff --git a/tests/abacus.scf/OUT.ch4-noForceStress/running_scf.log b/tests/abacus.scf/OUT.ch4-noForceStress/running_scf.log new file mode 100644 index 000000000..c6183689f --- /dev/null +++ b/tests/abacus.scf/OUT.ch4-noForceStress/running_scf.log @@ -0,0 +1,559 @@ + + WELCOME TO ABACUS + + 'Atomic-orbital Based Ab-initio Computation at UStc' + + Website: http://abacus.ustc.edu.cn/ + + Version: Parallel, v2.1.0 + Processor Number is 1 + Start Time is Fri May 7 16:18:50 2021 + + ------------------------------------------------------------------------------------ + + READING GENERAL INFORMATION + global_out_dir = OUT.ch4/ + global_in_card = INPUT + pseudo_dir = ./ + pseudo_type = auto + DRANK = 1 + DSIZE = 1 + DCOLOR = 1 + GRANK = 1 + GSIZE = 1 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading atom information in unitcell: | + | From the input file and the structure file we know the number of | + | different elments in this unitcell, then we list the detail | + | information for each element, especially the zeta and polar atomic | + | orbital number for each element. The total atom number is counted. | + | We calculate the nearest atom distance for each atom and show the | + | Cartesian and Direct coordinates for each atom. We list the file | + | address for atomic orbitals. The volume and the lattice vectors | + | in real and reciprocal space is also shown. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + READING UNITCELL INFORMATION + ntype = 2 + atom label for species 1 = C + atom label for species 2 = H + lattice constant (Bohr) = 10 + lattice constant (Angstrom) = 5.29177 + + READING ATOM TYPE 1 + atom label = C + start magnetization = FALSE + L=0, number of zeta = 1 + L=1, number of zeta = 1 + L=2, number of zeta = 1 + number of atom for this type = 1 + + READING ATOM TYPE 2 + atom label = H + start magnetization = FALSE + L=0, number of zeta = 1 + L=1, number of zeta = 1 + L=2, number of zeta = 1 + number of atom for this type = 4 + + TOTAL ATOM NUMBER = 5 + + CARTESIAN COORDINATES ( UNIT = 10 Bohr ). + atom x y z mag + tauc_C1 0.981274803 0.861285385001 0.838442496 0 + tauc_H1 0.0235572019992 0.758025625 0.663513359999 0 + tauc_H2 0.78075702 0.889445934999 0.837363467999 0 + tauc_H3 0.0640916129996 0.0434389050006 0.840995502 0 + tauc_H4 0.0393212140007 0.756530859 0.00960920699981 0 + + + Volume (Bohr^3) = 1000 + Volume (A^3) = 148.184534296 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +1 +0 +0 + +0 +1 +0 + +0 +0 +1 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +1 +0 +0 + +0 +1 +0 + +0 -0 +1 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading pseudopotentials files: | + | The pseudopotential file is in UPF format. The 'NC' indicates that | + | the type of pseudopotential is 'norm conserving'. Functional of | + | exchange and correlation is decided by 4 given parameters in UPF | + | file. We also read in the 'core correction' if there exists. | + | Also we can read the valence electrons number and the maximal | + | angular momentum used in this pseudopotential. We also read in the | + | trail wave function, trail atomic density and local-pseudopotential| + | on logrithmic grid. The non-local pseudopotential projector is also| + | read in if there is any. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is C_ONCV_PBE-1.0.upf + pseudopotential type = NC + functional Ex = PBE + functional Ec = + functional GCEx = + functional GCEc = + nonlocal core correction = 0 + valence electrons = 4 + lmax = 1 + number of zeta = 0 + number of projectors = 4 + L of projector = 0 + L of projector = 0 + L of projector = 1 + L of projector = 1 + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is H_ONCV_PBE-1.0.upf + pseudopotential type = NC + functional Ex = PBE + functional Ec = + functional GCEx = + functional GCEc = + nonlocal core correction = 0 + valence electrons = 1 + lmax = 0 + number of zeta = 0 + number of projectors = 2 + L of projector = 0 + L of projector = 0 + initial pseudo atomic orbital number = 0 + NLOCAL = 45 + + SETUP THE ELECTRONS NUMBER + electron number of element C = 4 + total electron number of element C = 4 + electron number of element H = 1 + total electron number of element H = 4 + occupied bands = 4 + NBANDS = 8 + DONE : SETUP UNITCELL Time : 0.0506949424744 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +1 +0 +0 + +0 +1 +0 + +0 +0 +1 + right hand lattice = 1 + NORM_A = 1 + NORM_B = 1 + NORM_C = 1 + ALPHA (DEGREE) = 90 + BETA (DEGREE) = 90 + GAMMA (DEGREE) = 90 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + STANDARD LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +1 +0 +0 + +0 +1 +0 + +0 +0 +1 + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 4.35889894354 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 1 + SPACE GROUP OPERATIONS = 1 + POINT GROUP = C_1 + DONE : SYMMETRY Time : 0.103345155716 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup K-points | + | We setup the k-points according to input parameters. | + | The reduced k-points are set according to symmetry operations. | + | We treat the spin as another set of k-points. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP K-POINTS + nspin = 1 + Input type of k points = Monkhorst-Pack(Gamma) + nkstot = 1 + nkstot_ibz = 1 + IBZ DirectX DirectY DirectZ Weight ibz2bz + 1 0 0 0 1 0 + nkstot now = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 1 + + k-point number in this process = 1 + minimum distributed K point number = 1 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0 0 0 2 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 2 + DONE : INIT K-POINTS Time : 0.103604078293 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP THE PLANE WAVE BASIS + energy cutoff for wavefunc (unit:Ry) = 100 + [fft grid for wave functions] = 64, 64, 64 + [fft grid for charge/potential] = 64, 64, 64 + [fft grid division] = 1, 1, 1 + [big fft grid for charge/potential] = 64, 64, 64 + nbxx = 262144 + nrxx = 262144 + + SETUP PLANE WAVES FOR CHARGE/POTENTIAL + number of plane waves = 135043 + number of sticks = 3181 + + SETUP PLANE WAVES FOR WAVE FUNCTIONS + number of plane waves = 16879 + number of sticks = 793 + + PARALLEL PW FOR CHARGE/POTENTIAL + PROC COLUMNS(POT) PW + 1 3181 135043 + --------------- sum ------------------- + 1 3181 135043 + + PARALLEL PW FOR WAVE FUNCTIONS + PROC COLUMNS(W) PW + 1 793 16879 + --------------- sum ------------------- + 1 793 16879 + + SETUP COORDINATES OF PLANE WAVES + number of total plane waves = 135043 + + SETUP COORDINATES OF PLANE WAVES + number of |g| = 847 + max |g| = 1013 + min |g| = 0 + DONE : INIT PLANEWAVE Time : 0.294428110123 (SEC) + + npwx = 16879 + + SETUP NONLOCAL PSEUDOPOTENTIALS IN PLANE WAVE BASIS + C non-local projectors: + projector 1 L=0 + projector 2 L=0 + projector 3 L=1 + projector 4 L=1 + H non-local projectors: + projector 1 L=0 + projector 2 L=0 + TOTAL NUMBER OF NONLOCAL PROJECTORS = 16 + DONE : LOCAL POTENTIAL Time : 0.339339256287 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 0.352857112885 (SEC) + + start_pot = atomic + DONE : INIT POTENTIAL Time : 0.642299 (SEC) + + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.01 + max q = 1206 + + number of pseudo atomic orbitals for C is 0 + + number of pseudo atomic orbitals for H is 0 + DONE : INIT BASIS Time : 0.859031 (SEC) + + ------------------------------------------- + ------------------------------------------- + + PW ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- + K-point CG iter num Time(Sec) + 1 8.000000 1.417983 + + Density error is 0.705428908048 + Error Threshold = 0.010000000000 + + Energy Rydberg eV + E_KohnSham -16.017544057872 -217.929867153100 + E_Harris -16.408058532460 -223.243089158968 + E_Fermi -0.626082258799 -8.518286136372 + + PW ALGORITHM --------------- ION= 1 ELEC= 2-------------------------------- + K-point CG iter num Time(Sec) + 1 3.000000 0.623305 + + Density error is 0.037193130746 + Error Threshold = 0.008817861351 + + Energy Rydberg eV + E_KohnSham -16.144996950340 -219.663952717248 + E_Harris -16.158845333973 -219.852369642740 + E_Fermi -0.425221736464 -5.785438529359 + + PW ALGORITHM --------------- ION= 1 ELEC= 3-------------------------------- + K-point CG iter num Time(Sec) + 1 3.750000 0.765803 + + Density error is 0.008021287795 + Error Threshold = 0.000464914134 + + Energy Rydberg eV + E_KohnSham -16.143766641525 -219.647213507066 + E_Harris -16.146720471833 -219.687402430176 + E_Fermi -0.423547802407 -5.762663488108 + + PW ALGORITHM --------------- ION= 1 ELEC= 4-------------------------------- + K-point CG iter num Time(Sec) + 1 3.250000 0.691389 + + Density error is 0.001345350159 + Error Threshold = 0.000100266097 + + Energy Rydberg eV + E_KohnSham -16.143852570867 -219.648382635743 + E_Harris -16.144348491782 -219.655129985945 + E_Fermi -0.417940644498 -5.686374190966 + + PW ALGORITHM --------------- ION= 1 ELEC= 5-------------------------------- + K-point CG iter num Time(Sec) + 1 3.500000 0.724421 + + Density error is 0.000193438710 + Error Threshold = 0.000016816877 + + Energy Rydberg eV + E_KohnSham -16.143964486009 -219.649905319365 + E_Harris -16.144043239940 -219.650976821572 + E_Fermi -0.412189586104 -5.608127027270 + + PW ALGORITHM --------------- ION= 1 ELEC= 6-------------------------------- + K-point CG iter num Time(Sec) + 1 4.750000 0.929892 + + Density error is 0.000033144966 + Error Threshold = 0.000002417984 + + Energy Rydberg eV + E_KohnSham -16.143962062113 -219.649872340569 + E_Harris -16.143973121330 -219.650022808940 + E_Fermi -0.408955040431 -5.564118775681 + + PW ALGORITHM --------------- ION= 1 ELEC= 7-------------------------------- + K-point CG iter num Time(Sec) + 1 2.625000 0.571903 + + Density error is 0.000005013879 + Error Threshold = 0.000000414312 + + Energy Rydberg eV + E_KohnSham -16.143964909086 -219.649911075624 + E_Harris -16.143965842245 -219.649923771901 + E_Fermi -0.407628831587 -5.546074778663 + + PW ALGORITHM --------------- ION= 1 ELEC= 8-------------------------------- + K-point CG iter num Time(Sec) + 1 3.625000 0.729712 + + Density error is 0.000001011179 + Error Threshold = 0.000000062673 + + Energy Rydberg eV + E_KohnSham -16.143964999058 -219.649912299760 + E_Harris -16.143965129574 -219.649914075510 + E_Fermi -0.407392472263 -5.542858945081 + + PW ALGORITHM --------------- ION= 1 ELEC= 9-------------------------------- + K-point CG iter num Time(Sec) + 1 3.500000 0.698617 + + Density error is 0.000000165426 + Error Threshold = 0.000000012640 + + Energy Rydberg eV + E_KohnSham -16.143965114417 -219.649913869298 + E_Harris -16.143965110616 -219.649913817582 + E_Fermi -0.407267643914 -5.541160568271 + + PW ALGORITHM --------------- ION= 1 ELEC= 10-------------------------------- + K-point CG iter num Time(Sec) + 1 3.000000 0.629669 + + Density error is 0.000000034854 + Error Threshold = 0.000000002068 + + Energy Rydberg eV + E_KohnSham -16.143965129640 -219.649914076412 + E_Harris -16.143965128874 -219.649914065985 + E_Fermi -0.407195695883 -5.540181665084 + + PW ALGORITHM --------------- ION= 1 ELEC= 11-------------------------------- + K-point CG iter num Time(Sec) + 1 4.000000 0.813535 + + Density error is 0.000000008107 + Error Threshold = 0.000000000436 + + Energy Rydberg eV + E_KohnSham -16.143965128688 -219.649914063463 + E_Harris -16.143965130414 -219.649914086943 + E_Fermi -0.407157690601 -5.539664576698 + + PW ALGORITHM --------------- ION= 1 ELEC= 12-------------------------------- + K-point CG iter num Time(Sec) + 1 3.125000 0.674851 + + Density error is 0.000000001913 + Error Threshold = 0.000000000101 + + Energy Rydberg eV + E_KohnSham -16.143965127817 -219.649914051607 + E_Harris -16.143965128941 -219.649914066906 + E_Fermi -0.407141275858 -5.539441242659 + + PW ALGORITHM --------------- ION= 1 ELEC= 13-------------------------------- + K-point CG iter num Time(Sec) + 1 4.000000 0.804644 + + Density error is 0.000000000482 + Error Threshold = 0.000000000024 + + Energy Rydberg eV + E_KohnSham -16.143965127167 -219.649914042766 + E_Harris -16.143965127871 -219.649914052349 + E_band -5.963675568058 -81.139968748982 + E_one_elec -25.076858425354 -341.188162524121 + E_Hartree +13.701412040584 +186.417274397756 + E_xc -6.404563484424 -87.138556590897 + E_Ewald +1.636044742026 +22.259530674496 + E_demet -0.000000000000 -0.000000000000 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_Fermi -0.407135332076 -5.539360373357 + charge density convergence is achieved + final etot is -219.649914042766 eV + + STATE ENERGY(eV) AND OCCUPATIONS. 1/1 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (16879 pws) + [spin1_state] 1 -15.903159 2.000000 + [spin1_state] 2 -8.412500 2.000000 + [spin1_state] 3 -8.255893 2.000000 + [spin1_state] 4 -7.998432 2.000000 + [spin1_state] 5 -0.514947 0.000000 + [spin1_state] 6 2.727369 0.000000 + [spin1_state] 7 3.067094 0.000000 + [spin1_state] 8 4.824439 0.000000 + + + -------------------------------------------- + !FINAL_ETOT_IS -219.6499140427659142 eV + -------------------------------------------- + + + + + + + |CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%------- + A DC_Driv reading +0.104 1 +0.10 +0.59% + A DC_Driv divide_frag +0.19 1 +0.19 +1.09% + B PW_Basis gen_pw +0.19 1 +0.19 +1.09% + A DC_Driv solve_eachf +17.20 1 +17.20 +98.32% + B Run_Frag frag_pw_line +17.20 1 +17.20 +98.32% + X FFT FFT3D +9.69 1332 +0.01 +55.38% + E potential v_of_rho +3.20 14 +0.23 +18.27% + C wavefunc wfcinit +0.22 1 +0.22 +1.24% + G Hamilt_PW cinitcgg +2.31 14 +0.17 +13.20% + H Hamilt_PW h_psi +9.29 513 +0.02 +53.10% + I Hamilt_PW add_vuspsi +0.45 513 +0.00 +2.57% + C Ions opt_ions_pw +16.63 1 +16.63 +95.07% + D electrons self_consistent +14.90 1 +14.90 +85.15% + E electrons c_bands +10.25 13 +0.79 +58.60% + F Hamilt diago +10.08 13 +0.78 +57.59% + G Diago_CG diag +7.93 13 +0.61 +45.35% + E Charge mix_rho +0.35 13 +0.03 +1.98% + ---------------------------------------------------------------------------------------- + + CLASS_NAME---------|NAME---------------|MEMORY(MB)-------- + +29.4953 + PW_Basis struc_fac +4.1212 + Use_FFT porter +4.0000 + wavefunc evc +2.0604 + Charge rho +2.0000 + Charge rho_save +2.0000 + Charge rho_core +2.0000 + potential vltot +2.0000 + potential vr +2.0000 + potential vrs +2.0000 + potential vrs1 +2.0000 + potential vnew +2.0000 + Charge rhog +1.0303 + Charge rhog_save +1.0303 + Charge rhog_core +1.0303 + ---------------------------------------------------------- + + Start Time : Fri May 7 16:18:50 2021 + Finish Time : Fri May 7 16:19:08 2021 + Total Time : +0 h +0 mins +18 secs diff --git a/tests/abacus.scf/OUT.ch4/running_scf.log b/tests/abacus.scf/OUT.ch4/running_scf.log new file mode 100644 index 000000000..8ae02e6bd --- /dev/null +++ b/tests/abacus.scf/OUT.ch4/running_scf.log @@ -0,0 +1,599 @@ + + WELCOME TO ABACUS + + 'Atomic-orbital Based Ab-initio Computation at UStc' + + Website: http://abacus.ustc.edu.cn/ + + Version: Parallel, v2.1.0 + Processor Number is 1 + Start Time is Fri May 7 16:18:50 2021 + + ------------------------------------------------------------------------------------ + + READING GENERAL INFORMATION + global_out_dir = OUT.ch4/ + global_in_card = INPUT + pseudo_dir = ./ + pseudo_type = auto + DRANK = 1 + DSIZE = 1 + DCOLOR = 1 + GRANK = 1 + GSIZE = 1 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading atom information in unitcell: | + | From the input file and the structure file we know the number of | + | different elments in this unitcell, then we list the detail | + | information for each element, especially the zeta and polar atomic | + | orbital number for each element. The total atom number is counted. | + | We calculate the nearest atom distance for each atom and show the | + | Cartesian and Direct coordinates for each atom. We list the file | + | address for atomic orbitals. The volume and the lattice vectors | + | in real and reciprocal space is also shown. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + READING UNITCELL INFORMATION + ntype = 2 + atom label for species 1 = C + atom label for species 2 = H + lattice constant (Bohr) = 10 + lattice constant (Angstrom) = 5.29177 + + READING ATOM TYPE 1 + atom label = C + start magnetization = FALSE + L=0, number of zeta = 1 + L=1, number of zeta = 1 + L=2, number of zeta = 1 + number of atom for this type = 1 + + READING ATOM TYPE 2 + atom label = H + start magnetization = FALSE + L=0, number of zeta = 1 + L=1, number of zeta = 1 + L=2, number of zeta = 1 + number of atom for this type = 4 + + TOTAL ATOM NUMBER = 5 + + CARTESIAN COORDINATES ( UNIT = 10 Bohr ). + atom x y z mag + tauc_C1 0.981274803 0.861285385001 0.838442496 0 + tauc_H1 0.0235572019992 0.758025625 0.663513359999 0 + tauc_H2 0.78075702 0.889445934999 0.837363467999 0 + tauc_H3 0.0640916129996 0.0434389050006 0.840995502 0 + tauc_H4 0.0393212140007 0.756530859 0.00960920699981 0 + + + Volume (Bohr^3) = 1000 + Volume (A^3) = 148.184534296 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +1 +0 +0 + +0 +1 +0 + +0 +0 +1 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +1 +0 +0 + +0 +1 +0 + +0 -0 +1 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading pseudopotentials files: | + | The pseudopotential file is in UPF format. The 'NC' indicates that | + | the type of pseudopotential is 'norm conserving'. Functional of | + | exchange and correlation is decided by 4 given parameters in UPF | + | file. We also read in the 'core correction' if there exists. | + | Also we can read the valence electrons number and the maximal | + | angular momentum used in this pseudopotential. We also read in the | + | trail wave function, trail atomic density and local-pseudopotential| + | on logrithmic grid. The non-local pseudopotential projector is also| + | read in if there is any. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is C_ONCV_PBE-1.0.upf + pseudopotential type = NC + functional Ex = PBE + functional Ec = + functional GCEx = + functional GCEc = + nonlocal core correction = 0 + valence electrons = 4 + lmax = 1 + number of zeta = 0 + number of projectors = 4 + L of projector = 0 + L of projector = 0 + L of projector = 1 + L of projector = 1 + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is H_ONCV_PBE-1.0.upf + pseudopotential type = NC + functional Ex = PBE + functional Ec = + functional GCEx = + functional GCEc = + nonlocal core correction = 0 + valence electrons = 1 + lmax = 0 + number of zeta = 0 + number of projectors = 2 + L of projector = 0 + L of projector = 0 + initial pseudo atomic orbital number = 0 + NLOCAL = 45 + + SETUP THE ELECTRONS NUMBER + electron number of element C = 4 + total electron number of element C = 4 + electron number of element H = 1 + total electron number of element H = 4 + occupied bands = 4 + NBANDS = 8 + DONE : SETUP UNITCELL Time : 0.0506949424744 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +1 +0 +0 + +0 +1 +0 + +0 +0 +1 + right hand lattice = 1 + NORM_A = 1 + NORM_B = 1 + NORM_C = 1 + ALPHA (DEGREE) = 90 + BETA (DEGREE) = 90 + GAMMA (DEGREE) = 90 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + STANDARD LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +1 +0 +0 + +0 +1 +0 + +0 +0 +1 + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 4.35889894354 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 1 + SPACE GROUP OPERATIONS = 1 + POINT GROUP = C_1 + DONE : SYMMETRY Time : 0.103345155716 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup K-points | + | We setup the k-points according to input parameters. | + | The reduced k-points are set according to symmetry operations. | + | We treat the spin as another set of k-points. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP K-POINTS + nspin = 1 + Input type of k points = Monkhorst-Pack(Gamma) + nkstot = 1 + nkstot_ibz = 1 + IBZ DirectX DirectY DirectZ Weight ibz2bz + 1 0 0 0 1 0 + nkstot now = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 1 + + k-point number in this process = 1 + minimum distributed K point number = 1 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0 0 0 2 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 2 + DONE : INIT K-POINTS Time : 0.103604078293 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP THE PLANE WAVE BASIS + energy cutoff for wavefunc (unit:Ry) = 100 + [fft grid for wave functions] = 64, 64, 64 + [fft grid for charge/potential] = 64, 64, 64 + [fft grid division] = 1, 1, 1 + [big fft grid for charge/potential] = 64, 64, 64 + nbxx = 262144 + nrxx = 262144 + + SETUP PLANE WAVES FOR CHARGE/POTENTIAL + number of plane waves = 135043 + number of sticks = 3181 + + SETUP PLANE WAVES FOR WAVE FUNCTIONS + number of plane waves = 16879 + number of sticks = 793 + + PARALLEL PW FOR CHARGE/POTENTIAL + PROC COLUMNS(POT) PW + 1 3181 135043 + --------------- sum ------------------- + 1 3181 135043 + + PARALLEL PW FOR WAVE FUNCTIONS + PROC COLUMNS(W) PW + 1 793 16879 + --------------- sum ------------------- + 1 793 16879 + + SETUP COORDINATES OF PLANE WAVES + number of total plane waves = 135043 + + SETUP COORDINATES OF PLANE WAVES + number of |g| = 847 + max |g| = 1013 + min |g| = 0 + DONE : INIT PLANEWAVE Time : 0.294428110123 (SEC) + + npwx = 16879 + + SETUP NONLOCAL PSEUDOPOTENTIALS IN PLANE WAVE BASIS + C non-local projectors: + projector 1 L=0 + projector 2 L=0 + projector 3 L=1 + projector 4 L=1 + H non-local projectors: + projector 1 L=0 + projector 2 L=0 + TOTAL NUMBER OF NONLOCAL PROJECTORS = 16 + DONE : LOCAL POTENTIAL Time : 0.339339256287 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 0.352857112885 (SEC) + + start_pot = atomic + DONE : INIT POTENTIAL Time : 0.642299 (SEC) + + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.01 + max q = 1206 + + number of pseudo atomic orbitals for C is 0 + + number of pseudo atomic orbitals for H is 0 + DONE : INIT BASIS Time : 0.859031 (SEC) + + ------------------------------------------- + ------------------------------------------- + + PW ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- + K-point CG iter num Time(Sec) + 1 8.000000 1.417983 + + Density error is 0.705428908048 + Error Threshold = 0.010000000000 + + Energy Rydberg eV + E_KohnSham -16.017544057872 -217.929867153100 + E_Harris -16.408058532460 -223.243089158968 + E_Fermi -0.626082258799 -8.518286136372 + + PW ALGORITHM --------------- ION= 1 ELEC= 2-------------------------------- + K-point CG iter num Time(Sec) + 1 3.000000 0.623305 + + Density error is 0.037193130746 + Error Threshold = 0.008817861351 + + Energy Rydberg eV + E_KohnSham -16.144996950340 -219.663952717248 + E_Harris -16.158845333973 -219.852369642740 + E_Fermi -0.425221736464 -5.785438529359 + + PW ALGORITHM --------------- ION= 1 ELEC= 3-------------------------------- + K-point CG iter num Time(Sec) + 1 3.750000 0.765803 + + Density error is 0.008021287795 + Error Threshold = 0.000464914134 + + Energy Rydberg eV + E_KohnSham -16.143766641525 -219.647213507066 + E_Harris -16.146720471833 -219.687402430176 + E_Fermi -0.423547802407 -5.762663488108 + + PW ALGORITHM --------------- ION= 1 ELEC= 4-------------------------------- + K-point CG iter num Time(Sec) + 1 3.250000 0.691389 + + Density error is 0.001345350159 + Error Threshold = 0.000100266097 + + Energy Rydberg eV + E_KohnSham -16.143852570867 -219.648382635743 + E_Harris -16.144348491782 -219.655129985945 + E_Fermi -0.417940644498 -5.686374190966 + + PW ALGORITHM --------------- ION= 1 ELEC= 5-------------------------------- + K-point CG iter num Time(Sec) + 1 3.500000 0.724421 + + Density error is 0.000193438710 + Error Threshold = 0.000016816877 + + Energy Rydberg eV + E_KohnSham -16.143964486009 -219.649905319365 + E_Harris -16.144043239940 -219.650976821572 + E_Fermi -0.412189586104 -5.608127027270 + + PW ALGORITHM --------------- ION= 1 ELEC= 6-------------------------------- + K-point CG iter num Time(Sec) + 1 4.750000 0.929892 + + Density error is 0.000033144966 + Error Threshold = 0.000002417984 + + Energy Rydberg eV + E_KohnSham -16.143962062113 -219.649872340569 + E_Harris -16.143973121330 -219.650022808940 + E_Fermi -0.408955040431 -5.564118775681 + + PW ALGORITHM --------------- ION= 1 ELEC= 7-------------------------------- + K-point CG iter num Time(Sec) + 1 2.625000 0.571903 + + Density error is 0.000005013879 + Error Threshold = 0.000000414312 + + Energy Rydberg eV + E_KohnSham -16.143964909086 -219.649911075624 + E_Harris -16.143965842245 -219.649923771901 + E_Fermi -0.407628831587 -5.546074778663 + + PW ALGORITHM --------------- ION= 1 ELEC= 8-------------------------------- + K-point CG iter num Time(Sec) + 1 3.625000 0.729712 + + Density error is 0.000001011179 + Error Threshold = 0.000000062673 + + Energy Rydberg eV + E_KohnSham -16.143964999058 -219.649912299760 + E_Harris -16.143965129574 -219.649914075510 + E_Fermi -0.407392472263 -5.542858945081 + + PW ALGORITHM --------------- ION= 1 ELEC= 9-------------------------------- + K-point CG iter num Time(Sec) + 1 3.500000 0.698617 + + Density error is 0.000000165426 + Error Threshold = 0.000000012640 + + Energy Rydberg eV + E_KohnSham -16.143965114417 -219.649913869298 + E_Harris -16.143965110616 -219.649913817582 + E_Fermi -0.407267643914 -5.541160568271 + + PW ALGORITHM --------------- ION= 1 ELEC= 10-------------------------------- + K-point CG iter num Time(Sec) + 1 3.000000 0.629669 + + Density error is 0.000000034854 + Error Threshold = 0.000000002068 + + Energy Rydberg eV + E_KohnSham -16.143965129640 -219.649914076412 + E_Harris -16.143965128874 -219.649914065985 + E_Fermi -0.407195695883 -5.540181665084 + + PW ALGORITHM --------------- ION= 1 ELEC= 11-------------------------------- + K-point CG iter num Time(Sec) + 1 4.000000 0.813535 + + Density error is 0.000000008107 + Error Threshold = 0.000000000436 + + Energy Rydberg eV + E_KohnSham -16.143965128688 -219.649914063463 + E_Harris -16.143965130414 -219.649914086943 + E_Fermi -0.407157690601 -5.539664576698 + + PW ALGORITHM --------------- ION= 1 ELEC= 12-------------------------------- + K-point CG iter num Time(Sec) + 1 3.125000 0.674851 + + Density error is 0.000000001913 + Error Threshold = 0.000000000101 + + Energy Rydberg eV + E_KohnSham -16.143965127817 -219.649914051607 + E_Harris -16.143965128941 -219.649914066906 + E_Fermi -0.407141275858 -5.539441242659 + + PW ALGORITHM --------------- ION= 1 ELEC= 13-------------------------------- + K-point CG iter num Time(Sec) + 1 4.000000 0.804644 + + Density error is 0.000000000482 + Error Threshold = 0.000000000024 + + Energy Rydberg eV + E_KohnSham -16.143965127167 -219.649914042766 + E_Harris -16.143965127871 -219.649914052349 + E_band -5.963675568058 -81.139968748982 + E_one_elec -25.076858425354 -341.188162524121 + E_Hartree +13.701412040584 +186.417274397756 + E_xc -6.404563484424 -87.138556590897 + E_Ewald +1.636044742026 +22.259530674496 + E_demet -0.000000000000 -0.000000000000 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_Fermi -0.407135332076 -5.539360373357 + charge density convergence is achieved + final etot is -219.649914042766 eV + + STATE ENERGY(eV) AND OCCUPATIONS. 1/1 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (16879 pws) + [spin1_state] 1 -15.903159 2.000000 + [spin1_state] 2 -8.412500 2.000000 + [spin1_state] 3 -8.255893 2.000000 + [spin1_state] 4 -7.998432 2.000000 + [spin1_state] 5 -0.514947 0.000000 + [spin1_state] 6 2.727369 0.000000 + [spin1_state] 7 3.067094 0.000000 + [spin1_state] 8 4.824439 0.000000 + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (Ry/Bohr) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + C1 -0.006028 -0.043357 +0.003245 + H1 +0.011378 +0.004647 +0.013137 + H2 -0.026755 -0.000770 +0.009545 + H3 +0.027622 +0.034562 -0.005390 + H4 -0.006217 +0.004919 -0.020537 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + C1 -0.154995 -1.114764 +0.083421 + H1 +0.292544 +0.119474 +0.337774 + H2 -0.687903 -0.019808 +0.245423 + H3 +0.710191 +0.888630 -0.138594 + H4 -0.159837 +0.126468 -0.528024 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +17.95102076 +5.24181029 -4.35918400 + +5.24181029 +13.26034469 +0.17341933 + -4.35918400 +0.17341933 -1.90016343 + + + -------------------------------------------- + !FINAL_ETOT_IS -219.6499140427659142 eV + -------------------------------------------- + + + + + + + |CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%------- + A DC_Driv reading +0.104 1 +0.10 +0.59% + A DC_Driv divide_frag +0.19 1 +0.19 +1.09% + B PW_Basis gen_pw +0.19 1 +0.19 +1.09% + A DC_Driv solve_eachf +17.20 1 +17.20 +98.32% + B Run_Frag frag_pw_line +17.20 1 +17.20 +98.32% + X FFT FFT3D +9.69 1332 +0.01 +55.38% + E potential v_of_rho +3.20 14 +0.23 +18.27% + C wavefunc wfcinit +0.22 1 +0.22 +1.24% + G Hamilt_PW cinitcgg +2.31 14 +0.17 +13.20% + H Hamilt_PW h_psi +9.29 513 +0.02 +53.10% + I Hamilt_PW add_vuspsi +0.45 513 +0.00 +2.57% + C Ions opt_ions_pw +16.63 1 +16.63 +95.07% + D electrons self_consistent +14.90 1 +14.90 +85.15% + E electrons c_bands +10.25 13 +0.79 +58.60% + F Hamilt diago +10.08 13 +0.78 +57.59% + G Diago_CG diag +7.93 13 +0.61 +45.35% + E Charge mix_rho +0.35 13 +0.03 +1.98% + ---------------------------------------------------------------------------------------- + + CLASS_NAME---------|NAME---------------|MEMORY(MB)-------- + +29.4953 + PW_Basis struc_fac +4.1212 + Use_FFT porter +4.0000 + wavefunc evc +2.0604 + Charge rho +2.0000 + Charge rho_save +2.0000 + Charge rho_core +2.0000 + potential vltot +2.0000 + potential vr +2.0000 + potential vrs +2.0000 + potential vrs1 +2.0000 + potential vnew +2.0000 + Charge rhog +1.0303 + Charge rhog_save +1.0303 + Charge rhog_core +1.0303 + ---------------------------------------------------------- + + Start Time : Fri May 7 16:18:50 2021 + Finish Time : Fri May 7 16:19:08 2021 + Total Time : +0 h +0 mins +18 secs diff --git a/tests/abacus.scf/OUT.ch4fail/running_scf.log b/tests/abacus.scf/OUT.ch4fail/running_scf.log new file mode 100644 index 000000000..745ca3b2a --- /dev/null +++ b/tests/abacus.scf/OUT.ch4fail/running_scf.log @@ -0,0 +1,598 @@ + + WELCOME TO ABACUS + + 'Atomic-orbital Based Ab-initio Computation at UStc' + + Website: http://abacus.ustc.edu.cn/ + + Version: Parallel, v2.1.0 + Processor Number is 1 + Start Time is Fri May 7 16:18:50 2021 + + ------------------------------------------------------------------------------------ + + READING GENERAL INFORMATION + global_out_dir = OUT.ch4/ + global_in_card = INPUT + pseudo_dir = ./ + pseudo_type = auto + DRANK = 1 + DSIZE = 1 + DCOLOR = 1 + GRANK = 1 + GSIZE = 1 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading atom information in unitcell: | + | From the input file and the structure file we know the number of | + | different elments in this unitcell, then we list the detail | + | information for each element, especially the zeta and polar atomic | + | orbital number for each element. The total atom number is counted. | + | We calculate the nearest atom distance for each atom and show the | + | Cartesian and Direct coordinates for each atom. We list the file | + | address for atomic orbitals. The volume and the lattice vectors | + | in real and reciprocal space is also shown. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + READING UNITCELL INFORMATION + ntype = 2 + atom label for species 1 = C + atom label for species 2 = H + lattice constant (Bohr) = 10 + lattice constant (Angstrom) = 5.29177 + + READING ATOM TYPE 1 + atom label = C + start magnetization = FALSE + L=0, number of zeta = 1 + L=1, number of zeta = 1 + L=2, number of zeta = 1 + number of atom for this type = 1 + + READING ATOM TYPE 2 + atom label = H + start magnetization = FALSE + L=0, number of zeta = 1 + L=1, number of zeta = 1 + L=2, number of zeta = 1 + number of atom for this type = 4 + + TOTAL ATOM NUMBER = 5 + + CARTESIAN COORDINATES ( UNIT = 10 Bohr ). + atom x y z mag + tauc_C1 0.981274803 0.861285385001 0.838442496 0 + tauc_H1 0.0235572019992 0.758025625 0.663513359999 0 + tauc_H2 0.78075702 0.889445934999 0.837363467999 0 + tauc_H3 0.0640916129996 0.0434389050006 0.840995502 0 + tauc_H4 0.0393212140007 0.756530859 0.00960920699981 0 + + + Volume (Bohr^3) = 1000 + Volume (A^3) = 148.184534296 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +1 +0 +0 + +0 +1 +0 + +0 +0 +1 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +1 +0 +0 + +0 +1 +0 + +0 -0 +1 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading pseudopotentials files: | + | The pseudopotential file is in UPF format. The 'NC' indicates that | + | the type of pseudopotential is 'norm conserving'. Functional of | + | exchange and correlation is decided by 4 given parameters in UPF | + | file. We also read in the 'core correction' if there exists. | + | Also we can read the valence electrons number and the maximal | + | angular momentum used in this pseudopotential. We also read in the | + | trail wave function, trail atomic density and local-pseudopotential| + | on logrithmic grid. The non-local pseudopotential projector is also| + | read in if there is any. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is C_ONCV_PBE-1.0.upf + pseudopotential type = NC + functional Ex = PBE + functional Ec = + functional GCEx = + functional GCEc = + nonlocal core correction = 0 + valence electrons = 4 + lmax = 1 + number of zeta = 0 + number of projectors = 4 + L of projector = 0 + L of projector = 0 + L of projector = 1 + L of projector = 1 + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is H_ONCV_PBE-1.0.upf + pseudopotential type = NC + functional Ex = PBE + functional Ec = + functional GCEx = + functional GCEc = + nonlocal core correction = 0 + valence electrons = 1 + lmax = 0 + number of zeta = 0 + number of projectors = 2 + L of projector = 0 + L of projector = 0 + initial pseudo atomic orbital number = 0 + NLOCAL = 45 + + SETUP THE ELECTRONS NUMBER + electron number of element C = 4 + total electron number of element C = 4 + electron number of element H = 1 + total electron number of element H = 4 + occupied bands = 4 + NBANDS = 8 + DONE : SETUP UNITCELL Time : 0.0506949424744 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +1 +0 +0 + +0 +1 +0 + +0 +0 +1 + right hand lattice = 1 + NORM_A = 1 + NORM_B = 1 + NORM_C = 1 + ALPHA (DEGREE) = 90 + BETA (DEGREE) = 90 + GAMMA (DEGREE) = 90 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + STANDARD LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +1 +0 +0 + +0 +1 +0 + +0 +0 +1 + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 4.35889894354 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 1 + SPACE GROUP OPERATIONS = 1 + POINT GROUP = C_1 + DONE : SYMMETRY Time : 0.103345155716 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup K-points | + | We setup the k-points according to input parameters. | + | The reduced k-points are set according to symmetry operations. | + | We treat the spin as another set of k-points. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP K-POINTS + nspin = 1 + Input type of k points = Monkhorst-Pack(Gamma) + nkstot = 1 + nkstot_ibz = 1 + IBZ DirectX DirectY DirectZ Weight ibz2bz + 1 0 0 0 1 0 + nkstot now = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 1 + + k-point number in this process = 1 + minimum distributed K point number = 1 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0 0 0 2 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 2 + DONE : INIT K-POINTS Time : 0.103604078293 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP THE PLANE WAVE BASIS + energy cutoff for wavefunc (unit:Ry) = 100 + [fft grid for wave functions] = 64, 64, 64 + [fft grid for charge/potential] = 64, 64, 64 + [fft grid division] = 1, 1, 1 + [big fft grid for charge/potential] = 64, 64, 64 + nbxx = 262144 + nrxx = 262144 + + SETUP PLANE WAVES FOR CHARGE/POTENTIAL + number of plane waves = 135043 + number of sticks = 3181 + + SETUP PLANE WAVES FOR WAVE FUNCTIONS + number of plane waves = 16879 + number of sticks = 793 + + PARALLEL PW FOR CHARGE/POTENTIAL + PROC COLUMNS(POT) PW + 1 3181 135043 + --------------- sum ------------------- + 1 3181 135043 + + PARALLEL PW FOR WAVE FUNCTIONS + PROC COLUMNS(W) PW + 1 793 16879 + --------------- sum ------------------- + 1 793 16879 + + SETUP COORDINATES OF PLANE WAVES + number of total plane waves = 135043 + + SETUP COORDINATES OF PLANE WAVES + number of |g| = 847 + max |g| = 1013 + min |g| = 0 + DONE : INIT PLANEWAVE Time : 0.294428110123 (SEC) + + npwx = 16879 + + SETUP NONLOCAL PSEUDOPOTENTIALS IN PLANE WAVE BASIS + C non-local projectors: + projector 1 L=0 + projector 2 L=0 + projector 3 L=1 + projector 4 L=1 + H non-local projectors: + projector 1 L=0 + projector 2 L=0 + TOTAL NUMBER OF NONLOCAL PROJECTORS = 16 + DONE : LOCAL POTENTIAL Time : 0.339339256287 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 0.352857112885 (SEC) + + start_pot = atomic + DONE : INIT POTENTIAL Time : 0.642299 (SEC) + + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.01 + max q = 1206 + + number of pseudo atomic orbitals for C is 0 + + number of pseudo atomic orbitals for H is 0 + DONE : INIT BASIS Time : 0.859031 (SEC) + + ------------------------------------------- + ------------------------------------------- + + PW ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- + K-point CG iter num Time(Sec) + 1 8.000000 1.417983 + + Density error is 0.705428908048 + Error Threshold = 0.010000000000 + + Energy Rydberg eV + E_KohnSham -16.017544057872 -217.929867153100 + E_Harris -16.408058532460 -223.243089158968 + E_Fermi -0.626082258799 -8.518286136372 + + PW ALGORITHM --------------- ION= 1 ELEC= 2-------------------------------- + K-point CG iter num Time(Sec) + 1 3.000000 0.623305 + + Density error is 0.037193130746 + Error Threshold = 0.008817861351 + + Energy Rydberg eV + E_KohnSham -16.144996950340 -219.663952717248 + E_Harris -16.158845333973 -219.852369642740 + E_Fermi -0.425221736464 -5.785438529359 + + PW ALGORITHM --------------- ION= 1 ELEC= 3-------------------------------- + K-point CG iter num Time(Sec) + 1 3.750000 0.765803 + + Density error is 0.008021287795 + Error Threshold = 0.000464914134 + + Energy Rydberg eV + E_KohnSham -16.143766641525 -219.647213507066 + E_Harris -16.146720471833 -219.687402430176 + E_Fermi -0.423547802407 -5.762663488108 + + PW ALGORITHM --------------- ION= 1 ELEC= 4-------------------------------- + K-point CG iter num Time(Sec) + 1 3.250000 0.691389 + + Density error is 0.001345350159 + Error Threshold = 0.000100266097 + + Energy Rydberg eV + E_KohnSham -16.143852570867 -219.648382635743 + E_Harris -16.144348491782 -219.655129985945 + E_Fermi -0.417940644498 -5.686374190966 + + PW ALGORITHM --------------- ION= 1 ELEC= 5-------------------------------- + K-point CG iter num Time(Sec) + 1 3.500000 0.724421 + + Density error is 0.000193438710 + Error Threshold = 0.000016816877 + + Energy Rydberg eV + E_KohnSham -16.143964486009 -219.649905319365 + E_Harris -16.144043239940 -219.650976821572 + E_Fermi -0.412189586104 -5.608127027270 + + PW ALGORITHM --------------- ION= 1 ELEC= 6-------------------------------- + K-point CG iter num Time(Sec) + 1 4.750000 0.929892 + + Density error is 0.000033144966 + Error Threshold = 0.000002417984 + + Energy Rydberg eV + E_KohnSham -16.143962062113 -219.649872340569 + E_Harris -16.143973121330 -219.650022808940 + E_Fermi -0.408955040431 -5.564118775681 + + PW ALGORITHM --------------- ION= 1 ELEC= 7-------------------------------- + K-point CG iter num Time(Sec) + 1 2.625000 0.571903 + + Density error is 0.000005013879 + Error Threshold = 0.000000414312 + + Energy Rydberg eV + E_KohnSham -16.143964909086 -219.649911075624 + E_Harris -16.143965842245 -219.649923771901 + E_Fermi -0.407628831587 -5.546074778663 + + PW ALGORITHM --------------- ION= 1 ELEC= 8-------------------------------- + K-point CG iter num Time(Sec) + 1 3.625000 0.729712 + + Density error is 0.000001011179 + Error Threshold = 0.000000062673 + + Energy Rydberg eV + E_KohnSham -16.143964999058 -219.649912299760 + E_Harris -16.143965129574 -219.649914075510 + E_Fermi -0.407392472263 -5.542858945081 + + PW ALGORITHM --------------- ION= 1 ELEC= 9-------------------------------- + K-point CG iter num Time(Sec) + 1 3.500000 0.698617 + + Density error is 0.000000165426 + Error Threshold = 0.000000012640 + + Energy Rydberg eV + E_KohnSham -16.143965114417 -219.649913869298 + E_Harris -16.143965110616 -219.649913817582 + E_Fermi -0.407267643914 -5.541160568271 + + PW ALGORITHM --------------- ION= 1 ELEC= 10-------------------------------- + K-point CG iter num Time(Sec) + 1 3.000000 0.629669 + + Density error is 0.000000034854 + Error Threshold = 0.000000002068 + + Energy Rydberg eV + E_KohnSham -16.143965129640 -219.649914076412 + E_Harris -16.143965128874 -219.649914065985 + E_Fermi -0.407195695883 -5.540181665084 + + PW ALGORITHM --------------- ION= 1 ELEC= 11-------------------------------- + K-point CG iter num Time(Sec) + 1 4.000000 0.813535 + + Density error is 0.000000008107 + Error Threshold = 0.000000000436 + + Energy Rydberg eV + E_KohnSham -16.143965128688 -219.649914063463 + E_Harris -16.143965130414 -219.649914086943 + E_Fermi -0.407157690601 -5.539664576698 + + PW ALGORITHM --------------- ION= 1 ELEC= 12-------------------------------- + K-point CG iter num Time(Sec) + 1 3.125000 0.674851 + + Density error is 0.000000001913 + Error Threshold = 0.000000000101 + + Energy Rydberg eV + E_KohnSham -16.143965127817 -219.649914051607 + E_Harris -16.143965128941 -219.649914066906 + E_Fermi -0.407141275858 -5.539441242659 + + PW ALGORITHM --------------- ION= 1 ELEC= 13-------------------------------- + K-point CG iter num Time(Sec) + 1 4.000000 0.804644 + + Density error is 0.000000000482 + Error Threshold = 0.000000000024 + + Energy Rydberg eV + E_KohnSham -16.143965127167 -219.649914042766 + E_Harris -16.143965127871 -219.649914052349 + E_band -5.963675568058 -81.139968748982 + E_one_elec -25.076858425354 -341.188162524121 + E_Hartree +13.701412040584 +186.417274397756 + E_xc -6.404563484424 -87.138556590897 + E_Ewald +1.636044742026 +22.259530674496 + E_demet -0.000000000000 -0.000000000000 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_Fermi -0.407135332076 -5.539360373357 + convergence has NOT been achieved! + + STATE ENERGY(eV) AND OCCUPATIONS. 1/1 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (16879 pws) + [spin1_state] 1 -15.903159 2.000000 + [spin1_state] 2 -8.412500 2.000000 + [spin1_state] 3 -8.255893 2.000000 + [spin1_state] 4 -7.998432 2.000000 + [spin1_state] 5 -0.514947 0.000000 + [spin1_state] 6 2.727369 0.000000 + [spin1_state] 7 3.067094 0.000000 + [spin1_state] 8 4.824439 0.000000 + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (Ry/Bohr) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + C1 -0.006028 -0.043357 +0.003245 + H1 +0.011378 +0.004647 +0.013137 + H2 -0.026755 -0.000770 +0.009545 + H3 +0.027622 +0.034562 -0.005390 + H4 -0.006217 +0.004919 -0.020537 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + C1 -0.154995 -1.114764 +0.083421 + H1 +0.292544 +0.119474 +0.337774 + H2 -0.687903 -0.019808 +0.245423 + H3 +0.710191 +0.888630 -0.138594 + H4 -0.159837 +0.126468 -0.528024 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +17.95102076 +5.24181029 -4.35918400 + +5.24181029 +13.26034469 +0.17341933 + -4.35918400 +0.17341933 -1.90016343 + + + -------------------------------------------- + !FINAL_ETOT_IS -219.6499140427659142 eV + -------------------------------------------- + + + + + + + |CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%------- + A DC_Driv reading +0.104 1 +0.10 +0.59% + A DC_Driv divide_frag +0.19 1 +0.19 +1.09% + B PW_Basis gen_pw +0.19 1 +0.19 +1.09% + A DC_Driv solve_eachf +17.20 1 +17.20 +98.32% + B Run_Frag frag_pw_line +17.20 1 +17.20 +98.32% + X FFT FFT3D +9.69 1332 +0.01 +55.38% + E potential v_of_rho +3.20 14 +0.23 +18.27% + C wavefunc wfcinit +0.22 1 +0.22 +1.24% + G Hamilt_PW cinitcgg +2.31 14 +0.17 +13.20% + H Hamilt_PW h_psi +9.29 513 +0.02 +53.10% + I Hamilt_PW add_vuspsi +0.45 513 +0.00 +2.57% + C Ions opt_ions_pw +16.63 1 +16.63 +95.07% + D electrons self_consistent +14.90 1 +14.90 +85.15% + E electrons c_bands +10.25 13 +0.79 +58.60% + F Hamilt diago +10.08 13 +0.78 +57.59% + G Diago_CG diag +7.93 13 +0.61 +45.35% + E Charge mix_rho +0.35 13 +0.03 +1.98% + ---------------------------------------------------------------------------------------- + + CLASS_NAME---------|NAME---------------|MEMORY(MB)-------- + +29.4953 + PW_Basis struc_fac +4.1212 + Use_FFT porter +4.0000 + wavefunc evc +2.0604 + Charge rho +2.0000 + Charge rho_save +2.0000 + Charge rho_core +2.0000 + potential vltot +2.0000 + potential vr +2.0000 + potential vrs +2.0000 + potential vrs1 +2.0000 + potential vnew +2.0000 + Charge rhog +1.0303 + Charge rhog_save +1.0303 + Charge rhog_core +1.0303 + ---------------------------------------------------------- + + Start Time : Fri May 7 16:18:50 2021 + Finish Time : Fri May 7 16:19:08 2021 + Total Time : +0 h +0 mins +18 secs diff --git a/tests/abacus.scf/STRU.ch4 b/tests/abacus.scf/STRU.ch4 new file mode 100644 index 000000000..bc33cbe94 --- /dev/null +++ b/tests/abacus.scf/STRU.ch4 @@ -0,0 +1,28 @@ +#This is the atom card containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +C 1.000 C_ONCV_PBE-1.0.upf #Element, Mass, Pseudopotential +H 1.000 H_ONCV_PBE-1.0.upf + +LATTICE_CONSTANT +10 #Lattice constant + +LATTICE_VECTORS +1 0.0 0.0 #Lattice vector 1 +0.0 1 0.0 #Lattice vector 2 +0.0 0.0 1 #Lattice vector 3 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +C #Name of element +0.0 #Magnetic for this element. +1 #Number of atoms +0.981274803 0.861285385 0.838442496 1 1 1 +H +0.0 +4 +1.023557202 0.758025625 0.66351336 0 0 0 +0.78075702 0.889445935 0.837363468 1 0 1 +1.064091613 1.043438905 0.840995502 1 0 1 +1.039321214 0.756530859 1.009609207 0 1 1 diff --git a/tests/abacus.scf/ch4_coord b/tests/abacus.scf/ch4_coord new file mode 100644 index 000000000..f5f381819 --- /dev/null +++ b/tests/abacus.scf/ch4_coord @@ -0,0 +1,5 @@ +5.19268056 4.55772416 4.43684485 +5.41642929 4.01129726 3.51116009 +4.13158658 4.70674332 4.43113488 +5.63092807 5.52163869 4.45035477 +5.49984882 4.0033873 5.34261971 \ No newline at end of file diff --git a/tests/abacus.scf/ch4_force b/tests/abacus.scf/ch4_force new file mode 100644 index 000000000..ec1f4c75c --- /dev/null +++ b/tests/abacus.scf/ch4_force @@ -0,0 +1,5 @@ +-0.154995 -1.114764 0.083421 +0.292544 0.119474 0.337774 +-0.687903 -0.019808 0.245423 +0.710191 0.88863 -0.138594 +-0.159837 0.126468 -0.528024 diff --git a/tests/abacus.scf/ch4_virial b/tests/abacus.scf/ch4_virial new file mode 100644 index 000000000..4bdfdea04 --- /dev/null +++ b/tests/abacus.scf/ch4_virial @@ -0,0 +1,3 @@ +1.66026812 0.48480867 -0.40317564 +0.48480867 1.22643318 0.01603934 +-0.40317564 0.01603934 -0.17574381 diff --git a/tests/abacus.scf/jle.orb b/tests/abacus.scf/jle.orb new file mode 100644 index 000000000..e69de29bb diff --git a/tests/abacus.scf/stru.ref b/tests/abacus.scf/stru.ref new file mode 100644 index 000000000..8485de36b --- /dev/null +++ b/tests/abacus.scf/stru.ref @@ -0,0 +1,29 @@ +ATOMIC_SPECIES +C 12.000 C.upf +H 1.000 H.upf + +NUMERICAL_ORBITAL +C.orb +H.orb + +LATTICE_CONSTANT +1.8897261246257702 + +LATTICE_VECTORS +5.291772109029999 0.0 0.0 +0.0 5.291772109029999 0.0 +0.0 0.0 5.291772109029999 + +ATOMIC_POSITIONS +Cartesian # Cartesian(Unit is LATTICE_CONSTANT) +C +0.0 +1 +5.192682633809 4.557725978258 4.436846615358 1 1 1 mag 4.000000000000 angle2 100.000000000000 sc 1 lambda 0.100000000000 0.200000000000 0.300000000000 +H +0.0 +4 +5.416431453540 4.011298860305 3.511161492417 1 1 1 mag 1.000000000000 1.000000000000 1.000000000000 angle2 90.000000000000 sc 1 lambda 0.400000000000 0.500000000000 0.600000000000 +4.131588222365 4.706745191323 4.431136645083 1 1 1 mag 1.000000000000 angle1 100.000000000000 angle2 80.000000000000 sc 1 0 1 lambda 0.700000000000 0.800000000000 0.900000000000 +5.630930319126 5.521640894956 4.450356541303 0 0 0 mag 1.000000000000 angle1 90.000000000000 angle2 70.0000000000000 +5.499851012568 4.003388899277 5.342621842622 0 0 0 mag 1.000000000000 angle1 80.000000000000 sc 1 diff --git a/tests/abacus.scf/stru_test b/tests/abacus.scf/stru_test new file mode 100644 index 000000000..e40364093 --- /dev/null +++ b/tests/abacus.scf/stru_test @@ -0,0 +1,32 @@ +ATOMIC_SPECIES +C 12.000 C.upf +H 1.000 H.upf + +NUMERICAL_ORBITAL +C.orb +H.orb + +NUMERICAL_DESCRIPTOR +jle.orb + +LATTICE_CONSTANT +1.8897261246257702 + +LATTICE_VECTORS +5.291772109029999 0.0 0.0 +0.0 5.291772109029999 0.0 +0.0 0.0 5.291772109029999 + +ATOMIC_POSITIONS +Cartesian # Cartesian(Unit is LATTICE_CONSTANT) +C +0.0 +1 +5.192682633809 4.557725978258 4.436846615358 1 1 1 +H +0.0 +4 +5.416431453540 4.011298860305 3.511161492417 0 0 0 +4.131588222365 4.706745191323 4.431136645083 1 0 1 +5.630930319126 5.521640894956 4.450356541303 1 0 1 +5.499851012568 4.003388899277 5.342621842622 0 1 1 diff --git a/tests/abacus.spin/INPUT.md b/tests/abacus.spin/INPUT.md new file mode 100644 index 000000000..2be678616 --- /dev/null +++ b/tests/abacus.spin/INPUT.md @@ -0,0 +1,34 @@ +INPUT_PARAMETERS +calculation md +ecutwfc 100 +scf_thr 1.0e-3 +scf_nmax 200 +smearing_method gauss +smearing_sigma 0.01 +#ks_solver genelpa +basis_type pw +symmetry 0 +noncolin 1 +nspin 4 + +onsite_radius 3 + +relax_nmax 3 + +force_thr 0.00001 + +sc_mag_switch 1 +decay_grad_switch 1 +sc_thr 1e-4 +nsc 100 +nsc_min 2 +alpha_trial 0.01 +sccut 3 + + +md_type nvt +md_nstep 3 +md_dt 1 +md_tfirst 300 +md_tfreq 1 + diff --git a/tests/abacus.spin/INPUT.relax b/tests/abacus.spin/INPUT.relax new file mode 100644 index 000000000..9a9466d3f --- /dev/null +++ b/tests/abacus.spin/INPUT.relax @@ -0,0 +1,34 @@ +INPUT_PARAMETERS +calculation relax +ecutwfc 100 +scf_thr 1.0e-3 +scf_nmax 200 +smearing_method gauss +smearing_sigma 0.01 +#ks_solver genelpa +basis_type pw +symmetry 0 +noncolin 1 +nspin 4 + +onsite_radius 3 + +relax_nmax 3 + +force_thr 0.00001 + +sc_mag_switch 1 +decay_grad_switch 1 +sc_thr 1e-4 +nsc 100 +nsc_min 2 +alpha_trial 0.01 +sccut 3 + + + +#md_nstep 3 +#md_type nve +#md_dt 1 +#md_tfirst 300 + diff --git a/tests/abacus.spin/INPUT.scf b/tests/abacus.spin/INPUT.scf new file mode 100644 index 000000000..bc0b1df0d --- /dev/null +++ b/tests/abacus.spin/INPUT.scf @@ -0,0 +1,27 @@ +INPUT_PARAMETERS +suffix ABACUS +calculation scf +ecutwfc 100 +scf_thr 1e-07 +scf_nmax 100 +out_chg 0 +smearing_method gauss +smearing_sigma 0.01 +mixing_type broyden +mixing_ndim 10 +ks_solver genelpa +basis_type lcao +symmetry 0 +noncolin 1 +lspinorb 0 +nspin 4 +out_mul true +sc_mag_switch 1 +decay_grad_switch 1 +sc_thr 1e-07 +sc_scf_thr 1e-09 +nsc 100 +nsc_min 2 +alpha_trial 0.01 +sccut 3 +cal_force 1 diff --git a/tests/abacus.spin/INPUT.scf.nspin2 b/tests/abacus.spin/INPUT.scf.nspin2 new file mode 100644 index 000000000..0bdd93039 --- /dev/null +++ b/tests/abacus.spin/INPUT.scf.nspin2 @@ -0,0 +1,27 @@ +INPUT_PARAMETERS +suffix ABACUS-nspin2 +calculation scf +ecutwfc 100 +scf_thr 1e-07 +scf_nmax 100 +out_chg 0 +smearing_method gauss +smearing_sigma 0.01 +mixing_type broyden +mixing_ndim 10 +ks_solver genelpa +basis_type lcao +symmetry 0 +noncolin 1 +lspinorb 0 +nspin 2 +out_mul true +sc_mag_switch 1 +decay_grad_switch 1 +sc_thr 1e-07 +sc_scf_thr 1e-09 +nsc 100 +nsc_min 2 +alpha_trial 0.01 +sccut 3 +cal_force 1 diff --git a/tests/abacus.spin/OUT.ABACUS-nspin2/running_scf.log b/tests/abacus.spin/OUT.ABACUS-nspin2/running_scf.log new file mode 100644 index 000000000..60cdf1563 --- /dev/null +++ b/tests/abacus.spin/OUT.ABACUS-nspin2/running_scf.log @@ -0,0 +1,565 @@ + + ABACUS v3.7.1 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 1a7a3158b (Fri Aug 23 00:52:25 2024 +0800) + + Start Time is Fri Aug 23 16:06:02 2024 + + ------------------------------------------------------------------------------------ + + READING GENERAL INFORMATION + global_out_dir = OUT.ABACUS/ + global_in_card = INPUT + pseudo_dir = ./ + orbital_dir = ./ + DRANK = 1 + DSIZE = 16 + DCOLOR = 1 + GRANK = 1 + GSIZE = 1 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading atom information in unitcell: | + | From the input file and the structure file we know the number of | + | different elments in this unitcell, then we list the detail | + | information for each element, especially the zeta and polar atomic | + | orbital number for each element. The total atom number is counted. | + | We calculate the nearest atom distance for each atom and show the | + | Cartesian and Direct coordinates for each atom. We list the file | + | address for atomic orbitals. The volume and the lattice vectors | + | in real and reciprocal space is also shown. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + READING UNITCELL INFORMATION + ntype = 1 + lattice constant (Bohr) = 1.88028 + lattice constant (Angstrom) = 0.995 + + READING ATOM TYPE 1 + atom label = Fe + L=0, number of zeta = 4 + L=1, number of zeta = 2 + L=2, number of zeta = 2 + L=3, number of zeta = 1 + number of atom for this type = 2 + magnetization of element 1 = [ 0, 0, 2.4 ] + + TOTAL ATOM NUMBER = 2 +DIRECT COORDINATES + atom x y z mag vx vy vz +taud_Fe1 0.0500000000 0.1000000000 0.1500000000 2.4000 0.0000000000 0.0000000000 0.0000000000 +taud_Fe2 0.5000000000 0.5000000000 0.5000000000 2.4000 0.0000000000 0.0000000000 0.0000000000 + + + + Volume (Bohr^3) = 150.259 + Volume (A^3) = 22.266 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +2.82743 +0 +0 + +0 +2.82743 +0 + +0 +0 +2.82743 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.353679 -0 +0 + -0 +0.353679 -0 + +0 -0 +0.353679 + The esolver type has been set to : ksdft_pw + + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum 8255C CPU @ 2.50GHz + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading pseudopotentials files: | + | The pseudopotential file is in UPF format. The 'NC' indicates that | + | the type of pseudopotential is 'norm conserving'. Functional of | + | exchange and correlation is decided by 4 given parameters in UPF | + | file. We also read in the 'core correction' if there exists. | + | Also we can read the valence electrons number and the maximal | + | angular momentum used in this pseudopotential. We also read in the | + | trail wave function, trail atomic density and local-pseudopotential| + | on logrithmic grid. The non-local pseudopotential projector is also| + | read in if there is any. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is Fe.upf + pseudopotential type = NC + exchange-correlation functional = PBE + nonlocal core correction = 1 + valence electrons = 16 + lmax = 2 + number of zeta = 6 + number of projectors = 10 + L of projector = 0 + L of projector = 0 + L of projector = 1 + L of projector = 1 + L of projector = 1 + L of projector = 1 + L of projector = 2 + L of projector = 2 + L of projector = 2 + L of projector = 2 + initial pseudo atomic orbital number = 40 + NLOCAL = 108 + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of charge/potential: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane waves | + | is 'npw' in each processor. | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP THE PLANE WAVE BASIS + energy cutoff for charge/potential (unit:Ry) = 320 + fft grid for charge/potential = [ 32, 32, 32 ] + fft grid division = [ 1, 1, 1 ] + big fft grid for charge/potential = [ 32, 32, 32 ] + nbxx = 2048 + nrxx = 2048 + + SETUP PLANE WAVES FOR CHARGE/POTENTIAL + number of plane waves = 14531 + number of sticks = 725 + + PARALLEL PW FOR CHARGE/POTENTIAL + PROC COLUMNS(POT) PW + 1 45 909 + 2 45 909 + 3 46 908 + 4 46 908 + 5 45 909 + 6 45 909 + 7 45 909 + 8 45 909 + 9 45 909 + 10 46 908 + 11 46 908 + 12 46 908 + 13 45 907 + 14 45 907 + 15 45 907 + 16 45 907 + --------------- sum ------------------- + 16 725 14531 + number of |g| = 165 + max |g| = 28.6453 + min |g| = 0.500354 + +----------- Double Check Mixing Parameters Begin ------------ +mixing_type: broyden +mixing_beta: 0.4 +mixing_gg0: 1 +mixing_gg0_min: 0.1 +mixing_beta_mag: 1.6 +mixing_gg0_mag: 0 +mixing_ndim: 10 +----------- Double Check Mixing Parameters End ------------ + + SETUP THE ELECTRONS NUMBER + electron number of element Fe = 16 + total electron number of element Fe = 32 + AUTOSET number of electrons: = 32 + DONE : SETUP UNITCELL Time : 0.316237 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup K-points | + | We setup the k-points according to input parameters. | + | The reduced k-points are set according to symmetry operations. | + | We treat the spin as another set of k-points. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP K-POINTS + nspin = 4 + Input type of k points = Monkhorst-Pack(Gamma) + nkstot = 216 +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + + DONE : INIT K-POINTS Time : 0.376998 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of wave functions: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane wave of | + | each k-point is 'npwk[ik]' in each processor | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP PLANE WAVES FOR WAVE FUNCTIONS + energy cutoff for wavefunc (unit:Ry) = 80 + fft grid for wave functions = [ 32, 32, 32 ] + number of plane waves = 3071 + number of sticks = 253 + + PARALLEL PW FOR WAVE FUNCTIONS + PROC COLUMNS(POT) PW + 1 16 192 + 2 16 192 + 3 16 192 + 4 16 192 + 5 15 191 + 6 15 191 + 7 16 194 + 8 16 192 + 9 16 192 + 10 16 192 + 11 16 192 + 12 16 192 + 13 16 192 + 14 16 192 + 15 16 192 + 16 15 191 + --------------- sum ------------------- + 16 253 3071 + DONE : INIT PLANEWAVE Time : 0.380345 (SEC) + + occupied bands = 32 + NBANDS = 52 + + SETUP NONLOCAL PSEUDOPOTENTIALS IN PLANE WAVE BASIS + Fe non-local projectors: + projector 1 L=0 + projector 2 L=0 + projector 3 L=1 + projector 4 L=1 + projector 5 L=1 + projector 6 L=1 + projector 7 L=2 + projector 8 L=2 + projector 9 L=2 + projector 10 L=2 + TOTAL NUMBER OF NONLOCAL PROJECTORS = 68 + DONE : LOCAL POTENTIAL Time : 0.40963 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 0.443773 (SEC) + + npwx = 128 + + Warning_Memory_Consuming allocated: Psi_PW 43.875 MB + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 1425 + dq(describe PAO in reciprocal space) = 0.01 + max q = 1078 + + number of pseudo atomic orbitals for Fe is 6 + DONE : INIT BASIS Time : 0.620862 (SEC) + + + ------------------------------------------- + SELF-CONSISTENT + ------------------------------------------- + init_chg = atomic + DONE : INIT SCF Time : 0.761759 (SEC) + + + PW ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- +total magnetism (Bohr mag/cell) -8.56154e-05 -3.16838e-05 3.87672 + absolute magnetism (Bohr mag/cell) = 3.90219 + Notice: Threshold on eigenvalues was too large. + hsover_error=0.32 > DRHO=0.0810864 + Origin diag_ethr = 0.01 + New diag_ethr = 0.000253395 +total magnetism (Bohr mag/cell) -9.09654e-05 -3.00029e-05 3.87658 + absolute magnetism (Bohr mag/cell) = 3.90286 + + Density error is 0.0818013187196 + Error Threshold = 0.000253394954616 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.1638820263 -6818.6844273569 + E_Harris -501.1650591987 -6818.7004436094 + E_Fermi 1.4203911993 19.3254136999 +---------------------------------------------------------- + + + PW ALGORITHM --------------- ION= 1 ELEC= 2-------------------------------- +total magnetism (Bohr mag/cell) -2.92622585913e-05 -0.000266812474323 3.65800660509 + absolute magnetism (Bohr mag/cell) = 3.88387266047 + + Density error is 0.0165562104235 + Error Threshold = 0.000255629120999 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.1785311471 -6818.8837388713 + E_Harris -501.4729927600 -6822.8900946492 + E_Fermi 1.4123735299 19.2163277107 +---------------------------------------------------------- + + + PW ALGORITHM --------------- ION= 1 ELEC= 3-------------------------------- +total magnetism (Bohr mag/cell) -1.41288005953e-05 -0.000388528787066 3.72548472333 + absolute magnetism (Bohr mag/cell) = 3.91023806289 + + Density error is 0.00318633115585 + Error Threshold = 5.17381575736e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.1785047719 -6818.8833800180 + E_Harris -501.0742053019 -6817.4643129270 + E_Fermi 1.4117399370 19.2077072372 +---------------------------------------------------------- + + + PW ALGORITHM --------------- ION= 1 ELEC= 4-------------------------------- +total magnetism (Bohr mag/cell) 2.26526732328e-05 -0.000450436470697 3.73775099313 + absolute magnetism (Bohr mag/cell) = 3.92308219614 + + Density error is 0.000165938860835 + Error Threshold = 9.95728486202e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.1804562269 -6818.9099309251 + E_Harris -501.0912756169 -6817.6965664782 + E_Fermi 1.4131895976 19.2274308815 +---------------------------------------------------------- + + + PW ALGORITHM --------------- ION= 1 ELEC= 5-------------------------------- + +total magnetism (Bohr mag/cell) -0.000682480084963 -0.000407948602903 4.47635324671 + absolute magnetism (Bohr mag/cell) = 4.82248432181 + + Density error is 6.61858307885e-09 + Error Threshold = 5.40730613116e-10 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.1664531630 -6818.7194094666 + E_KS(sigma->0) -501.1658847659 -6818.7116760274 + E_Harris -501.1680065331 -6818.7405441510 + E_band -30.1701507306 -410.4859594555 + E_one_elec -214.9321986489 -2924.3025852934 + E_Hartree 128.2299640744 1744.6581657467 + E_xc -71.3503189041 -970.7708912124 + E_Ewald -343.2422281761 -4670.0500974110 + E_entropy(-TS) -0.0011367942 -0.0154668785 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 1.4108073605 19.1950188828 +---------------------------------------------------------- + +------------------------------------------------------------------------------------------- + Total Magnetism (uB) +------------------------------------------------------------------------------------------- + Fe 2.4000001004 + Fe 2.3999994597 +------------------------------------------------------------------------------------------- + +------------------------------------------------------------------------------------------- + Magnetic force (eV/uB) +------------------------------------------------------------------------------------------- + Fe -0.3669618965 + Fe -0.3669821632 +------------------------------------------------------------------------------------------- + +Charge and Mag of Atom 0 + Orbital 1 Charge: 1.99985926204 Mag: -8.50835272933e-09 -8.84955876115e-09 2.84869655853e-06 + Orbital 2 Charge: 5.99701367096 Mag: -2.18088393737e-07 -2.40618119919e-07 0.000105269162551 + Orbital 3 Charge: 6.37379729477 Mag: -4.581340875e-08 7.66548679323e-08 2.39989198254 +Sum of atom 0 is: 14.3706702278 -2.72410155216e-07 -1.72812810748e-07 2.4000001004 +Charge and Mag of Atom 1 + Orbital 1 Charge: 1.99985925962 Mag: -6.91586723071e-09 -8.93979594505e-09 2.85090960195e-06 + Orbital 2 Charge: 5.99701367924 Mag: -2.16539560943e-07 -2.55979271358e-07 0.000105265428294 + Orbital 3 Charge: 6.37381969542 Mag: -9.45758719447e-08 3.50118887944e-08 2.3998913434 +Sum of atom 1 is: 14.3706926343 -3.18031300118e-07 -2.29907178509e-07 2.39999945974 + + charge density convergence is achieved + final etot is -6818.7194095 eV + EFERMI = 19.195018883 eV + +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Fe1 -0.0000234480 0.0000848730 0.0003959639 + Fe2 0.0000234480 -0.0000848730 -0.0003959639 +------------------------------------------------------------------------------------------ + + -------------------------------------------- + !FINAL_ETOT_IS -6818.719409466637 eV + -------------------------------------------- + + +TIME STATISTICS +---------------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +---------------------------------------------------------------------------- + total 563.56 15 37.57 100.00 + Driver reading 0.11 1 0.11 0.02 + Input_Conv Convert 0.00 1 0.00 0.00 + Driver driver_line 563.45 1 563.45 99.98 + UnitCell check_tau 0.00 1 0.00 0.00 + PW_Basis_Sup setuptransform 0.06 1 0.06 0.01 + PW_Basis_Sup distributeg 0.00 1 0.00 0.00 + mymath heapsort 0.00 3 0.00 0.00 + PW_Basis_K setuptransform 0.00 1 0.00 0.00 + PW_Basis_K distributeg 0.00 1 0.00 0.00 + PW_Basis setup_struc_factor 0.00 1 0.00 0.00 + ppcell_vnl init 0.00 1 0.00 0.00 + ppcell_vl init_vloc 0.02 1 0.02 0.00 + ppcell_vnl init_vnl 0.03 1 0.03 0.01 + WF_atomic init_at_1 0.18 1 0.18 0.03 + wavefunc wfcinit 0.00 1 0.00 0.00 + Ions opt_ions 562.87 1 562.87 99.88 + ESolver_KS_PW runner 562.87 1 562.87 99.88 + H_Ewald_pw compute_ewald 0.00 1 0.00 0.00 + Charge set_rho_core 0.01 1 0.01 0.00 + PW_Basis_Sup recip2real 0.03 202 0.00 0.00 + PW_Basis_Sup gathers_scatterp 0.01 202 0.00 0.00 + Charge atomic_rho 0.00 1 0.00 0.00 + Potential init_pot 0.01 1 0.01 0.00 + Potential update_from_charge 0.07 13 0.01 0.01 + Potential cal_fixed_v 0.00 1 0.00 0.00 + PotLocal cal_fixed_v 0.00 1 0.00 0.00 + Potential cal_v_eff 0.06 13 0.00 0.01 + H_Hartree_pw v_hartree 0.00 13 0.00 0.00 + PW_Basis_Sup real2recip 0.02 247 0.00 0.00 + PW_Basis_Sup gatherp_scatters 0.02 247 0.00 0.00 + PotXC cal_v_eff 0.06 13 0.00 0.01 + XC_Functional v_xc 0.06 13 0.00 0.01 + Potential interpolate_vrs 0.00 13 0.00 0.00 + OnsiteProj init_k_stage0 0.08 1 0.08 0.01 + Charge_Mixing init_mixing 0.00 2 0.00 0.00 + ESolver_KS_PW hamilt2density 184.77 13 14.21 32.79 + HSolverPW solve 287.77 21 13.70 51.06 + pp_cell_vnl getvnl 4.21 21384 0.00 0.75 + Structure_Factor get_sk 2.26 492264 0.00 0.40 + OnsiteProj getvnl 3.45 21384 0.00 0.61 + OnsiteProj init_k 4.11 26136 0.00 0.73 + OnsiteProj init_k_stage1 1.73 26136 0.00 0.31 + OnsiteProj init_k_stage2 2.37 26136 0.00 0.42 + WF_atomic atomic_wfc 0.10 216 0.00 0.02 + DiagoDavid diag_mock 259.79 4536 0.06 46.10 + DiagoDavid first 83.93 4536 0.02 14.89 + David spsi_func 1.10 1075598 0.00 0.20 + DiagoDavid SchmidtOrth 14.54 537799 0.00 2.58 + David hpsi_func 149.60 14979 0.01 26.55 + Operator hPsi 396.41 31827 0.01 70.34 + Operator EkineticPW 2.03 31827 0.00 0.36 + Operator VeffPW 344.42 31827 0.01 61.12 + PW_Basis_K recip2real 183.20 3119822 0.00 32.51 + PW_Basis_K gathers_scatterp 160.47 3119822 0.00 28.47 + PW_Basis_K real2recip 155.75 2827790 0.00 27.64 + PW_Basis_K gatherp_scatters 136.28 2827790 0.00 24.18 + Operator NonlocalPW 42.43 31827 0.00 7.53 + Nonlocal add_nonlocal_pp 34.57 31827 0.00 6.13 + Operator OnsiteProjPW 7.38 31827 0.00 1.31 + OnsiteProj add_onsite_proj 7.35 31827 0.00 1.30 + OnsiteProj overlap 5.91 36579 0.00 1.05 + DiagoDavid cal_elem 35.38 14979 0.00 6.28 + DiagoDavid diag_zhegvx 51.18 14979 0.00 9.08 + DiagoDavid cal_grad 101.08 10443 0.01 17.94 + DiagoDavid check_update 0.01 10443 0.00 0.00 + DiagoDavid last 1.75 4536 0.00 0.31 + ElecStatePW psiToRho 18.60 13 1.43 3.30 + Charge_Mixing get_drho 0.01 13 0.00 0.00 + Charge_Mixing inner_product_recip_rho 0.00 13 0.00 0.00 + Charge mix_rho 0.01 10 0.00 0.00 + Charge Broyden_mixing 0.01 10 0.00 0.00 + Charge_Mixing inner_product_recip_hartree 0.00 48 0.00 0.00 + SpinConstrain cal_mw_from_lambda 377.05 86 4.38 66.90 + DiagoIterAssist diag_responce 266.63 16848 0.02 47.31 + DiagoIterAssist diagH_LAPACK 12.16 16848 0.00 2.16 + OnsiteProj cal_occupation 0.06 1 0.06 0.01 + ModuleIO write_istate_info 0.07 1 0.07 0.01 +---------------------------------------------------------------------------- + + + NAME-------------------------|MEMORY(MB)-------- + total 786.3 + Psi_PW 668.8 + DAV::basis 12.38 + DAV::hpsi 12.38 + DAV::spsi 12.38 + DAV::hcc 10.56 + DAV::scc 10.56 + DAV::vcc 10.56 + MTransOp 10.56 + PW_B_K::gcar 9.645 + PW_B_K::gk2 3.215 + DiagSub::temp 3.096 + VNL::tab 2.632 + VNL::vkb 2.024 + Nonlocal::becp 1.727 + Nonlocal::ps 1.727 + VNL::tab_at 1.579 + FFT::grid 1.000 + Chg::rho 1.000 + Chg::rho_save 1.000 + Pot::veff 1.000 + Pot::veff_smooth 1.000 + ------------- < 1.0 MB has been ignored ---------------- + ---------------------------------------------------------- + + Start Time : Fri Aug 23 16:06:02 2024 + Finish Time : Fri Aug 23 16:15:04 2024 + Total Time : 0 h 9 mins 2 secs diff --git a/tests/abacus.spin/OUT.ABACUS/MD_dump b/tests/abacus.spin/OUT.ABACUS/MD_dump new file mode 100644 index 000000000..a4d41a9bb --- /dev/null +++ b/tests/abacus.spin/OUT.ABACUS/MD_dump @@ -0,0 +1,44 @@ +MDSTEP: 0 +LATTICE_CONSTANT: 0.994999532004 Angstrom +LATTICE_VECTORS + 2.827425484800 0.000000000000 0.000000000000 + 0.000000000000 2.827425484800 0.000000000000 + 0.000000000000 0.000000000000 2.827425484800 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Fe 0.000000000000 0.000000000000 0.000000000000 -0.000023448027 0.000084873040 0.000395963967 0.001501148908 0.001168257569 -0.001755430621 + 1 Fe 1.406643426095 1.406643426095 1.406643426095 0.000023448027 -0.000084873040 -0.000395963967 -0.001501148908 -0.001168257569 0.001755430621 + + +MDSTEP: 1 +LATTICE_CONSTANT: 0.994999532004 Angstrom +LATTICE_VECTORS + 2.827425484800 0.000000000000 0.000000000000 + 0.000000000000 2.827425484800 0.000000000000 + 0.000000000000 0.000000000000 2.827425484800 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Fe 0.001501146882 0.001168264901 2.811531455776 -0.082174998068 -0.064183237637 0.094555758230 0.001495732780 0.001164031434 -0.001749198271 + 1 Fe 1.405142279213 1.405475161194 1.408398822510 0.082174998068 0.064183237637 -0.094555758230 -0.001495732780 -0.001164031434 0.001749198271 + + +MDSTEP: 2 +LATTICE_CONSTANT: 0.994999532004 Angstrom +LATTICE_VECTORS + 2.827425484800 0.000000000000 0.000000000000 + 0.000000000000 2.827425484800 0.000000000000 + 0.000000000000 0.000000000000 2.827425484800 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Fe 0.002994040541 0.002330066808 2.809785444314 -0.026325867140 -0.019829200318 0.032814119442 0.001497639352 0.001165552232 -0.001751386047 + 1 Fe 1.403649385554 1.404313359287 1.410144833972 0.026325867140 0.019829200318 -0.032814119442 -0.001497639352 -0.001165552232 0.001751386047 + + +MDSTEP: 3 +LATTICE_CONSTANT: 0.994999532004 Angstrom +LATTICE_VECTORS + 2.827425484800 0.000000000000 0.000000000000 + 0.000000000000 2.827425484800 0.000000000000 + 0.000000000000 0.000000000000 2.827425484800 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Fe 0.004498128094 0.003500694358 2.808026692717 -0.044129139592 -0.028138926921 0.059726500602 0.001507997443 0.001174209539 -0.001762617927 + 1 Fe 1.402145298001 1.403142731738 1.411903585568 0.044129139592 0.028138926921 -0.059726500602 -0.001507997443 -0.001174209539 0.001762617927 + + diff --git a/tests/abacus.spin/OUT.ABACUS/running_md.log b/tests/abacus.spin/OUT.ABACUS/running_md.log new file mode 100644 index 000000000..272a44cec --- /dev/null +++ b/tests/abacus.spin/OUT.ABACUS/running_md.log @@ -0,0 +1,997 @@ + + ABACUS v3.7.1 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 8443c42b5 (Thu Sep 5 14:19:05 2024 +0800) + + Start Time is Fri Sep 6 10:04:51 2024 + + ------------------------------------------------------------------------------------ + + READING GENERAL INFORMATION + global_out_dir = OUT.ABACUS/ + global_in_card = INPUT + pseudo_dir = ./ + orbital_dir = ./ + DRANK = 1 + DSIZE = 1 + DCOLOR = 1 + GRANK = 1 + GSIZE = 1 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading atom information in unitcell: | + | From the input file and the structure file we know the number of | + | different elments in this unitcell, then we list the detail | + | information for each element, especially the zeta and polar atomic | + | orbital number for each element. The total atom number is counted. | + | We calculate the nearest atom distance for each atom and show the | + | Cartesian and Direct coordinates for each atom. We list the file | + | address for atomic orbitals. The volume and the lattice vectors | + | in real and reciprocal space is also shown. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + READING UNITCELL INFORMATION + ntype = 1 + lattice constant (Bohr) = 1.88028 + lattice constant (Angstrom) = 0.995 + + READING ATOM TYPE 1 + atom label = Fe + L=0, number of zeta = 4 + L=1, number of zeta = 2 + L=2, number of zeta = 2 + L=3, number of zeta = 1 + number of atom for this type = 2 + magnetization of element 1 = [ 1.25, 1.25, 1.25 ] + + TOTAL ATOM NUMBER = 2 +DIRECT COORDINATES + atom x y z mag vx vy vz +taud_Fe1 0.0000000000 0.0000000000 0.0000000000 2.1651 0.0000000000 0.0000000000 0.0000000000 +taud_Fe2 0.5000000000 0.5000000000 0.5000000000 2.1651 0.0000000000 0.0000000000 0.0000000000 + + + + Volume (Bohr^3) = 150.259 + Volume (A^3) = 22.266 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +2.82743 +0 +0 + +0 +2.82743 +0 + +0 +0 +2.82743 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.353679 -0 +0 + -0 +0.353679 -0 + +0 -0 +0.353679 + The esolver type has been set to : ksdft_pw + + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading pseudopotentials files: | + | The pseudopotential file is in UPF format. The 'NC' indicates that | + | the type of pseudopotential is 'norm conserving'. Functional of | + | exchange and correlation is decided by 4 given parameters in UPF | + | file. We also read in the 'core correction' if there exists. | + | Also we can read the valence electrons number and the maximal | + | angular momentum used in this pseudopotential. We also read in the | + | trail wave function, trail atomic density and local-pseudopotential| + | on logrithmic grid. The non-local pseudopotential projector is also| + | read in if there is any. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is Fe.upf + pseudopotential type = NC + exchange-correlation functional = PBE + nonlocal core correction = 1 + valence electrons = 16 + lmax = 2 + number of zeta = 4 + number of projectors = 6 + L of projector = 0 + L of projector = 0 + L of projector = 1 + L of projector = 1 + L of projector = 2 + L of projector = 2 + initial pseudo atomic orbital number = 40 + NLOCAL = 108 + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of charge/potential: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane waves | + | is 'npw' in each processor. | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP THE PLANE WAVE BASIS + energy cutoff for charge/potential (unit:Ry) = 400 + fft grid for charge/potential = [ 36, 36, 36 ] + fft grid division = [ 1, 1, 1 ] + big fft grid for charge/potential = [ 36, 36, 36 ] + nbxx = 46656 + nrxx = 46656 + + SETUP PLANE WAVES FOR CHARGE/POTENTIAL + number of plane waves = 20341 + number of sticks = 885 + + PARALLEL PW FOR CHARGE/POTENTIAL + PROC COLUMNS(POT) PW + 1 885 20341 + --------------- sum ------------------- + 1 885 20341 + number of |g| = 241 + max |g| = 35.7753 + min |g| = 0 + +----------- Double Check Mixing Parameters Begin ------------ +mixing_type: broyden +mixing_beta: 0.4 +mixing_gg0: 1 +mixing_gg0_min: 0.1 +mixing_beta_mag: 1.6 +mixing_gg0_mag: 0 +mixing_ndim: 8 +----------- Double Check Mixing Parameters End ------------ + + SETUP THE ELECTRONS NUMBER + electron number of element Fe = 16 + total electron number of element Fe = 32 + AUTOSET number of electrons: = 32 + DONE : SETUP UNITCELL Time : 0.102785 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup K-points | + | We setup the k-points according to input parameters. | + | The reduced k-points are set according to symmetry operations. | + | We treat the spin as another set of k-points. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP K-POINTS + nspin = 4 + Input type of k points = Monkhorst-Pack(Gamma) + nkstot = 1 + nkstot_ibz = 1 +K-POINTS REDUCTION ACCORDING TO SYMMETRY + IBZ DIRECT_X DIRECT_Y DIRECT_Z WEIGHT ibz2bz + 1 0.00000000 0.00000000 0.00000000 1.0000 0 + + nkstot now = 1 +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 1.0000 + + + k-point number in this process = 1 + minimum distributed K point number = 1 + +K-POINTS CARTESIAN COORDINATES + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 1.0000 + + +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 1.0000 + + DONE : INIT K-POINTS Time : 0.112353 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of wave functions: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane wave of | + | each k-point is 'npwk[ik]' in each processor | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP PLANE WAVES FOR WAVE FUNCTIONS + energy cutoff for wavefunc (unit:Ry) = 100 + fft grid for wave functions = [ 36, 36, 36 ] + number of plane waves = 2517 + number of sticks = 221 + + PARALLEL PW FOR WAVE FUNCTIONS + PROC COLUMNS(POT) PW + 1 221 2517 + --------------- sum ------------------- + 1 221 2517 + DONE : INIT PLANEWAVE Time : 0.113487 (SEC) + + occupied bands = 16 + NBANDS = 52 + + SETUP NONLOCAL PSEUDOPOTENTIALS IN PLANE WAVE BASIS + Fe non-local projectors: + projector 1 L=0 + projector 2 L=0 + projector 3 L=1 + projector 4 L=1 + projector 5 L=2 + projector 6 L=2 + TOTAL NUMBER OF NONLOCAL PROJECTORS = 36 + DONE : LOCAL POTENTIAL Time : 0.128854 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 0.15862 (SEC) + + npwx = 2517 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 1425 + dq(describe PAO in reciprocal space) = 0.01 + max q = 1204 + + number of pseudo atomic orbitals for Fe is 4 +WARNING: norm of atomic wavefunction # 2 of atomic type Fe is 0.999981, renormalized +WARNING: norm of atomic wavefunction # 3 of atomic type Fe is 0.999997, renormalized + DONE : INIT BASIS Time : 0.330341 (SEC) + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 0 + ------------------------------------------- + init_chg = atomic + DONE : INIT SCF Time : 0.528545 (SEC) + + + PW ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- +total magnetism (Bohr mag/cell) 2.30943 2.30938 2.30941 + absolute magnetism (Bohr mag/cell) = 4.01976 + Notice: Threshold on eigenvalues was too large. + hsover_error=0.32 > DRHO=0.0686869 + Origin diag_ethr = 0.01 + New diag_ethr = 0.000214646 +total magnetism (Bohr mag/cell) 2.30943 2.30937 2.3094 + absolute magnetism (Bohr mag/cell) = 4.01964 + + Density error is 0.0548949686243 + Error Threshold = 0.000214646406708 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.6632803550 -6825.4790901992 + E_Harris -501.6647758269 -6825.4994371390 + E_Fermi 1.4575316668 19.8307356840 +---------------------------------------------------------- + + + PW ALGORITHM --------------- ION= 1 ELEC= 2-------------------------------- +total magnetism (Bohr mag/cell) 2.3094424965 2.30934448798 2.30941621651 + absolute magnetism (Bohr mag/cell) = 4.13707180938 + + Density error is 0.00986449919003 + Error Threshold = 0.000171546776951 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.6774595966 -6825.6720086784 + E_Harris -499.7039503033 -6798.8210372331 + E_Fermi 1.4964230898 20.3598806394 +---------------------------------------------------------- + + + PW ALGORITHM --------------- ION= 1 ELEC= 3-------------------------------- +total magnetism (Bohr mag/cell) 2.30944490813 2.30935345105 2.30940487564 + absolute magnetism (Bohr mag/cell) = 4.08853707061 + + Density error is 0.00240445773415 + Error Threshold = 3.08265599688e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.6784060189 -6825.6848854146 + E_Harris -501.4802459250 -6822.9887790210 + E_Fermi 1.4994551309 20.4011336751 +---------------------------------------------------------- + + + PW ALGORITHM --------------- ION= 1 ELEC= 4-------------------------------- +total magnetism (Bohr mag/cell) 2.30944724752 2.30935862214 2.30939736766 + absolute magnetism (Bohr mag/cell) = 4.08848804651 + + Density error is 0.00057214611471 + Error Threshold = 7.51393041921e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.6784787714 -6825.6858752634 + E_KS(sigma->0) -501.6746222162 -6825.6334041381 + E_Harris -501.6738375513 -6825.6227282240 + E_band -27.9117558414 -379.7589206280 + E_one_elec -203.4207485774 -2767.6812720784 + E_Hartree 123.6718684724 1682.6420935310 + E_xc -71.4390193374 -971.9777225215 + E_Ewald -350.4828662186 -4768.5640319440 + E_entropy(-TS) -0.0077131104 -0.1049422506 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 1.5017611709 20.4325089589 +---------------------------------------------------------- + +------------------------------------------------------------------------------------------- + Magnetic force (eV/uB) +------------------------------------------------------------------------------------------- + Fe 0.0000000000 0.0000000000 0.0000000000 + Fe 0.0000000000 0.0000000000 0.0000000000 +------------------------------------------------------------------------------------------- + + +------------------------------------------------------------------------------------------- +Orbital Charge Analysis Charge Mag(x) Mag(y) Mag(z) +------------------------------------------------------------------------------------------- +Fe1 + s 1.1149 0.0010 0.0010 0.0010 + p 5.9971 0.0002 0.0002 0.0002 + d 6.5931 1.1679 1.1678 1.1678 + Sum 13.7051 1.1691 1.1690 1.1690 +Fe2 + s 1.1150 0.0010 0.0010 0.0010 + p 5.9971 0.0002 0.0002 0.0002 + d 6.5959 1.1671 1.1671 1.1672 + Sum 13.7079 1.1683 1.1683 1.1684 +------------------------------------------------------------------------------------------- + +------------------------------------------------------------------------------------------- + Total Magnetism (uB) +------------------------------------------------------------------------------------------- + Fe 1.1690981855 1.1689596529 1.1689548475 + Fe 1.1682782547 1.1683271615 1.1683689897 +------------------------------------------------------------------------------------------- + + + charge density convergence is achieved + final etot is -6825.6858753 eV + + +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Fe1 -0.0000234480 0.0000848730 0.0003959639 + Fe2 0.0000234480 -0.0000848730 -0.0003959639 +------------------------------------------------------------------------------------------ + + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) + -501.67563 -501.67848 0.0028501339 300 + ------------------------------------------------------------------------------------------------ + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 1 + ------------------------------------------- + Find the file, try to read charge from file. + read in fermi energy = 0 + Find the file, try to read charge from file. + read in fermi energy = 0 + Find the file, try to read charge from file. + read in fermi energy = 0 + Find the file, try to read charge from file. + read in fermi energy = 0 + NEW-OLD atomic charge density approx. for the potential ! + DONE : INIT SCF Time : 4.69025 (SEC) + + + PW ALGORITHM --------------- ION=2 ELEC=1 -------------------------------- +Average iterative diagonalization steps for k-points 0 is: 0 ; where current threshold is: 7.51393e-06 . +total magnetism (Bohr mag/cell) 2.46069 2.4606 2.46063 + absolute magnetism (Bohr mag/cell) = 4.35476 + Notice: Threshold on eigenvalues was too large. + hsover_error=0.32 > DRHO=0.00192412 + Origin diag_ethr = 0.01 + New diag_ethr = 6.01286e-06 +total magnetism (Bohr mag/cell) 2.46066 2.46058 2.46061 + absolute magnetism (Bohr mag/cell) = 4.36174 + + Density error is 0.00201217065486 + Error Threshold = 6.01286073232e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.6717206991 -6825.5939269727 + E_Harris -501.6715817664 -6825.5920366956 + E_Fermi 1.4766917900 20.0914225341 +---------------------------------------------------------- + + + PW ALGORITHM --------------- ION= 2 ELEC= 2-------------------------------- +Average iterative diagonalization steps for k-points 0 is: 0 ; where current threshold is: 6.01286073232e-06 . +total magnetism (Bohr mag/cell) 2.45367664792 2.45369451898 2.45369632661 + absolute magnetism (Bohr mag/cell) = 4.36076913778 + + Density error is 0.00924150911613 + Error Threshold = 6.28803329643e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.6713570140 -6825.5889787830 + E_Harris -501.5122751175 -6823.4245585418 + E_Fermi 1.4801602125 20.1386128426 +---------------------------------------------------------- + + + PW ALGORITHM --------------- ION= 2 ELEC= 3-------------------------------- +Average iterative diagonalization steps for k-points 0 is: 0 ; where current threshold is: 6.28803329643e-06 . +total magnetism (Bohr mag/cell) 2.45535480016 2.45535779838 2.45535744914 + absolute magnetism (Bohr mag/cell) = 4.36222821556 + + Density error is 0.00222730537898 + Error Threshold = 6.28803329643e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.6723462878 -6825.6024385430 + E_Harris -501.6357961303 -6825.1051481383 + E_Fermi 1.4800078639 20.1365400332 +---------------------------------------------------------- + + + PW ALGORITHM --------------- ION= 2 ELEC= 4-------------------------------- +Average iterative diagonalization steps for k-points 0 is: 0 ; where current threshold is: 6.28803329643e-06 . +total magnetism (Bohr mag/cell) 2.4557794855 2.45578128279 2.45578053957 + absolute magnetism (Bohr mag/cell) = 4.36171007414 + + Density error is 6.47878398594e-06 + Error Threshold = 6.28803329643e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.6724876966 -6825.6043625085 + E_KS(sigma->0) -501.6678952474 -6825.5418790320 + E_Harris -501.6633376598 -6825.4798698707 + E_band -27.8834155884 -379.3733317038 + E_one_elec -203.5744480246 -2769.7724603392 + E_Hartree 123.7840339882 1684.1681836654 + E_xc -71.4833250872 -972.5805331721 + E_Ewald -350.4821832426 -4768.5547395789 + E_entropy(-TS) -0.0091848983 -0.1249669530 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 1.4799614353 20.1359083399 +---------------------------------------------------------- + +------------------------------------------------------------------------------------------- + Magnetic force (eV/uB) +------------------------------------------------------------------------------------------- + Fe -0.1674727502 -0.1674714507 -0.1674677599 + Fe -0.1685388103 -0.1685393463 -0.1685411873 +------------------------------------------------------------------------------------------- + + +------------------------------------------------------------------------------------------- +Orbital Charge Analysis Charge Mag(x) Mag(y) Mag(z) +------------------------------------------------------------------------------------------- +Fe1 + s 1.1147 0.0019 0.0019 0.0019 + p 5.9971 0.0002 0.0002 0.0002 + d 6.5877 1.2479 1.2479 1.2479 + Sum 13.6994 1.2500 1.2501 1.2501 +Fe2 + s 1.1148 0.0019 0.0019 0.0019 + p 5.9971 0.0002 0.0002 0.0002 + d 6.5911 1.2480 1.2480 1.2480 + Sum 13.7030 1.2502 1.2502 1.2502 +------------------------------------------------------------------------------------------- + +------------------------------------------------------------------------------------------- + Total Magnetism (uB) +------------------------------------------------------------------------------------------- + Fe 1.2500362016 1.2500750113 1.2500654974 + Fe 1.2501907811 1.2501525281 1.2501618807 +------------------------------------------------------------------------------------------- + + + charge density convergence is achieved + final etot is -6825.6043625 eV + + +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Fe1 -0.0821749928 -0.0641832335 0.0945557521 + Fe2 0.0821749928 0.0641832335 -0.0945557521 +------------------------------------------------------------------------------------------ + + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) + -501.66966 -501.67249 0.0028297442 297.85381 + ------------------------------------------------------------------------------------------------ + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 2 + ------------------------------------------- + Find the file, try to read charge from file. + read in fermi energy = 0 + Find the file, try to read charge from file. + read in fermi energy = 0 + Find the file, try to read charge from file. + read in fermi energy = 0 + Find the file, try to read charge from file. + read in fermi energy = 0 + first order charge density extrapolation ! + Find the file, try to read charge from file. + read in fermi energy = 0 + Find the file, try to read charge from file. + read in fermi energy = 0 + Find the file, try to read charge from file. + read in fermi energy = 0 + Find the file, try to read charge from file. + read in fermi energy = 0 + DONE : INIT SCF Time : 20.3341 (SEC) + + + PW ALGORITHM --------------- ION=3 ELEC=1 -------------------------------- +Average iterative diagonalization steps for k-points 0 is: 0 ; where current threshold is: 6.28803e-06 . +total magnetism (Bohr mag/cell) 2.45486 2.45489 2.45489 + absolute magnetism (Bohr mag/cell) = 4.36543 + Notice: Threshold on eigenvalues was too large. + hsover_error=0.32 > DRHO=0.00210159 + Origin diag_ethr = 0.01 + New diag_ethr = 6.56747e-06 +total magnetism (Bohr mag/cell) 2.45485 2.45488 2.45488 + absolute magnetism (Bohr mag/cell) = 4.36511 + + Density error is 0.00210610440114 + Error Threshold = 6.56747174472e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.6717145278 -6825.5938430078 + E_Harris -501.6715861090 -6825.5920957801 + E_Fermi 1.4832199190 20.1802422850 +---------------------------------------------------------- + + + PW ALGORITHM --------------- ION= 3 ELEC= 2-------------------------------- +Average iterative diagonalization steps for k-points 0 is: 0 ; where current threshold is: 6.56747174472e-06 . +total magnetism (Bohr mag/cell) 2.45728332606 2.45728465763 2.45728362282 + absolute magnetism (Bohr mag/cell) = 4.36144612893 + + Density error is 0.0100994423697 + Error Threshold = 6.58157625357e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.6712030534 -6825.5868840416 + E_Harris -501.8309806843 -6827.7607702341 + E_Fermi 1.4801826654 20.1389183308 +---------------------------------------------------------- + + + PW ALGORITHM --------------- ION= 3 ELEC= 3-------------------------------- +Average iterative diagonalization steps for k-points 0 is: 0 ; where current threshold is: 6.58157625357e-06 . +total magnetism (Bohr mag/cell) 2.45602003892 2.45602235568 2.45602305001 + absolute magnetism (Bohr mag/cell) = 4.36008011062 + + Density error is 0.0022259696948 + Error Threshold = 6.58157625357e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.6723719367 -6825.6027875138 + E_Harris -501.7036416542 -6826.0282338473 + E_Fermi 1.4800402952 20.1369812842 +---------------------------------------------------------- + + + PW ALGORITHM --------------- ION= 3 ELEC= 4-------------------------------- +Average iterative diagonalization steps for k-points 0 is: 0 ; where current threshold is: 6.58157625357e-06 . +total magnetism (Bohr mag/cell) 2.45568827013 2.45568820365 2.45568816609 + absolute magnetism (Bohr mag/cell) = 4.36059357058 + + Density error is 0.000113741995613 + Error Threshold = 6.58157625357e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.6725298576 -6825.6049361390 + E_KS(sigma->0) -501.6679841586 -6825.5430887303 + E_Harris -501.6890083521 -6825.8291375583 + E_band -27.8841363403 -379.3831380370 + E_one_elec -203.5689978550 -2769.6983069772 + E_Hartree 123.7762138387 1684.0617850727 + E_xc -71.4816492900 -972.5577327814 + E_Ewald -350.4801490952 -4768.5270635846 + E_entropy(-TS) -0.0090913981 -0.1236948175 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 1.4800346303 20.1369042091 +---------------------------------------------------------- + +------------------------------------------------------------------------------------------- + Magnetic force (eV/uB) +------------------------------------------------------------------------------------------- + Fe -0.1652181739 -0.1652325578 -0.1652321249 + Fe -0.1654941827 -0.1654786653 -0.1654791319 +------------------------------------------------------------------------------------------- + + +------------------------------------------------------------------------------------------- +Orbital Charge Analysis Charge Mag(x) Mag(y) Mag(z) +------------------------------------------------------------------------------------------- +Fe1 + s 1.1147 0.0019 0.0019 0.0019 + p 5.9971 0.0002 0.0002 0.0002 + d 6.5895 1.2477 1.2476 1.2476 + Sum 13.7013 1.2499 1.2498 1.2498 +Fe2 + s 1.1147 0.0019 0.0019 0.0019 + p 5.9971 0.0002 0.0002 0.0002 + d 6.5893 1.2478 1.2479 1.2479 + Sum 13.7011 1.2500 1.2500 1.2500 +------------------------------------------------------------------------------------------- + +------------------------------------------------------------------------------------------- + Total Magnetism (uB) +------------------------------------------------------------------------------------------- + Fe 1.2498513779 1.2497690096 1.2497695030 + Fe 1.2499638767 1.2500461778 1.2500456124 +------------------------------------------------------------------------------------------- + + + charge density convergence is achieved + final etot is -6825.6049361 eV + + +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Fe1 -0.0263258654 -0.0198291990 0.0328141173 + Fe2 0.0263258654 0.0198291990 -0.0328141173 +------------------------------------------------------------------------------------------ + + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) + -501.66969 -501.67253 0.0028369371 298.61093 + ------------------------------------------------------------------------------------------------ + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 3 + ------------------------------------------- + Find the file, try to read charge from file. + read in fermi energy = 0 + Find the file, try to read charge from file. + read in fermi energy = 0 + Find the file, try to read charge from file. + read in fermi energy = 0 + Find the file, try to read charge from file. + read in fermi energy = 0 + second order charge density extrapolation ! + alpha = -0.46539717 + beta = 1.4648176 + Find the file, try to read charge from file. + read in fermi energy = 0 + Find the file, try to read charge from file. + read in fermi energy = 0 + Find the file, try to read charge from file. + read in fermi energy = 0 + Find the file, try to read charge from file. + read in fermi energy = 0 + Find the file, try to read charge from file. + read in fermi energy = 0 + Find the file, try to read charge from file. + read in fermi energy = 0 + Find the file, try to read charge from file. + read in fermi energy = 0 + Find the file, try to read charge from file. + read in fermi energy = 0 + DONE : INIT SCF Time : 41.017 (SEC) + + + PW ALGORITHM --------------- ION=4 ELEC=1 -------------------------------- +Average iterative diagonalization steps for k-points 0 is: 0 ; where current threshold is: 6.58158e-06 . +total magnetism (Bohr mag/cell) 2.45395 2.45395 2.45395 + absolute magnetism (Bohr mag/cell) = 4.36621 + Notice: Threshold on eigenvalues was too large. + hsover_error=0.32 > DRHO=0.00327757 + Origin diag_ethr = 0.01 + New diag_ethr = 1.02424e-05 +total magnetism (Bohr mag/cell) 2.45393 2.45393 2.45393 + absolute magnetism (Bohr mag/cell) = 4.36585 + + Density error is 0.00328180767194 + Error Threshold = 1.02424082459e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.6714819577 -6825.5906787296 + E_Harris -501.6704871756 -6825.5771440242 + E_Fermi 1.4848945022 20.2030261586 +---------------------------------------------------------- + + + PW ALGORITHM --------------- ION= 4 ELEC= 2-------------------------------- +Average iterative diagonalization steps for k-points 0 is: 0 ; where current threshold is: 1.02424082459e-05 . +total magnetism (Bohr mag/cell) 2.45834495411 2.45824446616 2.45825644792 + absolute magnetism (Bohr mag/cell) = 4.36143824469 + + Density error is 0.00407139541475 + Error Threshold = 1.02556489748e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.6718059210 -6825.5950864757 + E_Harris -501.8968017467 -6828.6563117308 + E_Fermi 1.4803720649 20.1414952427 +---------------------------------------------------------- + + + PW ALGORITHM --------------- ION= 4 ELEC= 3-------------------------------- +Average iterative diagonalization steps for k-points 0 is: 0 ; where current threshold is: 1.02556489748e-05 . +total magnetism (Bohr mag/cell) 2.4561430127 2.4561402075 2.45614046704 + absolute magnetism (Bohr mag/cell) = 4.36006713268 + + Density error is 0.00621121698173 + Error Threshold = 1.02556489748e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.6723961915 -6825.6031175180 + E_Harris -501.7084280186 -6826.0933556758 + E_Fermi 1.4808558000 20.1480767961 +---------------------------------------------------------- + + + PW ALGORITHM --------------- ION= 4 ELEC= 4-------------------------------- +Average iterative diagonalization steps for k-points 0 is: 0 ; where current threshold is: 1.02556489748e-05 . +total magnetism (Bohr mag/cell) 2.45642597595 2.45642438896 2.45642568116 + absolute magnetism (Bohr mag/cell) = 4.36090201409 + + Density error is 0.000907798588431 + Error Threshold = 1.02556489748e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.6725094449 -6825.6046584088 + E_KS(sigma->0) -501.6682437690 -6825.5466209109 + E_Harris -501.6882798535 -6825.8192258261 + E_band -27.8806642947 -379.3358984328 + E_one_elec -203.5720364691 -2769.7396494442 + E_Hartree 123.7795681857 1684.1074233046 + E_xc -71.4830945963 -972.5773971831 + E_Ewald -350.4767334207 -4768.4805909482 + E_entropy(-TS) -0.0085313518 -0.1160749959 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 1.4811684035 20.1523299848 +---------------------------------------------------------- + +------------------------------------------------------------------------------------------- + Magnetic force (eV/uB) +------------------------------------------------------------------------------------------- + Fe -0.1614117188 -0.1614064417 -0.1614126965 + Fe -0.1590151938 -0.1590593187 -0.1590482375 +------------------------------------------------------------------------------------------- + + +------------------------------------------------------------------------------------------- +Orbital Charge Analysis Charge Mag(x) Mag(y) Mag(z) +------------------------------------------------------------------------------------------- +Fe1 + s 1.1148 0.0020 0.0020 0.0020 + p 5.9971 0.0002 0.0002 0.0002 + d 6.5942 1.2476 1.2477 1.2477 + Sum 13.7061 1.2498 1.2499 1.2499 +Fe2 + s 1.1146 0.0018 0.0018 0.0018 + p 5.9971 0.0002 0.0002 0.0002 + d 6.5847 1.2480 1.2480 1.2480 + Sum 13.6964 1.2501 1.2500 1.2500 +------------------------------------------------------------------------------------------- + +------------------------------------------------------------------------------------------- + Total Magnetism (uB) +------------------------------------------------------------------------------------------- + Fe 1.2498251342 1.2498544518 1.2498533551 + Fe 1.2500507306 1.2500181434 1.2500206507 +------------------------------------------------------------------------------------------- + + + charge density convergence is achieved + final etot is -6825.6046584 eV + + +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Fe1 -0.0441291367 -0.0281389251 0.0597264967 + Fe2 0.0441291367 0.0281389251 -0.0597264967 +------------------------------------------------------------------------------------------ + + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) + -501.66963 -501.67251 0.0028755884 302.67929 + ------------------------------------------------------------------------------------------------ + + + + + -------------------------------------------- + !FINAL_ETOT_IS -6825.60465840883 eV + -------------------------------------------- + + +TIME STATISTICS +----------------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------------------------------- + total 59.14 21 2.82 100.00 + Driver reading 0.03 1 0.03 0.05 + Input_Conv Convert 0.00 1 0.00 0.00 + Driver driver_line 59.11 1 59.11 99.95 + UnitCell check_tau 0.00 1 0.00 0.00 + PW_Basis_Sup setuptransform 0.00 1 0.00 0.01 + PW_Basis_Sup distributeg 0.00 1 0.00 0.00 + mymath heapsort 0.00 7 0.00 0.00 + PW_Basis_K setuptransform 0.00 1 0.00 0.00 + PW_Basis_K distributeg 0.00 1 0.00 0.00 + PW_Basis setup_struc_factor 0.01 4 0.00 0.01 + ppcell_vnl init 0.00 1 0.00 0.00 + ppcell_vl init_vloc 0.01 1 0.01 0.01 + ppcell_vnl init_vnl 0.03 1 0.03 0.05 + WF_atomic init_at_1 0.17 1 0.17 0.29 + wavefunc wfcinit 0.00 1 0.00 0.00 + Run_MD md_line 58.80 1 58.80 99.43 + Nose_Hoover setup 4.18 1 4.18 7.06 + MD_func force_virial 58.73 4 14.68 99.31 + ESolver_KS_PW runner 58.35 4 14.59 98.66 + H_Ewald_pw compute_ewald 0.00 4 0.00 0.01 + Charge set_rho_core 0.03 4 0.01 0.05 + PW_Basis_Sup recip2real 0.35 492 0.00 0.60 + PW_Basis_Sup gathers_scatterp 0.06 492 0.00 0.10 + Charge atomic_rho 0.09 8 0.01 0.15 + Potential init_pot 0.28 4 0.07 0.47 + Potential update_from_charge 1.36 20 0.07 2.29 + Potential cal_fixed_v 0.00 4 0.00 0.01 + PotLocal cal_fixed_v 0.00 4 0.00 0.00 + Potential cal_v_eff 1.34 20 0.07 2.27 + H_Hartree_pw v_hartree 0.04 20 0.00 0.06 + PW_Basis_Sup real2recip 0.33 648 0.00 0.56 + PW_Basis_Sup gatherp_scatters 0.03 648 0.00 0.05 + PotXC cal_v_eff 1.30 20 0.06 2.20 + XC_Functional v_xc 1.55 24 0.06 2.63 + Potential interpolate_vrs 0.01 20 0.00 0.01 + OnsiteProj cubspl_tabulate 0.09 1 0.09 0.16 + Charge_Mixing init_mixing 0.00 4 0.00 0.01 + ESolver_KS_PW hamilt2density 10.19 20 0.51 17.24 + HSolverPW solve 16.62 32 0.52 28.10 + pp_cell_vnl getvnl 0.86 330 0.00 1.46 + Structure_Factor get_sk 0.10 340 0.00 0.16 + OnsiteProj getvnl 0.00 330 0.00 0.00 + OnsiteProj tabulate_atomic 0.00 366 0.00 0.00 + WF_atomic atomic_wfc 0.01 1 0.01 0.01 + DiagoIterAssist diagH_subspace_init 0.13 1 0.13 0.23 + Operator hPsi 48.88 4254 0.01 82.65 + Operator EkineticPW 0.25 4254 0.00 0.41 + Operator VeffPW 43.72 4254 0.01 73.93 + PW_Basis_K recip2real 12.72 43840 0.00 21.51 + PW_Basis_K gathers_scatterp 1.93 43840 0.00 3.26 + PW_Basis_K real2recip 11.60 41760 0.00 19.62 + PW_Basis_K gatherp_scatters 0.85 41760 0.00 1.44 + Operator NonlocalPW 3.23 4254 0.00 5.46 + Nonlocal add_nonlocal_pp 1.98 4254 0.00 3.35 + Operator OnsiteProjPW 1.67 4254 0.00 2.82 + OnsiteProj overlap 0.82 4290 0.00 1.39 + FS_Nonlocal_tools cal_becp 0.83 4298 0.00 1.40 + OnsiteProj add_onsite_proj 0.70 4254 0.00 1.19 + DiagoIterAssist diagH_LAPACK 0.36 326 0.00 0.61 + DiagoCG diag_once 12.02 32 0.38 20.33 + DiagoCG_New spsi_func 0.11 7856 0.00 0.19 + DiagoCG_New hpsi_func 10.47 3928 0.00 17.70 + ElecStatePW psiToRho 0.90 20 0.05 1.52 + Charge_Mixing get_drho 0.10 20 0.00 0.17 + Charge_Mixing inner_product_recip_rho 0.00 20 0.00 0.01 + Charge mix_rho 0.14 12 0.01 0.24 + Charge Broyden_mixing 0.02 12 0.00 0.03 + DiagoIterAssist diagH_subspace 3.39 27 0.13 5.73 + Charge_Mixing inner_product_recip_hartree 0.01 24 0.00 0.01 + OnsiteProj cal_occupation 0.01 4 0.00 0.01 + Forces cal_force_loc 0.01 4 0.00 0.01 + Forces cal_force_ew 0.01 4 0.00 0.01 + Forces cal_force_nl 0.03 4 0.01 0.06 + FS_Nonlocal_tools cal_dbecp_f 0.04 24 0.00 0.06 + Forces cal_force_onsite 0.02 4 0.00 0.03 + Forces cal_force_cc 0.29 4 0.07 0.49 + Forces cal_force_scc 0.03 4 0.01 0.05 + Nose_Hoover first_half 0.00 3 0.00 0.00 + SpinConstrain cal_mw_from_lambda 44.69 310 0.14 75.57 + DiagoIterAssist diag_responce 37.41 298 0.13 63.25 + Nose_Hoover second_half 0.00 3 0.00 0.00 + ModuleIO write_istate_info 0.01 1 0.01 0.01 +----------------------------------------------------------------------------- + + + NAME-------------------------|MEMORY(MB)-------- +total 24.43 +Psi_PW 3.994 +DiagSub::temp 3.994 +FFT::grid 1.424 +Chg::rho 1.424 +Chg::rho_save 1.424 +Pot::veff 1.424 +Pot::veff_smooth 1.424 +VNL::vkb 1.383 + ------------- < 1.0 MB has been ignored ---------------- + ---------------------------------------------------------- + + Start Time : Fri Sep 6 10:04:51 2024 + Finish Time : Fri Sep 6 10:05:51 2024 + Total Time : 0 h 1 mins 0 secs diff --git a/tests/abacus.spin/OUT.ABACUS/running_relax.log b/tests/abacus.spin/OUT.ABACUS/running_relax.log new file mode 100644 index 000000000..d94c8f892 --- /dev/null +++ b/tests/abacus.spin/OUT.ABACUS/running_relax.log @@ -0,0 +1,1002 @@ + + ABACUS v3.7.1 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 8443c42b5 (Thu Sep 5 14:19:05 2024 +0800) + + Start Time is Fri Sep 6 09:29:43 2024 + + ------------------------------------------------------------------------------------ + + READING GENERAL INFORMATION + global_out_dir = OUT.spin/ + global_in_card = INPUT + pseudo_dir = ./ + orbital_dir = ./ + DRANK = 1 + DSIZE = 1 + DCOLOR = 1 + GRANK = 1 + GSIZE = 1 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading atom information in unitcell: | + | From the input file and the structure file we know the number of | + | different elments in this unitcell, then we list the detail | + | information for each element, especially the zeta and polar atomic | + | orbital number for each element. The total atom number is counted. | + | We calculate the nearest atom distance for each atom and show the | + | Cartesian and Direct coordinates for each atom. We list the file | + | address for atomic orbitals. The volume and the lattice vectors | + | in real and reciprocal space is also shown. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + READING UNITCELL INFORMATION + ntype = 1 + lattice constant (Bohr) = 1.88028 + lattice constant (Angstrom) = 0.995 + + READING ATOM TYPE 1 + atom label = Fe + L=0, number of zeta = 4 + L=1, number of zeta = 2 + L=2, number of zeta = 2 + L=3, number of zeta = 1 + number of atom for this type = 2 + magnetization of element 1 = [ 1.25, 1.25, 1.25 ] + + TOTAL ATOM NUMBER = 2 +DIRECT COORDINATES + atom x y z mag vx vy vz +taud_Fe1 0.0000000000 0.0000000000 0.0000000000 2.1651 0.0000000000 0.0000000000 0.0000000000 +taud_Fe2 0.5000000000 0.5000000000 0.5000000000 2.1651 0.0000000000 0.0000000000 0.0000000000 + + + + Volume (Bohr^3) = 150.259 + Volume (A^3) = 22.266 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +2.82743 +0 +0 + +0 +2.82743 +0 + +0 +0 +2.82743 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.353679 -0 +0 + -0 +0.353679 -0 + +0 -0 +0.353679 + The esolver type has been set to : ksdft_pw + + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading pseudopotentials files: | + | The pseudopotential file is in UPF format. The 'NC' indicates that | + | the type of pseudopotential is 'norm conserving'. Functional of | + | exchange and correlation is decided by 4 given parameters in UPF | + | file. We also read in the 'core correction' if there exists. | + | Also we can read the valence electrons number and the maximal | + | angular momentum used in this pseudopotential. We also read in the | + | trail wave function, trail atomic density and local-pseudopotential| + | on logrithmic grid. The non-local pseudopotential projector is also| + | read in if there is any. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is Fe.upf + pseudopotential type = NC + exchange-correlation functional = PBE + nonlocal core correction = 1 + valence electrons = 16 + lmax = 2 + number of zeta = 4 + number of projectors = 6 + L of projector = 0 + L of projector = 0 + L of projector = 1 + L of projector = 1 + L of projector = 2 + L of projector = 2 + initial pseudo atomic orbital number = 40 + NLOCAL = 108 + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of charge/potential: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane waves | + | is 'npw' in each processor. | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP THE PLANE WAVE BASIS + energy cutoff for charge/potential (unit:Ry) = 400 + fft grid for charge/potential = [ 36, 36, 36 ] + fft grid division = [ 1, 1, 1 ] + big fft grid for charge/potential = [ 36, 36, 36 ] + nbxx = 46656 + nrxx = 46656 + + SETUP PLANE WAVES FOR CHARGE/POTENTIAL + number of plane waves = 20341 + number of sticks = 885 + + PARALLEL PW FOR CHARGE/POTENTIAL + PROC COLUMNS(POT) PW + 1 885 20341 + --------------- sum ------------------- + 1 885 20341 + number of |g| = 241 + max |g| = 35.7753 + min |g| = 0 + +----------- Double Check Mixing Parameters Begin ------------ +mixing_type: broyden +mixing_beta: 0.4 +mixing_gg0: 1 +mixing_gg0_min: 0.1 +mixing_beta_mag: 1.6 +mixing_gg0_mag: 0 +mixing_ndim: 8 +----------- Double Check Mixing Parameters End ------------ + + SETUP THE ELECTRONS NUMBER + electron number of element Fe = 16 + total electron number of element Fe = 32 + AUTOSET number of electrons: = 32 + DONE : SETUP UNITCELL Time : 0.0957571 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup K-points | + | We setup the k-points according to input parameters. | + | The reduced k-points are set according to symmetry operations. | + | We treat the spin as another set of k-points. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP K-POINTS + nspin = 4 + Input type of k points = Monkhorst-Pack(Gamma) + nkstot = 1 + nkstot_ibz = 1 +K-POINTS REDUCTION ACCORDING TO SYMMETRY + IBZ DIRECT_X DIRECT_Y DIRECT_Z WEIGHT ibz2bz + 1 0.00000000 0.00000000 0.00000000 1.0000 0 + + nkstot now = 1 +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 1.0000 + + + k-point number in this process = 1 + minimum distributed K point number = 1 + +K-POINTS CARTESIAN COORDINATES + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 1.0000 + + +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 1.0000 + + DONE : INIT K-POINTS Time : 0.105664 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of wave functions: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane wave of | + | each k-point is 'npwk[ik]' in each processor | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP PLANE WAVES FOR WAVE FUNCTIONS + energy cutoff for wavefunc (unit:Ry) = 100 + fft grid for wave functions = [ 36, 36, 36 ] + number of plane waves = 2517 + number of sticks = 221 + + PARALLEL PW FOR WAVE FUNCTIONS + PROC COLUMNS(POT) PW + 1 221 2517 + --------------- sum ------------------- + 1 221 2517 + DONE : INIT PLANEWAVE Time : 0.106715 (SEC) + + occupied bands = 16 + NBANDS = 52 + + SETUP NONLOCAL PSEUDOPOTENTIALS IN PLANE WAVE BASIS + Fe non-local projectors: + projector 1 L=0 + projector 2 L=0 + projector 3 L=1 + projector 4 L=1 + projector 5 L=2 + projector 6 L=2 + TOTAL NUMBER OF NONLOCAL PROJECTORS = 36 + DONE : LOCAL POTENTIAL Time : 0.122677 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 0.153353 (SEC) + + npwx = 2517 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 1425 + dq(describe PAO in reciprocal space) = 0.01 + max q = 1204 + + number of pseudo atomic orbitals for Fe is 4 +WARNING: norm of atomic wavefunction # 2 of atomic type Fe is 0.999981, renormalized +WARNING: norm of atomic wavefunction # 3 of atomic type Fe is 0.999997, renormalized + DONE : INIT BASIS Time : 0.325415 (SEC) + + + ------------------------------------------- + STEP OF RELAXATION : 1 + ------------------------------------------- + init_chg = atomic + DONE : INIT SCF Time : 0.524608 (SEC) + + + PW ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- +total magnetism (Bohr mag/cell) 2.30943 2.30938 2.30941 + absolute magnetism (Bohr mag/cell) = 4.01976 + Notice: Threshold on eigenvalues was too large. + hsover_error=0.32 > DRHO=0.0686869 + Origin diag_ethr = 0.01 + New diag_ethr = 0.000214646 +total magnetism (Bohr mag/cell) 2.30943 2.30937 2.3094 + absolute magnetism (Bohr mag/cell) = 4.01964 + + Density error is 0.0548949686243 + Error Threshold = 0.000214646406708 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.6632803550 -6825.4790901992 + E_Harris -501.6647758269 -6825.4994371390 + E_Fermi 1.4575316668 19.8307356840 +---------------------------------------------------------- + + + PW ALGORITHM --------------- ION= 1 ELEC= 2-------------------------------- +total magnetism (Bohr mag/cell) 2.3094424965 2.30934448798 2.30941621651 + absolute magnetism (Bohr mag/cell) = 4.13707180938 + + Density error is 0.00986449919003 + Error Threshold = 0.000171546776951 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.6774595966 -6825.6720086784 + E_Harris -499.7039503033 -6798.8210372331 + E_Fermi 1.4964230898 20.3598806394 +---------------------------------------------------------- + + + PW ALGORITHM --------------- ION= 1 ELEC= 3-------------------------------- +total magnetism (Bohr mag/cell) 2.30944490813 2.30935345105 2.30940487564 + absolute magnetism (Bohr mag/cell) = 4.08853707061 + + Density error is 0.00240445773415 + Error Threshold = 3.08265599688e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.6784060189 -6825.6848854146 + E_Harris -501.4802459250 -6822.9887790210 + E_Fermi 1.4994551309 20.4011336751 +---------------------------------------------------------- + + + PW ALGORITHM --------------- ION= 1 ELEC= 4-------------------------------- +total magnetism (Bohr mag/cell) 2.30944724752 2.30935862214 2.30939736766 + absolute magnetism (Bohr mag/cell) = 4.08848804651 + + Density error is 0.00057214611471 + Error Threshold = 7.51393041921e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.6784787714 -6825.6858752634 + E_KS(sigma->0) -501.6746222162 -6825.6334041381 + E_Harris -501.6738375513 -6825.6227282240 + E_band -27.9117558414 -379.7589206280 + E_one_elec -203.4207485774 -2767.6812720784 + E_Hartree 123.6718684724 1682.6420935310 + E_xc -71.4390193374 -971.9777225215 + E_Ewald -350.4828662186 -4768.5640319440 + E_entropy(-TS) -0.0077131104 -0.1049422506 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 1.5017611709 20.4325089589 +---------------------------------------------------------- + +------------------------------------------------------------------------------------------- + Magnetic force (eV/uB) +------------------------------------------------------------------------------------------- + Fe 0.0000000000 0.0000000000 0.0000000000 + Fe 0.0000000000 0.0000000000 0.0000000000 +------------------------------------------------------------------------------------------- + + +------------------------------------------------------------------------------------------- +Orbital Charge Analysis Charge Mag(x) Mag(y) Mag(z) +------------------------------------------------------------------------------------------- +Fe1 + s 1.1149 0.0010 0.0010 0.0010 + p 5.9971 0.0002 0.0002 0.0002 + d 6.5931 1.1679 1.1678 1.1678 + Sum 13.7051 1.1691 1.1690 1.1690 +Fe2 + s 1.1150 0.0010 0.0010 0.0010 + p 5.9971 0.0002 0.0002 0.0002 + d 6.5959 1.1671 1.1671 1.1672 + Sum 13.7079 1.1683 1.1683 1.1684 +------------------------------------------------------------------------------------------- + +------------------------------------------------------------------------------------------- + Total Magnetism (uB) +------------------------------------------------------------------------------------------- + Fe 1.1690981855 1.1689596529 1.1689548475 + Fe 1.1682782547 1.1683271615 1.1683689897 +------------------------------------------------------------------------------------------- + + + charge density convergence is achieved + final etot is -6825.6858753 eV + EFERMI = 20.432508959 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 4 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (2517 pws) + 1 -67.4569 1.00000 + 2 -67.2982 1.00000 + 3 -65.2976 1.00000 + 4 -65.1287 1.00000 + 5 -33.6978 1.00000 + 6 -33.6978 1.00000 + 7 -33.6978 1.00000 + 8 -33.3602 1.00000 + 9 -33.3602 1.00000 + 10 -33.3602 1.00000 + 11 -31.4558 1.00000 + 12 -31.4557 1.00000 + 13 -31.4553 1.00000 + 14 -31.0894 1.00000 + 15 -31.0892 1.00000 + 16 -31.0888 1.00000 + 17 10.4705 1.00000 + 18 10.6689 1.00000 + 19 14.7652 1.00000 + 20 14.7654 1.00000 + 21 16.3838 1.00000 + 22 16.3838 1.00000 + 23 17.7210 1.00000 + 24 17.7211 1.00000 + 25 17.7213 1.00000 + 26 19.1329 1.00000 + 27 19.1332 1.00000 + 28 19.5268 1.00000 + 29 19.5272 1.00000 + 30 19.5274 1.00000 + 31 20.3909 0.667123 + 32 20.3910 0.666801 + 33 20.3912 0.666076 + 34 21.6006 0.00000 + 35 21.6007 0.00000 + 36 22.5186 0.00000 + 37 22.5192 0.00000 + 38 22.5194 0.00000 + 39 29.2339 0.00000 + 40 29.2339 0.00000 + 41 29.2339 0.00000 + 42 29.4154 0.00000 + 43 29.4154 0.00000 + 44 29.4155 0.00000 + 45 35.3354 0.00000 + 46 35.3355 0.00000 + 47 36.5789 0.00000 + 48 36.5789 0.00000 + 49 40.4434 0.00000 + 50 41.3886 0.00000 + 51 43.5577 0.00000 + 52 43.5578 0.00000 + + + +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Fe1 -0.0000234480 0.0000848730 0.0003959639 + Fe2 0.0000234480 -0.0000848730 -0.0003959639 +------------------------------------------------------------------------------------------ + + + Relaxation is not converged yet! +DIRECT COORDINATES + atom x y z mag vx vy vz +taud_Fe1 0.9999995833 0.0000015084 0.0000070374 2.1651 0.0000000000 0.0000000000 0.0000000000 +taud_Fe2 0.5000004167 0.4999984916 0.4999929626 2.1651 0.0000000000 0.0000000000 0.0000000000 + + + + ------------------------------------------- + STEP OF RELAXATION : 2 + ------------------------------------------- + Find the file, try to read charge from file. + read in fermi energy = 0.000000 + Find the file, try to read charge from file. + read in fermi energy = 0.000000 + Find the file, try to read charge from file. + read in fermi energy = 0.000000 + Find the file, try to read charge from file. + read in fermi energy = 0.000000 + NEW-OLD atomic charge density approx. for the potential ! + DONE : INIT SCF Time : 4.144735 (SEC) + + + PW ALGORITHM --------------- ION= 2 ELEC= 1-------------------------------- +Average iterative diagonalization steps for k-points 0 is: 0.000000 ; where current threshold is: 0.000008 . +total magnetism (Bohr mag/cell) 2.460713 2.460629 2.460667 + absolute magnetism (Bohr mag/cell) = 4.354773 + Notice: Threshold on eigenvalues was too large. + hsover_error=0.320000 > DRHO=0.001904 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000006 +total magnetism (Bohr mag/cell) 2.460685 2.460607 2.460642 + absolute magnetism (Bohr mag/cell) = 4.361930 + + Density error is 0.001992966717 + Error Threshold = 0.000005950543 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.6717345462 -6825.5941153720 + E_Harris -501.6715923037 -6825.5921800627 + E_Fermi 1.4766962002 20.0914825374 +---------------------------------------------------------- + + + PW ALGORITHM --------------- ION= 2 ELEC= 2-------------------------------- +Average iterative diagonalization steps for k-points 0 is: 0.000000000000 ; where current threshold is: 0.000005950543 . +total magnetism (Bohr mag/cell) 2.454388903679 2.454380662451 2.454379655944 + absolute magnetism (Bohr mag/cell) = 4.361912797650 + + Density error is 0.009228272161 + Error Threshold = 0.000006228021 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.6713440630 -6825.5888025749 + E_Harris -501.5133874565 -6823.4396926906 + E_Fermi 1.4801385565 20.1383181977 +---------------------------------------------------------- + + + PW ALGORITHM --------------- ION= 2 ELEC= 3-------------------------------- +Average iterative diagonalization steps for k-points 0 is: 0.000000000000 ; where current threshold is: 0.000006228021 . +total magnetism (Bohr mag/cell) 2.455337730187 2.455339212147 2.455339333866 + absolute magnetism (Bohr mag/cell) = 4.362219771057 + + Density error is 0.002195963526 + Error Threshold = 0.000006228021 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.6723554230 -6825.6025628342 + E_Harris -501.6387445550 -6825.1452635146 + E_Fermi 1.4799798703 20.1361591613 +---------------------------------------------------------- + + + PW ALGORITHM --------------- ION= 2 ELEC= 4-------------------------------- +Average iterative diagonalization steps for k-points 0 is: 0.000000000000 ; where current threshold is: 0.000006228021 . +total magnetism (Bohr mag/cell) 2.455780448000 2.455781001768 2.455780765168 + absolute magnetism (Bohr mag/cell) = 4.361708226902 + + Density error is 0.000005361548 + Error Threshold = 0.000006228021 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.6724951355 -6825.6044637205 + E_KS(sigma->0) -501.6679025517 -6825.5419784114 + E_Harris -501.6617290453 -6825.4579835487 + E_band -27.8843141296 -379.3855569848 + E_one_elec -203.5744655302 -2769.7726985160 + E_Hartree 123.7850811379 1684.1824308678 + E_xc -71.4835967872 -972.5842298408 + E_Ewald -350.4828661766 -4768.5640313736 + E_entropy(-TS) -0.0091851677 -0.1249706181 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 1.4799376237 20.1355843666 +---------------------------------------------------------- + +------------------------------------------------------------------------------------------- + Magnetic force (eV/uB) +------------------------------------------------------------------------------------------- + Fe -0.1673462642 -0.1673537756 -0.1673561712 + Fe -0.1683646747 -0.1683589722 -0.1683562492 +------------------------------------------------------------------------------------------- + + +------------------------------------------------------------------------------------------- +Orbital Charge Analysis Charge Mag(x) Mag(y) Mag(z) +------------------------------------------------------------------------------------------- +Fe1 + s 1.1147 0.0019 0.0019 0.0019 + p 5.9971 0.0002 0.0002 0.0002 + d 6.5877 1.2479 1.2479 1.2479 + Sum 13.6995 1.2501 1.2501 1.2500 +Fe2 + s 1.1148 0.0019 0.0019 0.0019 + p 5.9971 0.0002 0.0002 0.0002 + d 6.5911 1.2480 1.2480 1.2480 + Sum 13.7029 1.2502 1.2502 1.2502 +------------------------------------------------------------------------------------------- + +------------------------------------------------------------------------------------------- + Total Magnetism (uB) +------------------------------------------------------------------------------------------- + Fe 1.2500714313 1.2500616663 1.2500458747 + Fe 1.2501576398 1.2501678047 1.2501834374 +------------------------------------------------------------------------------------------- + + + charge density convergence is achieved + final etot is -6825.60446372048 eV + EFERMI = 20.13558436665 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 4 + 1/1 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (2517 pws) + 1 -67.494313 1.000000 + 2 -67.340218 1.000000 + 3 -65.146260 1.000000 + 4 -64.972269 1.000000 + 5 -34.011284 1.000000 + 6 -34.011263 1.000000 + 7 -34.011242 1.000000 + 8 -33.673639 1.000000 + 9 -33.673617 1.000000 + 10 -33.673596 1.000000 + 11 -31.014754 1.000000 + 12 -31.014713 1.000000 + 13 -31.014689 1.000000 + 14 -30.647472 1.000000 + 15 -30.647431 1.000000 + 16 -30.647407 1.000000 + 17 10.202179 1.000000 + 18 10.967145 1.000000 + 19 14.534082 1.000000 + 20 14.534103 1.000000 + 21 16.670113 1.000000 + 22 16.670140 1.000000 + 23 17.413528 1.000000 + 24 17.413556 1.000000 + 25 17.413589 1.000000 + 26 18.850839 1.000000 + 27 18.850854 1.000000 + 28 19.969576 0.957785 + 29 19.969617 0.957746 + 30 19.969666 0.957700 + 31 20.082615 0.709038 + 32 20.082645 0.708930 + 33 20.082682 0.708801 + 34 21.999005 0.000000 + 35 21.999021 0.000000 + 36 22.978862 0.000000 + 37 22.978908 0.000000 + 38 22.978962 0.000000 + 39 29.262993 0.000000 + 40 29.263007 0.000000 + 41 29.263018 0.000000 + 42 29.450239 0.000000 + 43 29.450247 0.000000 + 44 29.450271 0.000000 + 45 35.322294 0.000000 + 46 35.322339 0.000000 + 47 36.677233 0.000000 + 48 36.677283 0.000000 + 49 40.233768 0.000000 + 50 41.594113 0.000000 + 51 43.613799 0.000000 + 52 43.613882 0.000000 + + + +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Fe1 0.0000423260 0.0001601470 0.0005255426 + Fe2 -0.0000423260 -0.0001601470 -0.0005255426 +------------------------------------------------------------------------------------------ + + + Relaxation is not converged yet! +DIRECT COORDINATES + atom x y z mag vx vy vz +taud_Fe1 0.9999983331 0.0000060337 0.0000281496 2.1651 0.0000000000 0.0000000000 0.0000000000 +taud_Fe2 0.5000016669 0.4999939663 0.4999718504 2.1651 0.0000000000 0.0000000000 0.0000000000 + + + + ------------------------------------------- + STEP OF RELAXATION : 3 + ------------------------------------------- + Find the file, try to read charge from file. + read in fermi energy = 0.000000 + Find the file, try to read charge from file. + read in fermi energy = 0.000000 + Find the file, try to read charge from file. + read in fermi energy = 0.000000 + Find the file, try to read charge from file. + read in fermi energy = 0.000000 + first order charge density extrapolation ! + Find the file, try to read charge from file. + read in fermi energy = 0.000000 + Find the file, try to read charge from file. + read in fermi energy = 0.000000 + Find the file, try to read charge from file. + read in fermi energy = 0.000000 + Find the file, try to read charge from file. + read in fermi energy = 0.000000 + DONE : INIT SCF Time : 19.338131 (SEC) + + + PW ALGORITHM --------------- ION= 3 ELEC= 1-------------------------------- +Average iterative diagonalization steps for k-points 0 is: 0.000000 ; where current threshold is: 0.000006 . +total magnetism (Bohr mag/cell) 2.455075 2.455068 2.455069 + absolute magnetism (Bohr mag/cell) = 4.365921 + Notice: Threshold on eigenvalues was too large. + hsover_error=0.320000 > DRHO=0.002000 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000006 +total magnetism (Bohr mag/cell) 2.455050 2.455043 2.455045 + absolute magnetism (Bohr mag/cell) = 4.365458 + + Density error is 0.002011456982 + Error Threshold = 0.000006249033 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.6717775158 -6825.5947000038 + E_Harris -501.6716068292 -6825.5923776932 + E_Fermi 1.4833035949 20.1813807543 +---------------------------------------------------------- + + + PW ALGORITHM --------------- ION= 3 ELEC= 2-------------------------------- +Average iterative diagonalization steps for k-points 0 is: 0.000000000000 ; where current threshold is: 0.000006249033 . +total magnetism (Bohr mag/cell) 2.457174616872 2.457187849929 2.457184529753 + absolute magnetism (Bohr mag/cell) = 4.361364469883 + + Density error is 0.008790489237 + Error Threshold = 0.000006285803 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.6713261044 -6825.5885582359 + E_Harris -501.8313917187 -6827.7663626437 + E_Fermi 1.4802224904 20.1394601766 +---------------------------------------------------------- + + + PW ALGORITHM --------------- ION= 3 ELEC= 3-------------------------------- +Average iterative diagonalization steps for k-points 0 is: 0.000000000000 ; where current threshold is: 0.000006285803 . +total magnetism (Bohr mag/cell) 2.455913724950 2.455916535345 2.455916133793 + absolute magnetism (Bohr mag/cell) = 4.360083340583 + + Density error is 0.002354066573 + Error Threshold = 0.000006285803 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.6723623430 -6825.6026569852 + E_Harris -501.7081536771 -6826.0896230689 + E_Fermi 1.4800610576 20.1372637709 +---------------------------------------------------------- + + + PW ALGORITHM --------------- ION= 3 ELEC= 4-------------------------------- +Average iterative diagonalization steps for k-points 0 is: 0.000000000000 ; where current threshold is: 0.000006285803 . +total magnetism (Bohr mag/cell) 2.455552549274 2.455552935684 2.455553065202 + absolute magnetism (Bohr mag/cell) = 4.360588456959 + + Density error is 0.000003562109 + Error Threshold = 0.000006285803 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.6725119610 -6825.6046926422 + E_KS(sigma->0) -501.6679202282 -6825.5422189132 + E_Harris -501.6917485490 -6825.8664198503 + E_band -27.8833131578 -379.3719380647 + E_one_elec -203.5627195010 -2769.6128855894 + E_Hartree 123.7718909794 1684.0029695549 + E_xc -71.4811134180 -972.5504418684 + E_Ewald -350.4828655476 -4768.5640228156 + E_entropy(-TS) -0.0091834655 -0.1249474581 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 1.4799197855 20.1353416661 +---------------------------------------------------------- + +------------------------------------------------------------------------------------------- + Magnetic force (eV/uB) +------------------------------------------------------------------------------------------- + Fe -0.1657340600 -0.1657462694 -0.1657444988 + Fe -0.1661948902 -0.1661794752 -0.1661827215 +------------------------------------------------------------------------------------------- + + +------------------------------------------------------------------------------------------- +Orbital Charge Analysis Charge Mag(x) Mag(y) Mag(z) +------------------------------------------------------------------------------------------- +Fe1 + s 1.1147 0.0019 0.0019 0.0019 + p 5.9971 0.0002 0.0002 0.0002 + d 6.5891 1.2477 1.2476 1.2476 + Sum 13.7008 1.2498 1.2498 1.2498 +Fe2 + s 1.1147 0.0019 0.0019 0.0019 + p 5.9971 0.0002 0.0002 0.0002 + d 6.5897 1.2478 1.2479 1.2479 + Sum 13.7015 1.2500 1.2500 1.2500 +------------------------------------------------------------------------------------------- + +------------------------------------------------------------------------------------------- + Total Magnetism (uB) +------------------------------------------------------------------------------------------- + Fe 1.2498499353 1.2497710829 1.2497831345 + Fe 1.2499653291 1.2500441039 1.2500320770 +------------------------------------------------------------------------------------------- + + + charge density convergence is achieved + final etot is -6825.60469264220 eV + EFERMI = 20.13534166609 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 4 + 1/1 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (2517 pws) + 1 -67.494346 1.000000 + 2 -67.340195 1.000000 + 3 -65.142147 1.000000 + 4 -64.968232 1.000000 + 5 -34.009462 1.000000 + 6 -34.009434 1.000000 + 7 -34.009266 1.000000 + 8 -33.671810 1.000000 + 9 -33.671781 1.000000 + 10 -33.671615 1.000000 + 11 -31.015112 1.000000 + 12 -31.014434 1.000000 + 13 -31.014342 1.000000 + 14 -30.647876 1.000000 + 15 -30.647195 1.000000 + 16 -30.647103 1.000000 + 17 10.203611 1.000000 + 18 10.967020 1.000000 + 19 14.532886 1.000000 + 20 14.532987 1.000000 + 21 16.668995 1.000000 + 22 16.669002 1.000000 + 23 17.413224 1.000000 + 24 17.413591 1.000000 + 25 17.413900 1.000000 + 26 18.850000 1.000000 + 27 18.850124 1.000000 + 28 19.968700 0.958374 + 29 19.969266 0.957847 + 30 19.969947 0.957208 + 31 20.082043 0.710209 + 32 20.082447 0.708773 + 33 20.082779 0.707589 + 34 21.997966 0.000000 + 35 21.997988 0.000000 + 36 22.976716 0.000000 + 37 22.977326 0.000000 + 38 22.978087 0.000000 + 39 29.262086 0.000000 + 40 29.262096 0.000000 + 41 29.262190 0.000000 + 42 29.456009 0.000000 + 43 29.456271 0.000000 + 44 29.456319 0.000000 + 45 35.320363 0.000000 + 46 35.320446 0.000000 + 47 36.677678 0.000000 + 48 36.677685 0.000000 + 49 40.231928 0.000000 + 50 41.593535 0.000000 + 51 43.611156 0.000000 + 52 43.611230 0.000000 + + + +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Fe1 0.0000917195 -0.0005088150 -0.0021920644 + Fe2 -0.0000917195 0.0005088150 0.0021920644 +------------------------------------------------------------------------------------------ + + + Relaxation is not converged yet! +DIRECT COORDINATES + atom x y z mag vx vy vz +taud_Fe1 0.9999984177 0.0000055644 0.0000261275 2.1651 0.0000000000 0.0000000000 0.0000000000 +taud_Fe2 0.5000015823 0.4999944356 0.4999738725 2.1651 0.0000000000 0.0000000000 0.0000000000 + + + + + -------------------------------------------- + !FINAL_ETOT_IS -6825.6046926421959142 eV + -------------------------------------------- + + +TIME STATISTICS +----------------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------------------------------- + total 38.86 19 2.05 100.00 + Driver reading 0.02 1 0.02 0.05 + Input_Conv Convert 0.00 1 0.00 0.00 + Driver driver_line 38.84 1 38.84 99.95 + UnitCell check_tau 0.00 1 0.00 0.00 + PW_Basis_Sup setuptransform 0.00 1 0.00 0.01 + PW_Basis_Sup distributeg 0.00 1 0.00 0.00 + mymath heapsort 0.00 6 0.00 0.01 + PW_Basis_K setuptransform 0.00 1 0.00 0.00 + PW_Basis_K distributeg 0.00 1 0.00 0.00 + PW_Basis setup_struc_factor 0.00 3 0.00 0.01 + ppcell_vnl init 0.00 1 0.00 0.01 + ppcell_vl init_vloc 0.01 1 0.01 0.01 + ppcell_vnl init_vnl 0.03 1 0.03 0.08 + WF_atomic init_at_1 0.17 1 0.17 0.44 + wavefunc wfcinit 0.00 1 0.00 0.00 + Ions opt_ions 38.53 1 38.53 99.14 + ESolver_KS_PW runner 38.20 3 12.73 98.28 + H_Ewald_pw compute_ewald 0.00 3 0.00 0.01 + Charge set_rho_core 0.02 3 0.01 0.06 + PW_Basis_Sup recip2real 0.22 369 0.00 0.57 + PW_Basis_Sup gathers_scatterp 0.03 369 0.00 0.08 + Charge atomic_rho 0.07 6 0.01 0.18 + Potential init_pot 0.21 3 0.07 0.54 + Potential update_from_charge 1.03 15 0.07 2.64 + Potential cal_fixed_v 0.00 3 0.00 0.01 + PotLocal cal_fixed_v 0.00 3 0.00 0.01 + Potential cal_v_eff 1.02 15 0.07 2.62 + H_Hartree_pw v_hartree 0.02 15 0.00 0.06 + PW_Basis_Sup real2recip 0.25 486 0.00 0.64 + PW_Basis_Sup gatherp_scatters 0.02 486 0.00 0.06 + PotXC cal_v_eff 0.99 15 0.07 2.54 + XC_Functional v_xc 1.18 18 0.07 3.04 + Potential interpolate_vrs 0.01 15 0.00 0.01 + OnsiteProj cubspl_tabulate 0.09 1 0.09 0.24 + Charge_Mixing init_mixing 0.00 3 0.00 0.01 + ESolver_KS_PW hamilt2density 7.41 15 0.49 19.07 + HSolverPW solve 11.45 23 0.50 29.46 + pp_cell_vnl getvnl 0.57 213 0.00 1.46 + Structure_Factor get_sk 0.06 221 0.00 0.16 + OnsiteProj getvnl 0.00 213 0.00 0.00 + OnsiteProj tabulate_atomic 0.00 239 0.00 0.00 + WF_atomic atomic_wfc 0.01 1 0.01 0.01 + DiagoIterAssist diagH_subspace_init 0.14 1 0.14 0.35 + Operator hPsi 31.99 2952 0.01 82.32 + Operator EkineticPW 0.15 2952 0.00 0.39 + Operator VeffPW 28.61 2952 0.01 73.61 + PW_Basis_K recip2real 8.33 28782 0.00 21.42 + PW_Basis_K gathers_scatterp 1.23 28782 0.00 3.16 + PW_Basis_K real2recip 7.66 27222 0.00 19.72 + PW_Basis_K gatherp_scatters 0.58 27222 0.00 1.49 + Operator NonlocalPW 2.14 2952 0.00 5.51 + Nonlocal add_nonlocal_pp 1.30 2952 0.00 3.35 + Operator OnsiteProjPW 1.09 2952 0.00 2.79 + OnsiteProj overlap 0.55 2978 0.00 1.42 + FS_Nonlocal_tools cal_becp 0.56 2984 0.00 1.43 + OnsiteProj add_onsite_proj 0.47 2952 0.00 1.20 + DiagoIterAssist diagH_LAPACK 0.23 209 0.00 0.59 + DiagoCG diag_once 8.26 23 0.36 21.24 + DiagoCG_New spsi_func 0.07 5486 0.00 0.17 + DiagoCG_New hpsi_func 7.20 2743 0.00 18.52 + ElecStatePW psiToRho 0.63 15 0.04 1.62 + Charge_Mixing get_drho 0.07 15 0.00 0.19 + Charge_Mixing inner_product_recip_rho 0.00 15 0.00 0.01 + Charge mix_rho 0.05 9 0.01 0.14 + Charge Broyden_mixing 0.01 9 0.00 0.03 + DiagoIterAssist diagH_subspace 2.30 18 0.13 5.92 + Charge_Mixing inner_product_recip_hartree 0.00 18 0.00 0.01 + OnsiteProj cal_occupation 0.00 3 0.00 0.01 + Forces cal_force_loc 0.01 3 0.00 0.02 + Forces cal_force_ew 0.00 3 0.00 0.01 + Forces cal_force_nl 0.03 3 0.01 0.07 + FS_Nonlocal_tools cal_dbecp_f 0.03 18 0.00 0.07 + Forces cal_force_onsite 0.01 3 0.00 0.04 + Forces cal_force_cc 0.22 3 0.07 0.57 + Forces cal_force_scc 0.02 3 0.01 0.06 + SpinConstrain cal_mw_from_lambda 28.58 198 0.14 73.53 + DiagoIterAssist diag_responce 23.97 190 0.13 61.69 + ModuleIO write_istate_info 0.01 1 0.01 0.02 +----------------------------------------------------------------------------- + + + NAME-------------------------|MEMORY(MB)-------- + total 24.4333 + Psi_PW 3.9943 + DiagSub::temp 3.9943 + FFT::grid 1.4238 + Chg::rho 1.4238 + Chg::rho_save 1.4238 + Pot::veff 1.4238 + Pot::veff_smooth 1.4238 + VNL::vkb 1.3826 + ------------- < 1.0 MB has been ignored ---------------- + ---------------------------------------------------------- + + Start Time : Fri Sep 6 09:29:43 2024 + Finish Time : Fri Sep 6 09:30:22 2024 + Total Time : 0 h 0 mins 39 secs diff --git a/tests/abacus.spin/OUT.ABACUS/running_scf.log b/tests/abacus.spin/OUT.ABACUS/running_scf.log new file mode 100644 index 000000000..2e6e98cc8 --- /dev/null +++ b/tests/abacus.spin/OUT.ABACUS/running_scf.log @@ -0,0 +1,565 @@ + + ABACUS v3.7.1 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 1a7a3158b (Fri Aug 23 00:52:25 2024 +0800) + + Start Time is Fri Aug 23 16:06:02 2024 + + ------------------------------------------------------------------------------------ + + READING GENERAL INFORMATION + global_out_dir = OUT.ABACUS/ + global_in_card = INPUT + pseudo_dir = ./ + orbital_dir = ./ + DRANK = 1 + DSIZE = 16 + DCOLOR = 1 + GRANK = 1 + GSIZE = 1 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading atom information in unitcell: | + | From the input file and the structure file we know the number of | + | different elments in this unitcell, then we list the detail | + | information for each element, especially the zeta and polar atomic | + | orbital number for each element. The total atom number is counted. | + | We calculate the nearest atom distance for each atom and show the | + | Cartesian and Direct coordinates for each atom. We list the file | + | address for atomic orbitals. The volume and the lattice vectors | + | in real and reciprocal space is also shown. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + READING UNITCELL INFORMATION + ntype = 1 + lattice constant (Bohr) = 1.88028 + lattice constant (Angstrom) = 0.995 + + READING ATOM TYPE 1 + atom label = Fe + L=0, number of zeta = 4 + L=1, number of zeta = 2 + L=2, number of zeta = 2 + L=3, number of zeta = 1 + number of atom for this type = 2 + magnetization of element 1 = [ 0, 0, 2.4 ] + + TOTAL ATOM NUMBER = 2 +DIRECT COORDINATES + atom x y z mag vx vy vz +taud_Fe1 0.0500000000 0.1000000000 0.1500000000 2.4000 0.0000000000 0.0000000000 0.0000000000 +taud_Fe2 0.5000000000 0.5000000000 0.5000000000 2.4000 0.0000000000 0.0000000000 0.0000000000 + + + + Volume (Bohr^3) = 150.259 + Volume (A^3) = 22.266 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +2.82743 +0 +0 + +0 +2.82743 +0 + +0 +0 +2.82743 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.353679 -0 +0 + -0 +0.353679 -0 + +0 -0 +0.353679 + The esolver type has been set to : ksdft_pw + + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum 8255C CPU @ 2.50GHz + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading pseudopotentials files: | + | The pseudopotential file is in UPF format. The 'NC' indicates that | + | the type of pseudopotential is 'norm conserving'. Functional of | + | exchange and correlation is decided by 4 given parameters in UPF | + | file. We also read in the 'core correction' if there exists. | + | Also we can read the valence electrons number and the maximal | + | angular momentum used in this pseudopotential. We also read in the | + | trail wave function, trail atomic density and local-pseudopotential| + | on logrithmic grid. The non-local pseudopotential projector is also| + | read in if there is any. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is Fe.upf + pseudopotential type = NC + exchange-correlation functional = PBE + nonlocal core correction = 1 + valence electrons = 16 + lmax = 2 + number of zeta = 6 + number of projectors = 10 + L of projector = 0 + L of projector = 0 + L of projector = 1 + L of projector = 1 + L of projector = 1 + L of projector = 1 + L of projector = 2 + L of projector = 2 + L of projector = 2 + L of projector = 2 + initial pseudo atomic orbital number = 40 + NLOCAL = 108 + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of charge/potential: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane waves | + | is 'npw' in each processor. | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP THE PLANE WAVE BASIS + energy cutoff for charge/potential (unit:Ry) = 320 + fft grid for charge/potential = [ 32, 32, 32 ] + fft grid division = [ 1, 1, 1 ] + big fft grid for charge/potential = [ 32, 32, 32 ] + nbxx = 2048 + nrxx = 2048 + + SETUP PLANE WAVES FOR CHARGE/POTENTIAL + number of plane waves = 14531 + number of sticks = 725 + + PARALLEL PW FOR CHARGE/POTENTIAL + PROC COLUMNS(POT) PW + 1 45 909 + 2 45 909 + 3 46 908 + 4 46 908 + 5 45 909 + 6 45 909 + 7 45 909 + 8 45 909 + 9 45 909 + 10 46 908 + 11 46 908 + 12 46 908 + 13 45 907 + 14 45 907 + 15 45 907 + 16 45 907 + --------------- sum ------------------- + 16 725 14531 + number of |g| = 165 + max |g| = 28.6453 + min |g| = 0.500354 + +----------- Double Check Mixing Parameters Begin ------------ +mixing_type: broyden +mixing_beta: 0.4 +mixing_gg0: 1 +mixing_gg0_min: 0.1 +mixing_beta_mag: 1.6 +mixing_gg0_mag: 0 +mixing_ndim: 10 +----------- Double Check Mixing Parameters End ------------ + + SETUP THE ELECTRONS NUMBER + electron number of element Fe = 16 + total electron number of element Fe = 32 + AUTOSET number of electrons: = 32 + DONE : SETUP UNITCELL Time : 0.316237 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup K-points | + | We setup the k-points according to input parameters. | + | The reduced k-points are set according to symmetry operations. | + | We treat the spin as another set of k-points. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP K-POINTS + nspin = 4 + Input type of k points = Monkhorst-Pack(Gamma) + nkstot = 216 +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + + DONE : INIT K-POINTS Time : 0.376998 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of wave functions: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane wave of | + | each k-point is 'npwk[ik]' in each processor | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP PLANE WAVES FOR WAVE FUNCTIONS + energy cutoff for wavefunc (unit:Ry) = 80 + fft grid for wave functions = [ 32, 32, 32 ] + number of plane waves = 3071 + number of sticks = 253 + + PARALLEL PW FOR WAVE FUNCTIONS + PROC COLUMNS(POT) PW + 1 16 192 + 2 16 192 + 3 16 192 + 4 16 192 + 5 15 191 + 6 15 191 + 7 16 194 + 8 16 192 + 9 16 192 + 10 16 192 + 11 16 192 + 12 16 192 + 13 16 192 + 14 16 192 + 15 16 192 + 16 15 191 + --------------- sum ------------------- + 16 253 3071 + DONE : INIT PLANEWAVE Time : 0.380345 (SEC) + + occupied bands = 32 + NBANDS = 52 + + SETUP NONLOCAL PSEUDOPOTENTIALS IN PLANE WAVE BASIS + Fe non-local projectors: + projector 1 L=0 + projector 2 L=0 + projector 3 L=1 + projector 4 L=1 + projector 5 L=1 + projector 6 L=1 + projector 7 L=2 + projector 8 L=2 + projector 9 L=2 + projector 10 L=2 + TOTAL NUMBER OF NONLOCAL PROJECTORS = 68 + DONE : LOCAL POTENTIAL Time : 0.40963 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 0.443773 (SEC) + + npwx = 128 + + Warning_Memory_Consuming allocated: Psi_PW 43.875 MB + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 1425 + dq(describe PAO in reciprocal space) = 0.01 + max q = 1078 + + number of pseudo atomic orbitals for Fe is 6 + DONE : INIT BASIS Time : 0.620862 (SEC) + + + ------------------------------------------- + SELF-CONSISTENT + ------------------------------------------- + init_chg = atomic + DONE : INIT SCF Time : 0.761759 (SEC) + + + PW ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- +total magnetism (Bohr mag/cell) -8.56154e-05 -3.16838e-05 3.87672 + absolute magnetism (Bohr mag/cell) = 3.90219 + Notice: Threshold on eigenvalues was too large. + hsover_error=0.32 > DRHO=0.0810864 + Origin diag_ethr = 0.01 + New diag_ethr = 0.000253395 +total magnetism (Bohr mag/cell) -9.09654e-05 -3.00029e-05 3.87658 + absolute magnetism (Bohr mag/cell) = 3.90286 + + Density error is 0.0818013187196 + Error Threshold = 0.000253394954616 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.1638820263 -6818.6844273569 + E_Harris -501.1650591987 -6818.7004436094 + E_Fermi 1.4203911993 19.3254136999 +---------------------------------------------------------- + + + PW ALGORITHM --------------- ION= 1 ELEC= 2-------------------------------- +total magnetism (Bohr mag/cell) -2.92622585913e-05 -0.000266812474323 3.65800660509 + absolute magnetism (Bohr mag/cell) = 3.88387266047 + + Density error is 0.0165562104235 + Error Threshold = 0.000255629120999 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.1785311471 -6818.8837388713 + E_Harris -501.4729927600 -6822.8900946492 + E_Fermi 1.4123735299 19.2163277107 +---------------------------------------------------------- + + + PW ALGORITHM --------------- ION= 1 ELEC= 3-------------------------------- +total magnetism (Bohr mag/cell) -1.41288005953e-05 -0.000388528787066 3.72548472333 + absolute magnetism (Bohr mag/cell) = 3.91023806289 + + Density error is 0.00318633115585 + Error Threshold = 5.17381575736e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.1785047719 -6818.8833800180 + E_Harris -501.0742053019 -6817.4643129270 + E_Fermi 1.4117399370 19.2077072372 +---------------------------------------------------------- + + + PW ALGORITHM --------------- ION= 1 ELEC= 4-------------------------------- +total magnetism (Bohr mag/cell) 2.26526732328e-05 -0.000450436470697 3.73775099313 + absolute magnetism (Bohr mag/cell) = 3.92308219614 + + Density error is 0.000165938860835 + Error Threshold = 9.95728486202e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.1804562269 -6818.9099309251 + E_Harris -501.0912756169 -6817.6965664782 + E_Fermi 1.4131895976 19.2274308815 +---------------------------------------------------------- + + + PW ALGORITHM --------------- ION= 1 ELEC= 5-------------------------------- + +total magnetism (Bohr mag/cell) -0.000682480084963 -0.000407948602903 4.47635324671 + absolute magnetism (Bohr mag/cell) = 4.82248432181 + + Density error is 6.61858307885e-09 + Error Threshold = 5.40730613116e-10 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -501.1664531630 -6818.7194094666 + E_KS(sigma->0) -501.1658847659 -6818.7116760274 + E_Harris -501.1680065331 -6818.7405441510 + E_band -30.1701507306 -410.4859594555 + E_one_elec -214.9321986489 -2924.3025852934 + E_Hartree 128.2299640744 1744.6581657467 + E_xc -71.3503189041 -970.7708912124 + E_Ewald -343.2422281761 -4670.0500974110 + E_entropy(-TS) -0.0011367942 -0.0154668785 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 1.4108073605 19.1950188828 +---------------------------------------------------------- + +------------------------------------------------------------------------------------------- + Total Magnetism (uB) +------------------------------------------------------------------------------------------- + Fe -0.0000002724 -0.0000001728 2.4000001004 + Fe -0.0000003180 -0.0000002299 2.3999994597 +------------------------------------------------------------------------------------------- + +------------------------------------------------------------------------------------------- + Magnetic force (eV/uB) +------------------------------------------------------------------------------------------- + Fe -0.0000175013 -0.0000418680 -0.3669618965 + Fe -0.0000161517 -0.0000195198 -0.3669821632 +------------------------------------------------------------------------------------------- + +Charge and Mag of Atom 0 + Orbital 1 Charge: 1.99985926204 Mag: -8.50835272933e-09 -8.84955876115e-09 2.84869655853e-06 + Orbital 2 Charge: 5.99701367096 Mag: -2.18088393737e-07 -2.40618119919e-07 0.000105269162551 + Orbital 3 Charge: 6.37379729477 Mag: -4.581340875e-08 7.66548679323e-08 2.39989198254 +Sum of atom 0 is: 14.3706702278 -2.72410155216e-07 -1.72812810748e-07 2.4000001004 +Charge and Mag of Atom 1 + Orbital 1 Charge: 1.99985925962 Mag: -6.91586723071e-09 -8.93979594505e-09 2.85090960195e-06 + Orbital 2 Charge: 5.99701367924 Mag: -2.16539560943e-07 -2.55979271358e-07 0.000105265428294 + Orbital 3 Charge: 6.37381969542 Mag: -9.45758719447e-08 3.50118887944e-08 2.3998913434 +Sum of atom 1 is: 14.3706926343 -3.18031300118e-07 -2.29907178509e-07 2.39999945974 + + charge density convergence is achieved + final etot is -6818.7194095 eV + EFERMI = 19.195018883 eV + +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Fe1 -0.0000234480 0.0000848730 0.0003959639 + Fe2 0.0000234480 -0.0000848730 -0.0003959639 +------------------------------------------------------------------------------------------ + + -------------------------------------------- + !FINAL_ETOT_IS -6818.719409466637 eV + -------------------------------------------- + + +TIME STATISTICS +---------------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +---------------------------------------------------------------------------- + total 563.56 15 37.57 100.00 + Driver reading 0.11 1 0.11 0.02 + Input_Conv Convert 0.00 1 0.00 0.00 + Driver driver_line 563.45 1 563.45 99.98 + UnitCell check_tau 0.00 1 0.00 0.00 + PW_Basis_Sup setuptransform 0.06 1 0.06 0.01 + PW_Basis_Sup distributeg 0.00 1 0.00 0.00 + mymath heapsort 0.00 3 0.00 0.00 + PW_Basis_K setuptransform 0.00 1 0.00 0.00 + PW_Basis_K distributeg 0.00 1 0.00 0.00 + PW_Basis setup_struc_factor 0.00 1 0.00 0.00 + ppcell_vnl init 0.00 1 0.00 0.00 + ppcell_vl init_vloc 0.02 1 0.02 0.00 + ppcell_vnl init_vnl 0.03 1 0.03 0.01 + WF_atomic init_at_1 0.18 1 0.18 0.03 + wavefunc wfcinit 0.00 1 0.00 0.00 + Ions opt_ions 562.87 1 562.87 99.88 + ESolver_KS_PW runner 562.87 1 562.87 99.88 + H_Ewald_pw compute_ewald 0.00 1 0.00 0.00 + Charge set_rho_core 0.01 1 0.01 0.00 + PW_Basis_Sup recip2real 0.03 202 0.00 0.00 + PW_Basis_Sup gathers_scatterp 0.01 202 0.00 0.00 + Charge atomic_rho 0.00 1 0.00 0.00 + Potential init_pot 0.01 1 0.01 0.00 + Potential update_from_charge 0.07 13 0.01 0.01 + Potential cal_fixed_v 0.00 1 0.00 0.00 + PotLocal cal_fixed_v 0.00 1 0.00 0.00 + Potential cal_v_eff 0.06 13 0.00 0.01 + H_Hartree_pw v_hartree 0.00 13 0.00 0.00 + PW_Basis_Sup real2recip 0.02 247 0.00 0.00 + PW_Basis_Sup gatherp_scatters 0.02 247 0.00 0.00 + PotXC cal_v_eff 0.06 13 0.00 0.01 + XC_Functional v_xc 0.06 13 0.00 0.01 + Potential interpolate_vrs 0.00 13 0.00 0.00 + OnsiteProj init_k_stage0 0.08 1 0.08 0.01 + Charge_Mixing init_mixing 0.00 2 0.00 0.00 + ESolver_KS_PW hamilt2density 184.77 13 14.21 32.79 + HSolverPW solve 287.77 21 13.70 51.06 + pp_cell_vnl getvnl 4.21 21384 0.00 0.75 + Structure_Factor get_sk 2.26 492264 0.00 0.40 + OnsiteProj getvnl 3.45 21384 0.00 0.61 + OnsiteProj init_k 4.11 26136 0.00 0.73 + OnsiteProj init_k_stage1 1.73 26136 0.00 0.31 + OnsiteProj init_k_stage2 2.37 26136 0.00 0.42 + WF_atomic atomic_wfc 0.10 216 0.00 0.02 + DiagoDavid diag_mock 259.79 4536 0.06 46.10 + DiagoDavid first 83.93 4536 0.02 14.89 + David spsi_func 1.10 1075598 0.00 0.20 + DiagoDavid SchmidtOrth 14.54 537799 0.00 2.58 + David hpsi_func 149.60 14979 0.01 26.55 + Operator hPsi 396.41 31827 0.01 70.34 + Operator EkineticPW 2.03 31827 0.00 0.36 + Operator VeffPW 344.42 31827 0.01 61.12 + PW_Basis_K recip2real 183.20 3119822 0.00 32.51 + PW_Basis_K gathers_scatterp 160.47 3119822 0.00 28.47 + PW_Basis_K real2recip 155.75 2827790 0.00 27.64 + PW_Basis_K gatherp_scatters 136.28 2827790 0.00 24.18 + Operator NonlocalPW 42.43 31827 0.00 7.53 + Nonlocal add_nonlocal_pp 34.57 31827 0.00 6.13 + Operator OnsiteProjPW 7.38 31827 0.00 1.31 + OnsiteProj add_onsite_proj 7.35 31827 0.00 1.30 + OnsiteProj overlap 5.91 36579 0.00 1.05 + DiagoDavid cal_elem 35.38 14979 0.00 6.28 + DiagoDavid diag_zhegvx 51.18 14979 0.00 9.08 + DiagoDavid cal_grad 101.08 10443 0.01 17.94 + DiagoDavid check_update 0.01 10443 0.00 0.00 + DiagoDavid last 1.75 4536 0.00 0.31 + ElecStatePW psiToRho 18.60 13 1.43 3.30 + Charge_Mixing get_drho 0.01 13 0.00 0.00 + Charge_Mixing inner_product_recip_rho 0.00 13 0.00 0.00 + Charge mix_rho 0.01 10 0.00 0.00 + Charge Broyden_mixing 0.01 10 0.00 0.00 + Charge_Mixing inner_product_recip_hartree 0.00 48 0.00 0.00 + SpinConstrain cal_mw_from_lambda 377.05 86 4.38 66.90 + DiagoIterAssist diag_responce 266.63 16848 0.02 47.31 + DiagoIterAssist diagH_LAPACK 12.16 16848 0.00 2.16 + OnsiteProj cal_occupation 0.06 1 0.06 0.01 + ModuleIO write_istate_info 0.07 1 0.07 0.01 +---------------------------------------------------------------------------- + + + NAME-------------------------|MEMORY(MB)-------- + total 786.3 + Psi_PW 668.8 + DAV::basis 12.38 + DAV::hpsi 12.38 + DAV::spsi 12.38 + DAV::hcc 10.56 + DAV::scc 10.56 + DAV::vcc 10.56 + MTransOp 10.56 + PW_B_K::gcar 9.645 + PW_B_K::gk2 3.215 + DiagSub::temp 3.096 + VNL::tab 2.632 + VNL::vkb 2.024 + Nonlocal::becp 1.727 + Nonlocal::ps 1.727 + VNL::tab_at 1.579 + FFT::grid 1.000 + Chg::rho 1.000 + Chg::rho_save 1.000 + Pot::veff 1.000 + Pot::veff_smooth 1.000 + ------------- < 1.0 MB has been ignored ---------------- + ---------------------------------------------------------- + + Start Time : Fri Aug 23 16:06:02 2024 + Finish Time : Fri Aug 23 16:15:04 2024 + Total Time : 0 h 9 mins 2 secs diff --git a/tests/abacus.spin/STRU b/tests/abacus.spin/STRU new file mode 100644 index 000000000..6ec77f1af --- /dev/null +++ b/tests/abacus.spin/STRU @@ -0,0 +1,21 @@ +ATOMIC_SPECIES +Fe 55.845 Fe.upf + +NUMERICAL_ORBITAL +Fe_gga_10au_200.0Ry_4s2p2d1f.orb + +LATTICE_CONSTANT +1.880277359 +LATTICE_VECTORS + 2.8274254848 0.0000000000 0.0000000000 #latvec1 + 0.0000000000 2.8274254848 0.0000000000 #latvec2 + 0.0000000000 0.0000000000 2.8274254848 #latvec3 + +ATOMIC_POSITIONS +Direct + +Fe #label +1 #magnetism +2 #number of atoms + 0.0500000000 0.100000000 0.1500000000 mag 0 0 2.4 sc 1 1 1 + 0.5000000000 0.5000000000 0.5000000000 mag 0 0 2.4 sc 1 1 1 diff --git a/tests/abacus.spin/STRU.spin b/tests/abacus.spin/STRU.spin new file mode 100644 index 000000000..340430c90 --- /dev/null +++ b/tests/abacus.spin/STRU.spin @@ -0,0 +1,24 @@ +ATOMIC_SPECIES +Fe 55.845 Fe.upf + +NUMERICAL_ORBITAL +Fe_gga_10au_200.0Ry_4s2p2d1f.orb + +LATTICE_CONSTANT +1.880277359 +LATTICE_VECTORS + 2.8274254848 0.0000000000 0.0000000000 #latvec1 + 0.0000000000 2.8274254848 0.0000000000 #latvec2 + 0.0000000000 0.0000000000 2.8274254848 #latvec3 + +ATOMIC_POSITIONS +Direct + +Fe #label +1 #magnetism +4 #number of atoms + 0.0000000000 0.000000000 0.000000000 mag 0 0 2 + 0.1000000000 0.1000000000 0.1000000000 mag 3 + 0.2000000000 0.2000000000 0.2000000000 mag 3 angle1 90 + 0.3000000000 0.3000000000 0.3000000000 mag 3 4 0 angle1 90 angle2 90 + diff --git a/tests/amber/corr/dataset/C6H11HW192O6OW96P1/nopbc b/tests/amber/corr/dataset/C6H11HW192O6OW96P1/nopbc new file mode 100644 index 000000000..e69de29bb diff --git a/tests/amber/corr/dataset/C6H11HW192O6OW96P1/set.000/box.npy 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IO ======================================= + irest = 0 ! 0 = start, 1 = restart + ntx = 1 ! 1 = start, 5 = restart + ntxo = 1 ! read/write rst as formatted file + iwrap = 1 ! wrap crds to unit cell + ioutfm = 1 ! write mdcrd as netcdf + imin = 6 + ntmin = 0 + ntpr = 1 + ntwr = 0 + ntwx = 0 + ntwf = 1 + ntwe = 1 +! DYNAMICS ================================= + nstlim = 100000 ! number of time steps + dt = 0.001 ! ps/step + ntb = 1 ! 1=NVT periodic, 2=NPT periodic, 0=no box +! TEMPERATURE ============================== + temp0 = 298 ! target temp + gamma_ln = 5.0 ! Langevin collision freq + ntt = 3 ! thermostat (3=Langevin) +! PRESSURE ================================ + ntp = 0 ! 0=no scaling, 1=isotropic, 2=anisotropic +! SHAKE ==================================== + ntc = 2 ! 1=no shake, 2=HX constrained, 3=all constrained +noshakemask = ":1" ! do not shake these + ntf = 1 ! 1=cpt all bond E, 2=ignore HX bond E, 3=ignore all bond E +! MISC ===================================== + cut = 9.0 + ifqnt = 1 + ig = -1 + nmropt = 0 +/ +&wt +type='DUMPFREQ', istep1=50 +&end +&wt + type='END', +&end +DISANG=TEMPLATE.disang +DUMPAVE=TEMPLATE.dumpave + +&ewald + dsum_tol = 1.e-6 +/ + +&qmmm + qm_theory = 'DFTB' + qmmask = ':1' + qmcharge = -2 + spin = 1 + qmshake = 0 + qm_ewald = 1 + qmmm_switch = 1 + scfconv = 1.e-10 + verbosity = 0 + tight_p_conv = 1 + diag_routine = 0 + pseudo_diag = 1 + dftb_maxiter = 100 +/ + +&ml + iml=0 + mlmask=":1" + rcut = 6.0 + ! intermask=":1<:5.0 &! (@%EP|:1)" + intrafile="" + interfile="" +/ + + +-------------------------------------------------------------------------------- + 1. RESOURCE USE: +-------------------------------------------------------------------------------- + +| Flags: MPI + getting new box info from bottom of inpcrd +| INFO: Old style inpcrd file read + +| peek_ewald_inpcrd: Box info found +|Largest sphere to fit in unit cell has radius = 17.469 +| New format PARM file being parsed. +| Version = 1.000 Date = 12/18/19 Time = 12:31:47 + NATOM = 6064 NTYPES = 9 NBONH = 4541 MBONA = 1523 + NTHETH = 27 MTHETA = 18 NPHIH = 43 MPHIA = 33 + NHPARM = 0 NPARM = 0 NNB = 10689 NRES = 1511 + NBONA = 1523 NTHETA = 18 NPHIA = 33 NUMBND = 10 + NUMANG = 14 NPTRA = 16 NATYP = 9 NPHB = 1 + IFBOX = 1 NMXRS = 24 IFCAP = 0 NEXTRA = 1510 + NCOPY = 0 + + +| Memory Use Allocated +| Real 1297647 +| Hollerith 19705 +| Integer 187514 +| Max Pairs 3228473 +| nblistReal 72768 +| nblist Int 230220 +| Total 25026 kbytes + +| Note: 1-4 EEL scale factors are being read from the topology file. + +| Note: 1-4 VDW scale factors are being read from the topology file. +| Duplicated 0 dihedrals +| Duplicated 0 dihedrals +LOADING THE QUANTUM ATOMS AS GROUPS + Mask :1; matches 24 atoms + + BOX TYPE: RECTILINEAR +Note: ig = -1. Setting random seed to 852845 based on wallclock time in microseconds + and disabling the synchronization of random numbers between tasks + to improve performance. + +-------------------------------------------------------------------------------- + 2. CONTROL DATA FOR THE RUN +-------------------------------------------------------------------------------- + +MOL + +General flags: + imin = 6, nmropt = 0 + +Nature and format of input: + ntx = 1, irest = 0, ntrx = 1 + +Nature and format of output: + ntxo = 1, ntpr = 1, ntrx = 1, ntwr = 100000 + iwrap = 1, ntwx = 0, ntwv = 0, ntwe = 1 + ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 + ntwf = 1 + +Potential function: + ntf = 1, ntb = 1, igb = 0, nsnb = 25 + ipol = 0, gbsa = 0, iesp = 0 + dielc = 1.00000, cut = 9.00000, intdiel = 1.00000 + +Frozen or restrained atoms: + ibelly = 0, ntr = 0 + +Energy minimization: + maxcyc = 1, ncyc = 10, ntmin = 0 + dx0 = 0.01000, drms = 0.00010 + +SHAKE: + ntc = 2, jfastw = 0 + tol = 0.00001 + +Extra-points options: + frameon = 1, chngmask= 1 + +Ewald parameters: + verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 + vdwmeth = 1, eedmeth = 1, netfrc = 0 + Box X = 34.938 Box Y = 37.118 Box Z = 35.431 + Alpha = 90.000 Beta = 90.000 Gamma = 90.000 + NFFT1 = 36 NFFT2 = 40 NFFT3 = 36 + Cutoff= 9.000 Tol =0.100E-05 + Ewald Coefficient = 0.34883 + Interpolation order = 4 + +QMMM options: + ifqnt = True nquant = 24 + qmgb = 0 qmcharge = -2 adjust_q = 2 + spin = 1 qmcut = 9.0000 qmshake = 0 + qmmm_int = 1 + lnk_atomic_no = 1 lnk_dis = 1.0900 lnk_method = 1 + qm_theory = DFTB verbosity = 0 + qmqmdx = Analytical + tight_p_conv = True (converge density to SCFCRT) + scfconv = 0.100E-09 itrmax = 1000 + printcharges = False printdipole = False peptide_corr = False + qmmmrij_incore = False + qmqm_erep_incore = False + pseudo_diag = False + diag_routine = 0 + qm_ewald = 1 qm_pme = True + kmaxqx = 8 kmaxqy = 8 kmaxqz = 8 ksqmaxq = 100 + qmmm_switch = True r_switch_lo = 7.0000 r_switch_hi = 9.0000 + +| MPI Timing options: +| profile_mpi = 0 + +Noshake mask :1; matches 24 atoms + Removing shake constraints from H5' Q01 1 -- C4' Q01 1 + Removing shake constraints from C4' Q01 1 -- H4' Q01 1 + Removing shake constraints from C1' Q01 1 -- H1' Q01 1 + Removing shake constraints from C1' Q01 1 -- H9 Q01 1 + Removing shake constraints from C3' Q01 1 -- H3' Q01 1 + Removing shake constraints from C2' Q01 1 -- H2' Q01 1 + Removing shake constraints from C Q01 1 -- H Q01 1 + Removing shake constraints from C Q01 1 -- H6 Q01 1 + Removing shake constraints from C5 Q01 1 -- H7 Q01 1 + Removing shake constraints from C5 Q01 1 -- H8 Q01 1 + Removing shake constraints from C5 Q01 1 -- H10 Q01 1 +| EXTRA_PTS, trim_bonds: num bonds BEFORE trim = 4541 0 +| EXTRA_PTS, trim_bonds: num bonds AFTER trim = 4541 0 +| EXTRA_PTS, trim_bonds: num bonds BEFORE trim = 1523 0 +| EXTRA_PTS, trim_bonds: num bonds AFTER trim = 13 0 +| EXTRA_PTS, trim_theta: num angle BEFORE trim = 27 0 +| EXTRA_PTS, trim_theta: num angle AFTER trim = 27 0 +| EXTRA_PTS, trim_theta: num angle BEFORE trim = 18 0 +| EXTRA_PTS, trim_theta: num angle AFTER trim = 18 0 +| EXTRA_PTS, trim_phi: num diheds BEFORE trim = 43 0 +| EXTRA_PTS, trim_phi: num diheds AFTER trim = 43 0 +| EXTRA_PTS, trim_phi: num diheds BEFORE trim = 33 0 +| EXTRA_PTS, trim_phi: num diheds AFTER trim = 33 0 + +-------------------------------------------------------------------------------- + 3. ATOMIC COORDINATES AND VELOCITIES +-------------------------------------------------------------------------------- + +MOL + begin time read from input coords = 3.000 ps + + Number of triangulated 3-point waters found: 1510 +| Atom division among processors: +| 0 6064 + +|QMMM: Running QMMM calculation in parallel mode on 1 threads. +|QMMM: All atom division among threads: +|QMMM: Start End Count +|QMMM: Thread( 0): 1-> 6064 ( 6064) + +|QMMM: Quantum atom + link atom division among threads: +|QMMM: Start End Count +|QMMM: Thread( 0): 1-> 24 ( 24) + + Sum of charges from parm topology file = -1.99999834 + Assuming uniform neutralizing plasma +| Running AMBER/MPI version on 1 nodes + +QMMM: ADJUSTING CHARGES +QMMM: ---------------------------------------------------------------------- +QMMM: adjust_q = 2 +QMMM: Uniformly adjusting the charge of MM atoms to conserve total charge. +QMMM: qm_charge = -2 +QMMM: QM atom RESP charge sum (inc MM link) = -2.000 +QMMM: Adjusting each MM atom resp charge by = -0.000 +QMMM: Sum of MM + QM region is now = -2.000 +QMMM: ---------------------------------------------------------------------- + POST-PROCESSING OF TRAJECTORY ENERGIES +TRAJENE: Original NFFTs: 36 40 36 +Warning: In netcdf file, expected angstrom for attribute units, got Angstrom +Warning: NetCDF trajectory has no time values. +TRAJENE: Frames in trajectory= 1 +TRAJENE: Atoms in trajectory= 6064 +MOL +minimizing coord set # 1 +| # of SOLUTE degrees of freedom (RNDFP): 13662. +| # of SOLVENT degrees of freedom (RNDFS): 0. +| QMSHAKE_NOSHAKEMASK_OVERLAP = 11 +| NDFMIN = 13662. NUM_NOSHAKE = 11 CORRECTED RNDFP = 13662. +| TOTAL # of degrees of freedom (RNDF) = 13662. + --------------------------------------------------- + APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION + using 5000.0 points per unit in tabled values + TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff +| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 +| CHECK d/dx switch(x): max rel err = 0.8987E-11 at 2.875760 + --------------------------------------------------- +| Local SIZE OF NONBOND LIST = 2219590 +| TOTAL SIZE OF NONBOND LIST = 2219590 + +|QMMM: KVector division among threads: +|QMMM: Start End Count +|QMMM: Thread( 0): 1-> 1898 ( 1898) + +QMMM: Link Atom Information +QMMM: ------------------------------------------------------------------------ +QMMM: nlink = 0 +QMMM: ------------------------------------------------------------------------ + + QMMM: QM Region Cartesian Coordinates (*=link atom) + QMMM: QM_NO. MM_NO. ATOM X Y Z + QMMM: 1 1 H 1.4199 0.2505 -1.5901 + QMMM: 2 2 C 0.6390 -0.3668 -1.0207 + QMMM: 3 3 H -0.2670 0.1992 -1.1336 + QMMM: 4 4 O 0.3743 -1.6698 -1.6440 + QMMM: 5 5 C 0.3718 -2.7743 -0.6516 + QMMM: 6 6 H -0.6029 -3.2804 -0.6260 + QMMM: 7 7 H 1.2299 -3.4106 -0.9196 + QMMM: 8 8 C 1.0149 -0.6528 0.4172 + QMMM: 9 9 H 2.1218 -0.5109 0.5648 + QMMM: 10 10 C 0.5383 -2.1396 0.6797 + QMMM: 11 11 H 1.3413 -2.6517 1.2362 + QMMM: 12 12 O -0.6515 -2.1888 1.5198 + QMMM: 13 13 O 0.4686 0.3614 1.2942 + QMMM: 14 14 P -0.9068 1.2758 1.1578 + QMMM: 15 15 O -2.1218 0.9157 0.2421 + QMMM: 16 16 O -1.3218 1.6870 2.5626 + QMMM: 17 17 O -0.1949 2.6463 0.4452 + QMMM: 18 18 C 0.8226 2.5014 -0.5374 + QMMM: 19 19 H 1.4020 1.5955 -0.2371 + QMMM: 20 20 H 1.4801 3.4106 -0.4695 + QMMM: 21 21 C 0.1626 2.3554 -1.9216 + QMMM: 22 22 H 0.6786 1.6795 -2.5626 + QMMM: 23 23 H -0.8304 1.8861 -1.7125 + QMMM: 24 24 H 0.1156 3.3118 -2.4058 + +-------------------------------------------------------------------------------- + 3.1 QM CALCULATION INFO +-------------------------------------------------------------------------------- + +| QMMM: Citation for AMBER QMMM Run: +| QMMM: R.C. Walker, M.F. Crowley and D.A. Case, J. COMP. CHEM. 29:1019, 2008 + +| QMMM: DFTB Calculation - Additional citation for AMBER DFTB QMMM Run: +| QMMM: Seabra, G.M., Walker, R.C. et al., J. PHYS. CHEM. A., 111, 5655, (2007) + +| QMMM: Please cite also the appropriate references for the DFTB parameters +| QMMM: that you are using (see the manual and www.dftb.org). + + +QMMM: SINGLET STATE CALCULATION +QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 39 + DFTB: Number of atom types = 4 + + Parameter files: + TYP (AT) TYP (AT) SK integral FILE +| 1 1 (H ) 1 (H ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/H-H.skf +| 2 1 (H ) 2 (C ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/H-C.skf +| 3 1 (H ) 3 (O ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/H-O.skf +| 4 1 (H ) 4 (P ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/H-P.skf +| 5 2 (C ) 1 (H ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/C-H.skf +| 6 2 (C ) 2 (C ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/C-C.skf +| 7 2 (C ) 3 (O ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/C-O.skf +| 8 2 (C ) 4 (P ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/C-P.skf +| 9 3 (O ) 1 (H ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/O-H.skf +| 10 3 (O ) 2 (C ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/O-C.skf +| 11 3 (O ) 3 (O ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/O-O.skf +| 12 3 (O ) 4 (P ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/O-P.skf +| 13 4 (P ) 1 (H ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/P-H.skf +| 14 4 (P ) 2 (C ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/P-C.skf +| 15 4 (P ) 3 (O ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/P-O.skf +| 16 4 (P ) 4 (P ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/P-P.skf + +| QMMM: Estimated QM Dynamic Memory Usage (per thread) +| QMMM: --------------------------------------------------- +| QMMM: QM Atom Type Info : 880 bytes +| QMMM: QM RESP Charge Storage : 192 bytes +| QMMM: QM Atom Number List : 96 bytes +| QMMM: Link Atom Pairs : 0 bytes +| QMMM: QM Atomic Number List : 96 bytes +| QMMM: QM-MM Pair List : 24164 bytes +| QMMM: QM Atom Mask : 12128 bytes +| QMMM: QM Coordinate Arrays : 194624 bytes +| QMMM: Scaled MM Charge Array : 48512 bytes +| QMMM: SCF Mulliken Charge Storage : 192 bytes +| QMMM: QM Ewald Arrays : 2293168 bytes +| QMMM: QM Force Arrays : 146112 bytes +| QMMM: Density Matrix : 16128 bytes +| QMMM: Density Matrix Copies : 16632 bytes +| QMMM: Fock2 Density Matrix Workspace : 3072 bytes +| QMMM: Fock Matrix : 16128 bytes +| QMMM: Eigen Vector Storage : 0 bytes +| QMMM: QM-QM Elec Repulsion Integrals : 0 bytes +| QMMM: QM 2-Elec Repulsion Integrals : 74280 bytes +| QMMM: 1-Electron Matrix : 16128 bytes +| QMMM: _REAL_ parameter storage : 3456 bytes +| QMMM: integer parameter storage : 792 bytes +| QMMM: QM-MM RIJ Eqns storage : 0 bytes +| QMMM: _REAL_ Scratch arrays : 210176 bytes +| QMMM: Integer Scratch arrays : 72960 bytes +| QMMM: --------------------------------------------------- +| QMMM: Total Dynamic Memory Usage: 3.004 Mb + +-------------------------------------------------------------------------------- + 4. RESULTS +-------------------------------------------------------------------------------- + + + NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 + Etot = -19804.0879 EKtot = 0.0000 EPtot = -19804.0879 + BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 + 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3102.9714 + EELEC = -19794.6219 EHBOND = 0.0000 RESTRAINT = 0.0000 + DFTBESCF= -3112.4374 + Ewald error estimate: 0.1960E-01 + ------------------------------------------------------------------------------ + +minimization completed, EELEC= 2.3239227148978123-310 RMS= 0.232392-309 +minimization completed, ENE= 0.0000000000000000E+00 RMS= 0.232392-309 +TRAJENE: Trajectory file ended +TRAJENE: Trajene complete. + +-------------------------------------------------------------------------------- + 5. TIMINGS +-------------------------------------------------------------------------------- + +| Read coords time 0.01 ( 0.93% of Total) +| Fast Water setup 0.00 ( 0.01% of Total) +| Build the list 0.21 (93.99% of List ) +| Other 0.01 ( 6.01% of List ) +| List time 0.23 (55.71% of Nonbo) +| Short_ene time 0.16 (99.41% of Direc) +| Other 0.00 ( 0.59% of Direc) +| Direct Ewald time 0.16 (86.87% of Ewald) +| Adjust Ewald time 0.00 ( 0.20% of Ewald) +| Self Ewald time 0.00 ( 0.01% of Ewald) +| Fill Bspline coeffs 0.00 ( 5.23% of Recip) +| Fill charge grid 0.00 (12.87% of Recip) +| Scalar sum 0.01 (28.83% of Recip) +| Grad sum 0.00 (16.21% of Recip) +| FFT back comm time 0.00 ( 0.01% of FFT t) +| Other 0.01 (100.0% of FFT t) +| FFT time 0.01 (36.54% of Recip) +| Other 0.00 ( 0.32% of Recip) +| Recip Ewald time 0.02 (12.68% of Ewald) +| Virial junk 0.00 ( 0.02% of Ewald) +| Other 0.00 ( 0.21% of Ewald) +| Ewald time 0.18 (44.29% of Nonbo) +| Nonbond force 0.41 (68.36% of Force) +| QMMM ewald setup 0.00 ( 0.03% of QMMM ) +| Other 0.08 (100.0% of QMMM ) +| QMMM setup 0.08 (39.75% of QMMM ) +| QMMM Ewald KTable 0.07 (35.17% of QMMM ) +| QMMM list build 0.00 ( 0.22% of QMMM ) +| QMMM prep coords 0.00 ( 0.19% of QMMM ) +| QMMM full matrix dia 0.01 (35.42% of QMMM ) +| Other 0.02 (64.58% of QMMM ) +| QMMM scf 0.03 (95.33% of QMMM ) +| QMMM ewald energy 0.00 ( 3.10% of QMMM ) +| Other 0.00 ( 1.57% of QMMM ) +| QMMM energy 0.03 (17.24% of QMMM ) +| QMMM DFTB Repul Grad 0.00 ( 0.40% of QMMM ) +| QMMM DFTB Hzero Grad 0.00 (97.90% of QMMM ) +| QMMM DFTB Gamma Grad 0.00 ( 1.55% of QMMM ) +| Other 0.00 ( 0.15% of QMMM ) +| QMMM QM-QM force 0.00 ( 1.06% of QMMM ) +| QMMM QM-MM force 0.00 ( 0.20% of QMMM ) +| QMMM Ewald force 0.01 ( 6.09% of QMMM ) +| QMMM Collate Forces 0.00 ( 0.02% of QMMM ) +| Other 0.00 ( 0.06% of QMMM ) +| QMMM 0.19 (31.62% of Force) +| Bond/Angle/Dihedral 0.00 ( 0.02% of Force) +| Force time 0.60 (100.0% of Runmd) +| Runmd Time 0.60 (77.96% of Total) +| Other 0.16 (21.10% of Total) +| Total time 0.77 (99.88% of ALL ) + +| Highest rstack allocated: 282014 +| Highest istack allocated: 6064 +| Job began at 02:05:50.735 on 04/26/2021 +| Setup done at 02:05:50.864 on 04/26/2021 +| Run done at 02:05:51.502 on 04/26/2021 +| wallclock() was called 161 times + +|3D-RISM memory allocation summary +|Type Maximum Current +|Integer 0.00000 GB 0.00000 GB +|Real 0.00000 GB 0.00000 GB +|Logical 0.00000 GB 0.00000 GB +|Character 0.00000 GB 0.00000 GB +|--------------------------------------- +|Total 0.00000 GB 0.00000 GB diff --git a/tests/amber/corr/low_level.mdfrc b/tests/amber/corr/low_level.mdfrc new file mode 100644 index 000000000..941c1deb0 Binary files /dev/null and b/tests/amber/corr/low_level.mdfrc differ diff --git a/tests/amber/corr/low_level.mdout b/tests/amber/corr/low_level.mdout new file mode 100644 index 000000000..324865926 --- /dev/null +++ b/tests/amber/corr/low_level.mdout @@ -0,0 +1,508 @@ + + ------------------------------------------------------- + Amber 20 SANDER 2020 + ------------------------------------------------------- + +| Run on 04/26/2021 at 02:04:39 + +| Executable path: /home1/jz748/anaconda3/envs/cpu/bin/sander.MPI +| Working directory: /gpfs/gpfs/scratch/jz748/dpgen_workdir/b6f1a72d-d824-4324-b0a1-aa1067e4fa67/task.000.000094 +| Hostname: e3c-032 + + [-O]verwriting output + +File Assignments: +| MDIN: low_level.mdin +| MDOUT: low_level.mdout +|INPCRD: init.rst7 +| PARM: qmmm.parm7 +|RESTRT: low_level.rst7 +| REFC: refc +| MDVEL: mdvel +| MDFRC: low_level.mdfrc +| MDEN: low_level.mden +| MDCRD: low_level.nc +|MDINFO: low_level.mdinfo +| MTMD: mtmd +|INPDIP: inpdip +|RSTDIP: rstdip +|INPTRA: rc.nc + +| REMLOG: rem.log +| REMTYPE: rem.type +| REMSTRIP: +| SAVEENE: saveene +|CLUSTERINF: cluster.info +| RESERVOIR: reserv/frame +| REMDDIM: + + + Here is the input file: + +title +&cntrl +! IO ======================================= + irest = 0 ! 0 = start, 1 = restart + ntx = 1 ! 1 = start, 5 = restart + ntxo = 1 ! read/write rst as formatted file + iwrap = 1 ! wrap crds to unit cell + ioutfm = 1 ! write mdcrd as netcdf + imin = 6 + ntmin = 0 + ntpr = 1 + ntwr = 0 + ntwx = 0 + ntwf = 1 + ntwe = 1 +! DYNAMICS ================================= + nstlim = 100000 ! number of time steps + dt = 0.001 ! ps/step + ntb = 1 ! 1=NVT periodic, 2=NPT periodic, 0=no box +! TEMPERATURE ============================== + temp0 = 298 ! target temp + gamma_ln = 5.0 ! Langevin collision freq + ntt = 3 ! thermostat (3=Langevin) +! PRESSURE ================================ + ntp = 0 ! 0=no scaling, 1=isotropic, 2=anisotropic +! SHAKE ==================================== + ntc = 2 ! 1=no shake, 2=HX constrained, 3=all constrained +noshakemask = ":1" ! do not shake these + ntf = 1 ! 1=cpt all bond E, 2=ignore HX bond E, 3=ignore all bond E +! MISC ===================================== + cut = 9.0 + ifqnt = 1 + ig = -1 + nmropt = 0 +/ +&wt +type='DUMPFREQ', istep1=50 +&end +&wt + type='END', +&end +DISANG=TEMPLATE.disang +DUMPAVE=TEMPLATE.dumpave + +&ewald + dsum_tol = 1.e-6 +/ + +&qmmm + qm_theory = 'MNDOD' + qmmask = ':1' + qmcharge = -2 + spin = 1 + qmshake = 0 + qm_ewald = 1 + qmmm_switch = 1 + scfconv = 1.e-10 + verbosity = 0 + tight_p_conv = 1 + diag_routine = 0 + pseudo_diag = 1 + dftb_maxiter = 100 +/ + +&ml + iml=0 + mlmask=":1" + rcut = 6.0 + ! intermask=":1<:5.0 &! (@%EP|:1)" + intrafile="" + interfile="" +/ + + +-------------------------------------------------------------------------------- + 1. RESOURCE USE: +-------------------------------------------------------------------------------- + +| Flags: MPI + getting new box info from bottom of inpcrd +| INFO: Old style inpcrd file read + +| peek_ewald_inpcrd: Box info found +|Largest sphere to fit in unit cell has radius = 17.469 +| New format PARM file being parsed. +| Version = 1.000 Date = 12/18/19 Time = 12:31:47 + NATOM = 6064 NTYPES = 9 NBONH = 4541 MBONA = 1523 + NTHETH = 27 MTHETA = 18 NPHIH = 43 MPHIA = 33 + NHPARM = 0 NPARM = 0 NNB = 10689 NRES = 1511 + NBONA = 1523 NTHETA = 18 NPHIA = 33 NUMBND = 10 + NUMANG = 14 NPTRA = 16 NATYP = 9 NPHB = 1 + IFBOX = 1 NMXRS = 24 IFCAP = 0 NEXTRA = 1510 + NCOPY = 0 + + +| Memory Use Allocated +| Real 1297647 +| Hollerith 19705 +| Integer 187514 +| Max Pairs 3228473 +| nblistReal 72768 +| nblist Int 230220 +| Total 25026 kbytes + +| Note: 1-4 EEL scale factors are being read from the topology file. + +| Note: 1-4 VDW scale factors are being read from the topology file. +| Duplicated 0 dihedrals +| Duplicated 0 dihedrals +LOADING THE QUANTUM ATOMS AS GROUPS + Mask :1; matches 24 atoms + + BOX TYPE: RECTILINEAR +Note: ig = -1. Setting random seed to 624157 based on wallclock time in microseconds + and disabling the synchronization of random numbers between tasks + to improve performance. + +-------------------------------------------------------------------------------- + 2. CONTROL DATA FOR THE RUN +-------------------------------------------------------------------------------- + +MOL + +General flags: + imin = 6, nmropt = 0 + +Nature and format of input: + ntx = 1, irest = 0, ntrx = 1 + +Nature and format of output: + ntxo = 1, ntpr = 1, ntrx = 1, ntwr = 100000 + iwrap = 1, ntwx = 0, ntwv = 0, ntwe = 1 + ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 + ntwf = 1 + +Potential function: + ntf = 1, ntb = 1, igb = 0, nsnb = 25 + ipol = 0, gbsa = 0, iesp = 0 + dielc = 1.00000, cut = 9.00000, intdiel = 1.00000 + +Frozen or restrained atoms: + ibelly = 0, ntr = 0 + +Energy minimization: + maxcyc = 1, ncyc = 10, ntmin = 0 + dx0 = 0.01000, drms = 0.00010 + +SHAKE: + ntc = 2, jfastw = 0 + tol = 0.00001 + +Extra-points options: + frameon = 1, chngmask= 1 + +Ewald parameters: + verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 + vdwmeth = 1, eedmeth = 1, netfrc = 0 + Box X = 34.938 Box Y = 37.118 Box Z = 35.431 + Alpha = 90.000 Beta = 90.000 Gamma = 90.000 + NFFT1 = 36 NFFT2 = 40 NFFT3 = 36 + Cutoff= 9.000 Tol =0.100E-05 + Ewald Coefficient = 0.34883 + Interpolation order = 4 + +QMMM options: + ifqnt = True nquant = 24 + qmgb = 0 qmcharge = -2 adjust_q = 2 + spin = 1 qmcut = 9.0000 qmshake = 0 + qmmm_int = 1 + lnk_atomic_no = 1 lnk_dis = 1.0900 lnk_method = 1 + qm_theory = MNDO/d verbosity = 0 + qmqmdx = Numerical + tight_p_conv = True (converge density to SCFCRT) + scfconv = 0.100E-09 itrmax = 1000 + printcharges = False printdipole = False peptide_corr = False + qmmmrij_incore = True + qmqm_erep_incore = True + pseudo_diag = True pseudo_diag_criteria = 0.0500 + diag_routine = 0 + qm_ewald = 1 qm_pme = True + kmaxqx = 8 kmaxqy = 8 kmaxqz = 8 ksqmaxq = 100 + qmmm_switch = True r_switch_lo = 7.0000 r_switch_hi = 9.0000 + +| MPI Timing options: +| profile_mpi = 0 + +Noshake mask :1; matches 24 atoms + Removing shake constraints from H5' Q01 1 -- C4' Q01 1 + Removing shake constraints from C4' Q01 1 -- H4' Q01 1 + Removing shake constraints from C1' Q01 1 -- H1' Q01 1 + Removing shake constraints from C1' Q01 1 -- H9 Q01 1 + Removing shake constraints from C3' Q01 1 -- H3' Q01 1 + Removing shake constraints from C2' Q01 1 -- H2' Q01 1 + Removing shake constraints from C Q01 1 -- H Q01 1 + Removing shake constraints from C Q01 1 -- H6 Q01 1 + Removing shake constraints from C5 Q01 1 -- H7 Q01 1 + Removing shake constraints from C5 Q01 1 -- H8 Q01 1 + Removing shake constraints from C5 Q01 1 -- H10 Q01 1 +| EXTRA_PTS, trim_bonds: num bonds BEFORE trim = 4541 0 +| EXTRA_PTS, trim_bonds: num bonds AFTER trim = 4541 0 +| EXTRA_PTS, trim_bonds: num bonds BEFORE trim = 1523 0 +| EXTRA_PTS, trim_bonds: num bonds AFTER trim = 13 0 +| EXTRA_PTS, trim_theta: num angle BEFORE trim = 27 0 +| EXTRA_PTS, trim_theta: num angle AFTER trim = 27 0 +| EXTRA_PTS, trim_theta: num angle BEFORE trim = 18 0 +| EXTRA_PTS, trim_theta: num angle AFTER trim = 18 0 +| EXTRA_PTS, trim_phi: num diheds BEFORE trim = 43 0 +| EXTRA_PTS, trim_phi: num diheds AFTER trim = 43 0 +| EXTRA_PTS, trim_phi: num diheds BEFORE trim = 33 0 +| EXTRA_PTS, trim_phi: num diheds AFTER trim = 33 0 + +-------------------------------------------------------------------------------- + 3. ATOMIC COORDINATES AND VELOCITIES +-------------------------------------------------------------------------------- + +MOL + begin time read from input coords = 3.000 ps + + Number of triangulated 3-point waters found: 1510 +| Atom division among processors: +| 0 6064 + +|QMMM: Running QMMM calculation in parallel mode on 1 threads. +|QMMM: All atom division among threads: +|QMMM: Start End Count +|QMMM: Thread( 0): 1-> 6064 ( 6064) + +|QMMM: Quantum atom + link atom division among threads: +|QMMM: Start End Count +|QMMM: Thread( 0): 1-> 24 ( 24) + + Sum of charges from parm topology file = -1.99999834 + Assuming uniform neutralizing plasma +| Running AMBER/MPI version on 1 nodes + +QMMM: ADJUSTING CHARGES +QMMM: ---------------------------------------------------------------------- +QMMM: adjust_q = 2 +QMMM: Uniformly adjusting the charge of MM atoms to conserve total charge. +QMMM: qm_charge = -2 +QMMM: QM atom RESP charge sum (inc MM link) = -2.000 +QMMM: Adjusting each MM atom resp charge by = -0.000 +QMMM: Sum of MM + QM region is now = -2.000 +QMMM: ---------------------------------------------------------------------- + POST-PROCESSING OF TRAJECTORY ENERGIES +TRAJENE: Original NFFTs: 36 40 36 +Warning: In netcdf file, expected angstrom for attribute units, got Angstrom +Warning: NetCDF trajectory has no time values. +TRAJENE: Frames in trajectory= 1 +TRAJENE: Atoms in trajectory= 6064 +MOL +minimizing coord set # 1 +| # of SOLUTE degrees of freedom (RNDFP): 13662. +| # of SOLVENT degrees of freedom (RNDFS): 0. +| QMSHAKE_NOSHAKEMASK_OVERLAP = 11 +| NDFMIN = 13662. NUM_NOSHAKE = 11 CORRECTED RNDFP = 13662. +| TOTAL # of degrees of freedom (RNDF) = 13662. + --------------------------------------------------- + APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION + using 5000.0 points per unit in tabled values + TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff +| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 +| CHECK d/dx switch(x): max rel err = 0.8987E-11 at 2.875760 + --------------------------------------------------- +| Local SIZE OF NONBOND LIST = 2219590 +| TOTAL SIZE OF NONBOND LIST = 2219590 + +|QMMM: KVector division among threads: +|QMMM: Start End Count +|QMMM: Thread( 0): 1-> 1898 ( 1898) + +QMMM: Link Atom Information +QMMM: ------------------------------------------------------------------------ +QMMM: nlink = 0 +QMMM: ------------------------------------------------------------------------ + + QMMM: QM Region Cartesian Coordinates (*=link atom) + QMMM: QM_NO. MM_NO. ATOM X Y Z + QMMM: 1 1 H 1.4199 0.2505 -1.5901 + QMMM: 2 2 C 0.6390 -0.3668 -1.0207 + QMMM: 3 3 H -0.2670 0.1992 -1.1336 + QMMM: 4 4 O 0.3743 -1.6698 -1.6440 + QMMM: 5 5 C 0.3718 -2.7743 -0.6516 + QMMM: 6 6 H -0.6029 -3.2804 -0.6260 + QMMM: 7 7 H 1.2299 -3.4106 -0.9196 + QMMM: 8 8 C 1.0149 -0.6528 0.4172 + QMMM: 9 9 H 2.1218 -0.5109 0.5648 + QMMM: 10 10 C 0.5383 -2.1396 0.6797 + QMMM: 11 11 H 1.3413 -2.6517 1.2362 + QMMM: 12 12 O -0.6515 -2.1888 1.5198 + QMMM: 13 13 O 0.4686 0.3614 1.2942 + QMMM: 14 14 P -0.9068 1.2758 1.1578 + QMMM: 15 15 O -2.1218 0.9157 0.2421 + QMMM: 16 16 O -1.3218 1.6870 2.5626 + QMMM: 17 17 O -0.1949 2.6463 0.4452 + QMMM: 18 18 C 0.8226 2.5014 -0.5374 + QMMM: 19 19 H 1.4020 1.5955 -0.2371 + QMMM: 20 20 H 1.4801 3.4106 -0.4695 + QMMM: 21 21 C 0.1626 2.3554 -1.9216 + QMMM: 22 22 H 0.6786 1.6795 -2.5626 + QMMM: 23 23 H -0.8304 1.8861 -1.7125 + QMMM: 24 24 H 0.1156 3.3118 -2.4058 + +-------------------------------------------------------------------------------- + 3.1 QM CALCULATION INFO +-------------------------------------------------------------------------------- + +| QMMM: Citation for AMBER QMMM Run: +| QMMM: R.C. Walker, M.F. Crowley and D.A. Case, J. COMP. CHEM. 29:1019, 2008 + +QMMM: SINGLET STATE CALCULATION +QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 39 + +| QMMM: *** Selected Hamiltonian *** +| QMMM: MNDO/D + +| QMMM: *** Parameter sets in use *** +| QMMM: H : M.J.S.DEWAR et al. JACS, 99, 4899, (1977) +| QMMM: C : M.J.S.DEWAR et al. JACS, 99, 4899, (1977) +| QMMM: O : M.J.S.DEWAR et al. JACS, 99, 4899, (1977) +| QMMM: P : W. Thiel, A. Voityuk, J. Phys. Chem., 100, 616, (1996) + +| QMMM: *** Diagonalization Routine Information *** +| QMMM: Pseudo diagonalizations are allowed. +| QMMM: Auto diagonalization routine selection is in use. +| QMMM: +| QMMM: Timing diagonalization routines: +| QMMM: norbs = 68 +| QMMM: diag iterations used for timing = 15 +| QMMM: +| QMMM: Internal diag routine = 0.012010 seconds +| QMMM: Dspev diag routine = 0.010497 seconds +| QMMM: Dspevd diag routine = 0.007767 seconds +| QMMM: Dspevx diag routine = 0.048568 seconds +| QMMM: Dsyev diag routine = 0.008293 seconds +| QMMM: Dsyevd diag routine = 0.006404 seconds +| QMMM: Dsyevr diag routine = 0.009661 seconds +| QMMM: +| QMMM: Pseudo diag routine = 0.004731 seconds +| QMMM: +| QMMM: Using dsyevd routine (diag_routine=6). + +| QMMM: Estimated QM Dynamic Memory Usage (per thread) +| QMMM: --------------------------------------------------- +| QMMM: QM Atom Type Info : 880 bytes +| QMMM: QM RESP Charge Storage : 192 bytes +| QMMM: QM Atom Number List : 96 bytes +| QMMM: Link Atom Pairs : 0 bytes +| QMMM: QM Atomic Number List : 96 bytes +| QMMM: QM-MM Pair List : 24164 bytes +| QMMM: QM Atom Mask : 12128 bytes +| QMMM: QM Coordinate Arrays : 194624 bytes +| QMMM: Scaled MM Charge Array : 48512 bytes +| QMMM: SCF Mulliken Charge Storage : 192 bytes +| QMMM: QM Ewald Arrays : 2293168 bytes +| QMMM: QM Force Arrays : 146112 bytes +| QMMM: Density Matrix : 18768 bytes +| QMMM: Density Matrix Copies : 19312 bytes +| QMMM: Fock2 Density Matrix Workspace : 3072 bytes +| QMMM: Fock Matrix : 18768 bytes +| QMMM: Eigen Vector Storage : 36992 bytes +| QMMM: QM-QM Elec Repulsion Integrals : 48576 bytes +| QMMM: QM 2-Elec Repulsion Integrals : 110960 bytes +| QMMM: 1-Electron Matrix : 18768 bytes +| QMMM: _REAL_ parameter storage : 67968 bytes +| QMMM: integer parameter storage : 832 bytes +| QMMM: QM-MM RIJ Eqns storage : 1903000 bytes +| QMMM: _REAL_ Scratch arrays : 375968 bytes +| QMMM: Integer Scratch arrays : 83380 bytes +| QMMM: --------------------------------------------------- +| QMMM: Total Dynamic Memory Usage: 5.175 Mb + +-------------------------------------------------------------------------------- + 4. RESULTS +-------------------------------------------------------------------------------- + + + NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 + Etot = -17371.9591 EKtot = 0.0000 EPtot = -17371.9591 + BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 + 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3102.9714 + EELEC = -19794.6219 EHBOND = 0.0000 RESTRAINT = 0.0000 + MNDODESCF= -680.3086 + Ewald error estimate: 0.1966E-01 + ------------------------------------------------------------------------------ + +minimization completed, EELEC= 2.3418699647680231-310 RMS= 0.234187-309 +minimization completed, ENE= 0.0000000000000000E+00 RMS= 0.234187-309 +TRAJENE: Trajectory file ended +TRAJENE: Trajene complete. + +-------------------------------------------------------------------------------- + 5. TIMINGS +-------------------------------------------------------------------------------- + +| Read coords time 0.01 ( 0.80% of Total) +| Fast Water setup 0.00 ( 0.01% of Total) +| Build the list 0.26 (95.02% of List ) +| Other 0.01 ( 4.98% of List ) +| List time 0.27 (60.08% of Nonbo) +| Short_ene time 0.16 (99.39% of Direc) +| Other 0.00 ( 0.61% of Direc) +| Direct Ewald time 0.16 (86.34% of Ewald) +| Adjust Ewald time 0.00 ( 0.20% of Ewald) +| Self Ewald time 0.00 ( 0.02% of Ewald) +| Fill Bspline coeffs 0.00 ( 5.14% of Recip) +| Fill charge grid 0.00 (12.26% of Recip) +| Scalar sum 0.01 (31.14% of Recip) +| Grad sum 0.00 (16.33% of Recip) +| FFT back comm time 0.00 ( 0.01% of FFT t) +| Other 0.01 (100.0% of FFT t) +| FFT time 0.01 (34.82% of Recip) +| Other 0.00 ( 0.30% of Recip) +| Recip Ewald time 0.02 (13.18% of Ewald) +| Force Adjust 0.00 ( 0.01% of Ewald) +| Virial junk 0.00 ( 0.02% of Ewald) +| Other 0.00 ( 0.23% of Ewald) +| Ewald time 0.18 (39.92% of Nonbo) +| Nonbond force 0.46 (58.72% of Force) +| QMMM ewald setup 0.00 ( 0.03% of QMMM ) +| Other 0.11 (100.0% of QMMM ) +| QMMM setup 0.11 (35.34% of QMMM ) +| QMMM Ewald KTable 0.07 (21.72% of QMMM ) +| QMMM list build 0.00 ( 0.13% of QMMM ) +| QMMM prep coords 0.00 ( 0.11% of QMMM ) +| QMMM RIJ Eqns Calc 0.00 ( 0.73% of QMMM ) +| QMMM hcore QM-QM 0.00 (32.21% of QMMM ) +| QMMM hcore QM-MM 0.00 (67.79% of QMMM ) +| QMMM hcore calc 0.00 ( 5.26% of QMMM ) +| QMMM Ewald Contrib 0.03 (60.40% of QMMM ) +| Other 0.02 (39.60% of QMMM ) +| QMMM fock build 0.06 (64.38% of QMMM ) +| QMMM fock dist 0.00 ( 0.33% of QMMM ) +| QMMM elec-energy cal 0.00 ( 0.33% of QMMM ) +| QMMM full matrix dia 0.02 (27.31% of QMMM ) +| QMMM pseudo matrix d 0.00 ( 4.19% of QMMM ) +| QMMM density build 0.00 ( 3.43% of QMMM ) +| QMMM density dist 0.00 ( 0.03% of QMMM ) +| QMMM scf 0.09 (93.94% of QMMM ) +| QMMM ewald energy 0.00 ( 0.80% of QMMM ) +| QMMM energy 0.09 (29.01% of QMMM ) +| QMMM QM-QM force 0.01 ( 3.15% of QMMM ) +| QMMM QM-MM force 0.02 ( 6.36% of QMMM ) +| QMMM Ewald force 0.01 ( 3.45% of QMMM ) +| QMMM Collate Forces 0.00 ( 0.02% of QMMM ) +| QMMM 0.32 (41.26% of Force) +| Bond/Angle/Dihedral 0.00 ( 0.01% of Force) +| Force time 0.78 (100.0% of Runmd) +| Runmd Time 0.78 (82.37% of Total) +| Other 0.16 (16.82% of Total) +| Total time 0.94 (100.0% of ALL ) + +| Highest rstack allocated: 282014 +| Highest istack allocated: 6064 +| Job began at 02:04:39.513 on 04/26/2021 +| Setup done at 02:04:39.636 on 04/26/2021 +| Run done at 02:04:40.456 on 04/26/2021 +| wallclock() was called 1473 times + +|3D-RISM memory allocation summary +|Type Maximum Current +|Integer 0.00000 GB 0.00000 GB +|Real 0.00000 GB 0.00000 GB +|Logical 0.00000 GB 0.00000 GB +|Character 0.00000 GB 0.00000 GB +|--------------------------------------- +|Total 0.00000 GB 0.00000 GB diff --git a/tests/amber/corr/qmmm.parm7 b/tests/amber/corr/qmmm.parm7 new file mode 100644 index 000000000..495ab75a4 --- /dev/null +++ b/tests/amber/corr/qmmm.parm7 @@ -0,0 +1,12895 @@ +%VERSION VERSION_STAMP = V0001.000 DATE = 12/18/19 12:31:47 +%FLAG TITLE +%FORMAT(20a4) +MOL +%FLAG POINTERS +%FORMAT(10I8) + 6064 9 4541 1523 27 18 43 33 0 0 + 10689 1511 1523 18 33 10 14 16 9 1 + 0 0 0 0 0 0 0 1 24 0 + 1510 +%FLAG ATOM_NAME +%FORMAT(20a4) +H5' C4' H4' O4' C1' H1' H9 C3' H3' C2' H2' O2' O3' P O O1 O5 C H H6 +C5 H7 H8 H10 O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 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WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 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HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW 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HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW 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HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP +%FLAG TREE_CHAIN_CLASSIFICATION +%FORMAT(20a4) +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M 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a/tests/amber/methane.mol b/tests/amber/methane.mol new file mode 100644 index 000000000..bc9be67b6 --- /dev/null +++ b/tests/amber/methane.mol @@ -0,0 +1,14 @@ + + RDKit 3D + + 5 4 0 0 0 0 0 0 0 0999 V2000 + -0.0221 0.0032 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6690 0.8894 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3778 -0.8578 -0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0964 -0.3151 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9725 0.2803 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 1 4 1 0 + 1 5 1 0 +M END diff --git a/tests/amber/sqm.in b/tests/amber/sqm.in new file mode 100644 index 000000000..c2e18f074 --- /dev/null +++ b/tests/amber/sqm.in @@ -0,0 +1,12 @@ +Run semi-emperical minimization + &qmmm + qm_theory='DFTB3' + qmcharge=0 + maxcyc=0 + verbosity=4 + / + 6 C -0.022100 0.003200 0.016500 + 1 H -0.669000 0.889400 -0.100900 + 1 H -0.377800 -0.857800 -0.588300 + 1 H 0.096400 -0.315100 1.063800 + 1 H 0.972500 0.280300 -0.391100 diff --git a/tests/amber/sqm_forces.out b/tests/amber/sqm_forces.out new file mode 100644 index 000000000..e4c2405d4 --- /dev/null +++ b/tests/amber/sqm_forces.out @@ -0,0 +1,392 @@ + -------------------------------------------------------- + AMBER SQM VERSION 19 + + By + Ross C. Walker, Michael F. Crowley, Scott Brozell, + Tim Giese, Andreas W. Goetz, + Tai-Sung Lee and David A. Case + + -------------------------------------------------------- + + +-------------------------------------------------------------------------------- + QM CALCULATION INFO +-------------------------------------------------------------------------------- + +| QMMM: Citation for AMBER QMMM Run: +| QMMM: R.C. Walker, M.F. Crowley and D.A. Case, J. COMP. CHEM. 29:1019, 2008 + +| QMMM: DFTB Calculation - Additional citation for AMBER DFTB QMMM Run: +| QMMM: Seabra, G.M., Walker, R.C. et al., J. PHYS. CHEM. A., 111, 5655, (2007) + +| QMMM: DFTB3 - Additional citation to follow. Implementation by: +| QMMM: A.W. Goetz +| QMMM: +| QMMM: DFTB3 method citation: +| QMMM: M. Gaus, Q. Cui, M. Elstner, J. CHEM. THEORY COMPUT. 7, 931 (2011) +| QMMM: +| QMMM: DFTB3 dispersion correction [D3(BJ)] and halogen correction not available. + +| QMMM: Please cite also the appropriate references for the DFTB parameters +| QMMM: that you are using (see the manual and www.dftb.org). + + +QMMM: SINGLET STATE CALCULATION +QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 66 + +| QMMM: *** SCF convergence criteria *** +| QMMM: Energy change : 0.1D-09 kcal/mol +| QMMM: Error matrix |FP-PF| : 0.1D+00 au +| QMMM: Density matrix change : 0.5D-06 +| QMMM: Maximum number of SCF cycles : 1000 + DFTB: Number of atom types = 6 + + Parameter files: + TYP (AT) TYP (AT) SK integral FILE +| 1 1 (H ) 1 (H ) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/H-H.skf +| 2 1 (H ) 2 (Cl) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/H-Cl.skf +| 3 1 (H ) 3 (N ) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/H-N.skf +| 4 1 (H ) 4 (F ) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/H-F.skf +| 5 1 (H ) 5 (C ) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/H-C.skf +| 6 1 (H ) 6 (O ) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/H-O.skf +| 7 2 (Cl) 1 (H ) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/Cl-H.skf +| 8 2 (Cl) 2 (Cl) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/Cl-Cl.skf +| 9 2 (Cl) 3 (N ) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/Cl-N.skf +| 10 2 (Cl) 4 (F ) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/Cl-F.skf +| 11 2 (Cl) 5 (C ) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/Cl-C.skf +| 12 2 (Cl) 6 (O ) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/Cl-O.skf +| 13 3 (N ) 1 (H ) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/N-H.skf +| 14 3 (N ) 2 (Cl) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/N-Cl.skf +| 15 3 (N ) 3 (N ) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/N-N.skf +| 16 3 (N ) 4 (F ) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/N-F.skf +| 17 3 (N ) 5 (C ) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/N-C.skf +| 18 3 (N ) 6 (O ) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/N-O.skf +| 19 4 (F ) 1 (H ) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/F-H.skf +| 20 4 (F ) 2 (Cl) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/F-Cl.skf +| 21 4 (F ) 3 (N ) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/F-N.skf +| 22 4 (F ) 4 (F ) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/F-F.skf +| 23 4 (F ) 5 (C ) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/F-C.skf +| 24 4 (F ) 6 (O ) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/F-O.skf +| 25 5 (C ) 1 (H ) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/C-H.skf +| 26 5 (C ) 2 (Cl) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/C-Cl.skf +| 27 5 (C ) 3 (N ) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/C-N.skf +| 28 5 (C ) 4 (F ) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/C-F.skf +| 29 5 (C ) 5 (C ) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/C-C.skf +| 30 5 (C ) 6 (O ) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/C-O.skf +| 31 6 (O ) 1 (H ) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/O-H.skf +| 32 6 (O ) 2 (Cl) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/O-Cl.skf +| 33 6 (O ) 3 (N ) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/O-N.skf +| 34 6 (O ) 4 (F ) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/O-F.skf +| 35 6 (O ) 5 (C ) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/O-C.skf +| 36 6 (O ) 6 (O ) /opt/anaconda3/envs/deepchem/dat/slko/3ob-3-1/O-O.skf + +QMMM: Hubbard Derivatives dU/dq: +QMMM: H -0.185700 +QMMM: Cl -0.069700 +QMMM: N -0.153500 +QMMM: F -0.157500 +QMMM: C -0.149200 +QMMM: O -0.157500 + +QMMM: zeta = 4.000000 + + QMMM: QM Region Cartesian Coordinates (*=link atom) + QMMM: QM_NO. MM_NO. ATOM X Y Z + QMMM: 1 1 H -3.2480 16.7500 48.5690 + QMMM: 2 2 H -5.8110 17.5130 48.7760 + QMMM: 3 3 H -5.2480 19.0560 49.7070 + QMMM: 4 4 H 1.5010 14.9330 51.1720 + QMMM: 5 5 Cl 1.4590 28.6690 49.7060 + QMMM: 6 6 N 1.5970 22.7720 52.6590 + QMMM: 7 7 F 3.2720 26.3910 49.9790 + QMMM: 8 8 C -0.6920 25.3770 50.5860 + QMMM: 9 9 C -0.3220 26.6740 50.2790 + QMMM: 10 10 C 2.4140 21.7490 53.2910 + QMMM: 11 11 C 1.5860 24.7340 50.4600 + QMMM: 12 12 C -0.2430 20.2390 50.6080 + QMMM: 13 13 C 1.4860 18.6010 51.9670 + QMMM: 14 14 C 1.6900 16.0010 51.2810 + QMMM: 15 15 C -3.5540 17.6700 49.0670 + QMMM: 16 16 O -3.0180 19.5790 50.3580 + QMMM: 17 17 C -2.5910 18.6340 49.7030 + QMMM: 18 18 C 0.2560 24.3780 50.6770 + QMMM: 19 19 C 1.9850 26.0320 50.1740 + QMMM: 20 20 C -0.2890 18.8740 50.3880 + QMMM: 21 21 C 1.0090 26.9990 50.0810 + QMMM: 22 22 C 0.5890 18.0550 51.0710 + QMMM: 23 23 C 0.6790 22.1640 51.7100 + QMMM: 24 24 C 1.5360 19.9630 52.1990 + QMMM: 25 25 C 0.6610 20.7900 51.4970 + QMMM: 26 26 C -5.0110 18.1230 49.1960 + QMMM: 27 27 N 2.4160 20.4320 53.0930 + QMMM: 28 28 N -1.2370 18.3410 49.4770 + QMMM: 29 29 N -0.1760 23.0610 51.0220 + QMMM: 30 30 O 0.5230 16.6890 50.8330 + QMMM: 31 31 H -1.6870 25.1540 50.7490 + QMMM: 32 32 H -1.0450 27.4060 50.1970 + QMMM: 33 33 H 3.0750 22.1330 53.9840 + QMMM: 34 34 H 2.3080 23.9980 50.5140 + QMMM: 35 35 H -0.8950 20.8570 50.1000 + QMMM: 36 36 H 2.1340 17.9790 52.4750 + QMMM: 37 37 H 1.8940 16.2470 52.3020 + QMMM: 38 38 H 2.5460 16.2790 50.7020 + QMMM: 39 39 H -0.9560 17.7860 48.7140 + QMMM: 40 40 H -1.0840 22.7710 50.7770 + +-------------------------------------------------------------------------------- + RESULTS +-------------------------------------------------------------------------------- + + QMMM SCC-DFTB: No external charges defined. + + QMMM SCC-DFTB: QM Region Input Cartesian Coordinates + QMMM SCC-DFTB: NO. TYP L AT# SYM X Y Z Charge + QMMM SCC-DFTB: 1 1 1 1 H -3.2480000000 16.7500000000 48.5690000000 0.0000000000 + QMMM SCC-DFTB: 2 1 1 1 H -5.8110000000 17.5130000000 48.7760000000 0.0000000000 + QMMM SCC-DFTB: 3 1 1 1 H -5.2480000000 19.0560000000 49.7070000000 0.0000000000 + QMMM SCC-DFTB: 4 1 1 1 H 1.5010000000 14.9330000000 51.1720000000 0.0000000000 + QMMM SCC-DFTB: 5 2 3 17 Cl 1.4590000000 28.6690000000 49.7060000000 0.0000000000 + QMMM SCC-DFTB: 6 3 2 7 N 1.5970000000 22.7720000000 52.6590000000 0.0000000000 + QMMM SCC-DFTB: 7 4 2 9 F 3.2720000000 26.3910000000 49.9790000000 0.0000000000 + QMMM SCC-DFTB: 8 5 2 6 C -0.6920000000 25.3770000000 50.5860000000 0.0000000000 + QMMM SCC-DFTB: 9 5 2 6 C -0.3220000000 26.6740000000 50.2790000000 0.0000000000 + QMMM SCC-DFTB: 10 5 2 6 C 2.4140000000 21.7490000000 53.2910000000 0.0000000000 + QMMM SCC-DFTB: 11 5 2 6 C 1.5860000000 24.7340000000 50.4600000000 0.0000000000 + QMMM SCC-DFTB: 12 5 2 6 C -0.2430000000 20.2390000000 50.6080000000 0.0000000000 + QMMM SCC-DFTB: 13 5 2 6 C 1.4860000000 18.6010000000 51.9670000000 0.0000000000 + QMMM SCC-DFTB: 14 5 2 6 C 1.6900000000 16.0010000000 51.2810000000 0.0000000000 + QMMM SCC-DFTB: 15 5 2 6 C -3.5540000000 17.6700000000 49.0670000000 0.0000000000 + QMMM SCC-DFTB: 16 6 2 8 O -3.0180000000 19.5790000000 50.3580000000 0.0000000000 + QMMM SCC-DFTB: 17 5 2 6 C -2.5910000000 18.6340000000 49.7030000000 0.0000000000 + QMMM SCC-DFTB: 18 5 2 6 C 0.2560000000 24.3780000000 50.6770000000 0.0000000000 + QMMM SCC-DFTB: 19 5 2 6 C 1.9850000000 26.0320000000 50.1740000000 0.0000000000 + QMMM SCC-DFTB: 20 5 2 6 C -0.2890000000 18.8740000000 50.3880000000 0.0000000000 + QMMM SCC-DFTB: 21 5 2 6 C 1.0090000000 26.9990000000 50.0810000000 0.0000000000 + QMMM SCC-DFTB: 22 5 2 6 C 0.5890000000 18.0550000000 51.0710000000 0.0000000000 + QMMM SCC-DFTB: 23 5 2 6 C 0.6790000000 22.1640000000 51.7100000000 0.0000000000 + QMMM SCC-DFTB: 24 5 2 6 C 1.5360000000 19.9630000000 52.1990000000 0.0000000000 + QMMM SCC-DFTB: 25 5 2 6 C 0.6610000000 20.7900000000 51.4970000000 0.0000000000 + QMMM SCC-DFTB: 26 5 2 6 C -5.0110000000 18.1230000000 49.1960000000 0.0000000000 + QMMM SCC-DFTB: 27 3 2 7 N 2.4160000000 20.4320000000 53.0930000000 0.0000000000 + QMMM SCC-DFTB: 28 3 2 7 N -1.2370000000 18.3410000000 49.4770000000 0.0000000000 + QMMM SCC-DFTB: 29 3 2 7 N -0.1760000000 23.0610000000 51.0220000000 0.0000000000 + QMMM SCC-DFTB: 30 6 2 8 O 0.5230000000 16.6890000000 50.8330000000 0.0000000000 + QMMM SCC-DFTB: 31 1 1 1 H -1.6870000000 25.1540000000 50.7490000000 0.0000000000 + QMMM SCC-DFTB: 32 1 1 1 H -1.0450000000 27.4060000000 50.1970000000 0.0000000000 + QMMM SCC-DFTB: 33 1 1 1 H 3.0750000000 22.1330000000 53.9840000000 0.0000000000 + QMMM SCC-DFTB: 34 1 1 1 H 2.3080000000 23.9980000000 50.5140000000 0.0000000000 + QMMM SCC-DFTB: 35 1 1 1 H -0.8950000000 20.8570000000 50.1000000000 0.0000000000 + QMMM SCC-DFTB: 36 1 1 1 H 2.1340000000 17.9790000000 52.4750000000 0.0000000000 + QMMM SCC-DFTB: 37 1 1 1 H 1.8940000000 16.2470000000 52.3020000000 0.0000000000 + QMMM SCC-DFTB: 38 1 1 1 H 2.5460000000 16.2790000000 50.7020000000 0.0000000000 + QMMM SCC-DFTB: 39 1 1 1 H -0.9560000000 17.7860000000 48.7140000000 0.0000000000 + QMMM SCC-DFTB: 40 1 1 1 H -1.0840000000 22.7710000000 50.7770000000 0.0000000000 + + QMMM SCC-DFTB: SCC convergence criteria: + QMMM SCC-DFTB: Energy: 1.0E-10 + QMMM SCC-DFTB: Charge: 5.0E-07 + QMMM SCC-DFTB: Telec : 0.000K + QMMM SCC-DFTB: It# Energy Diff MaxChDiff At# Index Symb MullikCh + QMMM SCC-DFTB: 1 -60.798600944606008 + QMMM SCC-DFTB: 2 -60.761310277605311 0.037290667000697 0.595754712212091 16 16 O -0.77468 + QMMM SCC-DFTB: 3 -60.690761389922393 0.070548887682918 0.162169321675918 28 28 N -0.34943 + QMMM SCC-DFTB: 4 -60.693582112240911 -0.002820722318518 0.057212899956027 26 26 C -0.18805 + QMMM SCC-DFTB: 5 -60.693810112125625 -0.000227999884714 0.034126287054791 26 26 C -0.18625 + QMMM SCC-DFTB: 6 -60.694758814978442 -0.000948702852817 0.006280640593352 10 10 C 0.26492 + QMMM SCC-DFTB: 7 -60.694683794994447 0.000075019983996 0.001188656812445 14 14 C 0.02853 + QMMM SCC-DFTB: 8 -60.694671884036232 0.000011910958214 0.000754530995241 24 24 C 0.24619 + QMMM SCC-DFTB: 9 -60.694667355499796 0.000004528536437 0.000226900277553 14 14 C 0.02864 + QMMM SCC-DFTB: 10 -60.694665432744969 0.000001922754826 0.000062045483471 18 18 C 0.19381 + QMMM SCC-DFTB: 11 -60.694668962789393 -0.000003530044424 0.000015615528849 11 11 C -0.22899 + QMMM SCC-DFTB: 12 -60.694667911003613 0.000001051785780 0.000009751821261 26 26 C -0.17321 + QMMM SCC-DFTB: 13 -60.694667846256891 0.000000064746722 0.000002027486490 12 12 C -0.14319 + QMMM SCC-DFTB: 14 -60.694667872515218 -0.000000026258327 0.000000853761193 12 12 C -0.14320 + QMMM SCC-DFTB: 15 -60.694667834521049 0.000000037994170 0.000000335782053 26 26 C -0.17321 + QMMM SCC-DFTB: 16 -60.694667845507233 -0.000000010986184 0.000000061336410 22 22 C 0.27074 + QMMM SCC-DFTB: 17 -60.694667845634164 -0.000000000126931 0.000000011315413 13 13 C -0.25843 + QMMM SCC-DFTB: 18 -60.694667845907794 -0.000000000273630 0.000000009087084 28 28 N -0.30551 + QMMM SCC-DFTB: 19 -60.694667845785801 0.000000000121993 0.000000002561571 9 9 C -0.11560 + QMMM SCC-DFTB: 20 -60.694667845807182 -0.000000000021380 0.000000000342425 14 14 C 0.02867 + QMMM SCC-DFTB: SCC-DFTB for step 0 converged in 20 cycles. + + QMMM SCC-DFTB: + QMMM SCC-DFTB: Atomization Energy (eV) = -1425.999680715001 + QMMM SCC-DFTB: Electronic Energy (eV) = -1651.501912084414 + QMMM SCC-DFTB: Repulsive Energy (eV) = 27.941863707373 + QMMM SCC-DFTB: Total Energy (eV) = -1623.560048377041 + QMMM SCC-DFTB: SCF Energy (eV) = -197.560367662040 + QMMM SCC-DFTB: + QMMM SCC-DFTB: + QMMM SCC-DFTB: Atomization Energy (a.u.) = -52.407191500000 + QMMM SCC-DFTB: Electronic Energy (a.u.) = -60.694667845807 + QMMM SCC-DFTB: Repulsive Energy (a.u.) = 1.026896865394 + QMMM SCC-DFTB: Total Energy (a.u.) = -59.667770980413 + QMMM SCC-DFTB: SCF Energy (a.u.) = -7.260579480413 + QMMM SCC-DFTB: +QMMM: +QMMM: SCF Energy = -4555.93963865431033 KCal/mol, -19062.05144812963408 KJ/mol +QMMM: +QMMM: Electronic energy = -1651.50191208 eV ( -38085.28559458 KCal/mol) +QMMM: Repulsive energy = 27.94186371 eV ( 644.36731896 KCal/mol) +QMMM: Total energy = -1623.56004838 eV ( -37440.91827562 KCal/mol) + + Final MO eigenvalues (au): + -1.0678 -0.9168 -0.8819 -0.8091 -0.7922 -0.7767 -0.7663 -0.7146 + -0.7040 -0.6908 -0.6470 -0.6399 -0.6319 -0.6195 -0.6123 -0.5854 + -0.5491 -0.5352 -0.5223 -0.5130 -0.5092 -0.4936 -0.4794 -0.4578 + -0.4553 -0.4438 -0.4275 -0.4160 -0.4109 -0.4081 -0.4035 -0.4018 + -0.3975 -0.3919 -0.3896 -0.3838 -0.3733 -0.3707 -0.3675 -0.3562 + -0.3556 -0.3519 -0.3486 -0.3408 -0.3388 -0.3341 -0.3307 -0.3258 + -0.3231 -0.3211 -0.3141 -0.3067 -0.3021 -0.2999 -0.2874 -0.2770 + -0.2707 -0.2682 -0.2618 -0.2562 -0.2505 -0.2329 -0.2320 -0.2265 + -0.2248 -0.2086 -0.1292 -0.1036 -0.0653 -0.0615 -0.0509 -0.0262 + -0.0147 0.0102 0.0235 0.0502 0.0541 0.0702 0.0974 0.1356 + 0.1625 0.3045 0.3303 0.3330 0.3578 0.3670 0.3792 0.3898 + 0.3945 0.4153 0.4226 0.4356 0.4547 0.4654 0.5158 0.5206 + 0.5342 0.5503 0.5853 0.5957 0.5997 0.6140 0.6254 0.6388 + 0.6557 0.6633 0.6742 0.7431 0.7823 0.7996 0.8108 0.8206 + 0.8616 0.9009 0.9073 0.9275 0.9732 1.0088 1.0131 1.0738 + 1.1570 1.1766 1.2328 + + Heat of formation = -4555.93963865 kcal/mol ( -197.56036766 eV) + + Total SCF energy = -37440.91827562 kcal/mol ( -1623.56004838 eV) + Electronic energy = -38085.28559458 kcal/mol ( -1651.50191208 eV) + Core-core repulsion = 644.36731896 kcal/mol ( 27.94186371 eV) + + Atomic Charges for Step 1 : + Atom Element Mulliken Charge + 1 H 0.114 + 2 H 0.109 + 3 H 0.149 + 4 H 0.065 + 5 Cl -0.117 + 6 N -0.449 + 7 F -0.241 + 8 C -0.189 + 9 C -0.116 + 10 C 0.267 + 11 C -0.229 + 12 C -0.143 + 13 C -0.258 + 14 C 0.029 + 15 C -0.229 + 16 O -0.561 + 17 C 0.575 + 18 C 0.194 + 19 C 0.360 + 20 C 0.087 + 21 C 0.053 + 22 C 0.271 + 23 C 0.332 + 24 C 0.246 + 25 C -0.084 + 26 C -0.173 + 27 N -0.375 + 28 N -0.306 + 29 N -0.257 + 30 O -0.317 + 31 H 0.101 + 32 H 0.107 + 33 H 0.062 + 34 H 0.121 + 35 H 0.109 + 36 H 0.111 + 37 H 0.065 + 38 H 0.058 + 39 H 0.227 + 40 H 0.229 + Total Mulliken Charge = -0.000 + + X Y Z TOTAL + QM DIPOLE -1.681 -6.267 -2.968 7.135 + + Final Structure + + QMMM: QM Region Cartesian Coordinates (*=link atom) + QMMM: QM_NO. MM_NO. ATOM X Y Z + QMMM: 1 1 H -3.2480 16.7500 48.5690 + QMMM: 2 2 H -5.8110 17.5130 48.7760 + QMMM: 3 3 H -5.2480 19.0560 49.7070 + QMMM: 4 4 H 1.5010 14.9330 51.1720 + QMMM: 5 5 Cl 1.4590 28.6690 49.7060 + QMMM: 6 6 N 1.5970 22.7720 52.6590 + QMMM: 7 7 F 3.2720 26.3910 49.9790 + QMMM: 8 8 C -0.6920 25.3770 50.5860 + QMMM: 9 9 C -0.3220 26.6740 50.2790 + QMMM: 10 10 C 2.4140 21.7490 53.2910 + QMMM: 11 11 C 1.5860 24.7340 50.4600 + QMMM: 12 12 C -0.2430 20.2390 50.6080 + QMMM: 13 13 C 1.4860 18.6010 51.9670 + QMMM: 14 14 C 1.6900 16.0010 51.2810 + QMMM: 15 15 C -3.5540 17.6700 49.0670 + QMMM: 16 16 O -3.0180 19.5790 50.3580 + QMMM: 17 17 C -2.5910 18.6340 49.7030 + QMMM: 18 18 C 0.2560 24.3780 50.6770 + QMMM: 19 19 C 1.9850 26.0320 50.1740 + QMMM: 20 20 C -0.2890 18.8740 50.3880 + QMMM: 21 21 C 1.0090 26.9990 50.0810 + QMMM: 22 22 C 0.5890 18.0550 51.0710 + QMMM: 23 23 C 0.6790 22.1640 51.7100 + QMMM: 24 24 C 1.5360 19.9630 52.1990 + QMMM: 25 25 C 0.6610 20.7900 51.4970 + QMMM: 26 26 C -5.0110 18.1230 49.1960 + QMMM: 27 27 N 2.4160 20.4320 53.0930 + QMMM: 28 28 N -1.2370 18.3410 49.4770 + QMMM: 29 29 N -0.1760 23.0610 51.0220 + QMMM: 30 30 O 0.5230 16.6890 50.8330 + QMMM: 31 31 H -1.6870 25.1540 50.7490 + QMMM: 32 32 H -1.0450 27.4060 50.1970 + QMMM: 33 33 H 3.0750 22.1330 53.9840 + QMMM: 34 34 H 2.3080 23.9980 50.5140 + QMMM: 35 35 H -0.8950 20.8570 50.1000 + QMMM: 36 36 H 2.1340 17.9790 52.4750 + QMMM: 37 37 H 1.8940 16.2470 52.3020 + QMMM: 38 38 H 2.5460 16.2790 50.7020 + QMMM: 39 39 H -0.9560 17.7860 48.7140 + QMMM: 40 40 H -1.0840 22.7710 50.7770 +QMMM: +QMMM: Forces on QM atoms from SCF calculation +QMMM: Atm 1: 4.42339900482660 -1.84568335347418 -0.24491557798460 +QMMM: Atm 2: -3.23209970326899 -1.85584446015013 -2.20135365689389 +QMMM: Atm 3: -5.54210962602182 4.34957265805574 1.85035027143676 +QMMM: Atm 4: -0.64965287663571 1.94602348403655 -0.17030626388226 +QMMM: Atm 5: -0.54449676554692 11.45822560763962 -2.23770926902059 +QMMM: Atm 6: 19.47767949569608 114.02040828112732 39.17663967370635 +QMMM: Atm 7: 12.28770551313949 9.37687303025295 -2.02590726598390 +QMMM: Atm 8: -4.17307911860172 -18.69156102467198 8.61144913000140 +QMMM: Atm 9: -20.91151485959386 13.33542543081089 0.98315413859869 +QMMM: Atm 10: 57.81213096995776 -43.13681964739768 50.26857285156537 +QMMM: Atm 11: -14.70155414401897 2.29929204647827 1.84376932601349 +QMMM: Atm 12: 4.28968365278840 35.79519808443145 9.42895880861141 +QMMM: Atm 13: 11.76171363201617 19.00313683654644 18.40255685642010 +QMMM: Atm 14: 22.59203204962653 19.11376183395772 6.26353761850374 +QMMM: Atm 15: 152.71558007062131 -68.12292270331908 -19.48655475555291 +QMMM: Atm 16: -11.49476927523302 -14.61363615332107 -14.50049097275524 +QMMM: Atm 17: 7.28101898453634 32.58120230458048 30.69803359813822 +QMMM: Atm 18: 9.48563330633164 19.48973417471588 -14.39963078054814 +QMMM: Atm 19: -2.57982902102892 -2.92469180692160 0.27432319603930 +QMMM: Atm 20: 16.42510244833950 -31.10011261537555 26.07624637232345 +QMMM: Atm 21: 5.95178221473678 -32.84667693126916 5.72361951573615 +QMMM: Atm 22: -18.14365819340035 45.09266296196960 -10.97576744543044 +QMMM: Atm 23: -49.99748863934114 -104.43344069703645 -58.63304911115858 +QMMM: Atm 24: 3.59176294072371 11.23725074178902 2.97938234668701 +QMMM: Atm 25: 14.25157155772366 -12.74688632731251 -0.57220250477898 +QMMM: Atm 26: -143.19251827591333 60.79644824364138 22.33937110909451 +QMMM: Atm 27: -24.79071168291482 -36.88401899016046 -28.12203350267119 +QMMM: Atm 28: 28.91417842070531 -25.77427818785100 -30.66892606163460 +QMMM: Atm 29: -65.89101186031054 -5.88522174153298 -15.16631581275175 +QMMM: Atm 30: -10.73880633055260 -17.96543583547968 -1.06061838010930 +QMMM: Atm 31: 40.65299260949839 8.02283309252694 -6.07635657301762 +QMMM: Atm 32: 27.20908459427808 -29.72514804363591 2.48242778109588 +QMMM: Atm 33: -34.45616935317404 -17.96764452127526 -35.82036618876448 +QMMM: Atm 34: -31.01578164575134 30.29115946335486 -3.86716445062276 +QMMM: Atm 35: 26.66256743652963 -22.40890209908388 21.54264045155386 +QMMM: Atm 36: -26.57370510314600 16.55720434422381 -22.58257785285205 +QMMM: Atm 37: -2.11072325158175 6.70223481725448 -18.68189818816325 +QMMM: Atm 38: -15.33603012995946 -5.01932540898593 13.24968460082511 +QMMM: Atm 39: -7.53701805911437 25.50230569784656 15.96574322862577 +QMMM: Atm 40: 27.82710899111730 6.97729738125887 9.33368373960077 + + --------- Calculation Completed ---------- + diff --git a/tests/amber/sqm_no_forces.out b/tests/amber/sqm_no_forces.out new file mode 100644 index 000000000..764dc8649 --- /dev/null +++ b/tests/amber/sqm_no_forces.out @@ -0,0 +1,138 @@ + -------------------------------------------------------- + AMBER SQM VERSION 19 + + By + Ross C. Walker, Michael F. Crowley, Scott Brozell, + Tim Giese, Andreas W. Goetz, + Tai-Sung Lee and David A. Case + + -------------------------------------------------------- + + +-------------------------------------------------------------------------------- + QM CALCULATION INFO +-------------------------------------------------------------------------------- + +| QMMM: Citation for AMBER QMMM Run: +| QMMM: R.C. Walker, M.F. Crowley and D.A. Case, J. COMP. CHEM. 29:1019, 2008 + +QMMM: SINGLET STATE CALCULATION +QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 18 + +| QMMM: *** Selected Hamiltonian *** +| QMMM: AM1 + +| QMMM: *** Parameter sets in use *** +| QMMM: C : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) +| QMMM: N : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) +| QMMM: H : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) + +| QMMM: *** SCF convergence criteria *** +| QMMM: Energy change : 0.1D-09 kcal/mol +| QMMM: Error matrix |FP-PF| : 0.1D+00 au +| QMMM: Density matrix change : 0.5D-06 +| QMMM: Maximum number of SCF cycles : 1000 + +| QMMM: *** Diagonalization Routine Information *** +| QMMM: Pseudo diagonalizations are allowed. +| QMMM: Auto diagonalization routine selection is in use. +| QMMM: +| QMMM: Timing diagonalization routines: +| QMMM: norbs = 34 +| QMMM: diag iterations used for timing = 20 +| QMMM: +| QMMM: Internal diag routine = 0.002953 seconds +| QMMM: Dspev diag routine = 0.174916 seconds +| QMMM: Dspevd diag routine = 0.002847 seconds +| QMMM: Dspevx diag routine = 0.018112 seconds +| QMMM: Dsyev diag routine = 0.016637 seconds +| QMMM: Dsyevd diag routine = 0.002183 seconds +| QMMM: Dsyevr diag routine = 0.003551 seconds +| QMMM: +| QMMM: Pseudo diag routine = 0.000901 seconds +| QMMM: +| QMMM: Using dsyevd routine (diag_routine=6). + + QMMM: QM Region Cartesian Coordinates (*=link atom) + QMMM: QM_NO. MM_NO. ATOM X Y Z + QMMM: 1 1 C 0.0090 2.0020 2.9920 + QMMM: 2 2 N -0.5270 2.5050 4.1370 + QMMM: 3 3 C -0.5300 0.8560 2.3840 + QMMM: 4 4 N 1.0500 2.6460 2.4950 + QMMM: 5 5 H -0.1200 3.3160 4.5380 + QMMM: 6 6 H -1.3090 2.0860 4.5790 + QMMM: 7 7 C 0.0580 0.4000 1.2310 + QMMM: 8 8 H -1.3780 0.3570 2.8170 + QMMM: 9 9 C 1.1550 1.0720 0.6990 + QMMM: 10 10 H -0.3330 -0.4760 0.7420 + QMMM: 11 11 C 1.5970 2.1840 1.3810 + QMMM: 12 12 H 1.6400 0.7440 -0.2010 + QMMM: 13 13 H 2.4420 2.7430 1.0170 + +-------------------------------------------------------------------------------- + RESULTS +-------------------------------------------------------------------------------- + + iter sqm energy rms gradient + ---- ------------------- ----------------------- +xmin 10 33.5359 kcal/mol 0.0648 kcal/(mol*A) +xmin 20 33.3605 kcal/mol 2.9126 kcal/(mol*A) +xmin 30 32.8935 kcal/mol 0.2527 kcal/(mol*A) +xmin 40 32.8838 kcal/mol 0.0537 kcal/(mol*A) +xmin 50 32.8834 kcal/mol 0.0102 kcal/(mol*A) +xmin 60 32.8833 kcal/mol 0.0020 kcal/(mol*A) + ... geometry converged ! + + Final MO eigenvalues (eV): + -39.9239 -35.3153 -32.8895 -29.5926 -24.0617 -23.2695 -18.1247 -17.8391 + -16.8615 -15.5408 -14.8743 -14.4815 -13.8252 -12.8035 -11.7649 -10.5917 + -10.5457 -8.8383 0.3220 0.4382 2.6389 2.8672 3.6975 3.8711 + 4.0454 4.1744 4.4373 4.7364 4.9688 5.3485 5.5584 5.8794 + 6.1725 6.9900 + + Heat of formation = 32.88333532 kcal/mol ( 1.42592842 eV) + + Total SCF energy = -26203.17173278 kcal/mol ( -1136.25479089 eV) + Electronic energy = -102669.26620941 kcal/mol ( -4452.07346643 eV) + Core-core repulsion = 76466.09447663 kcal/mol ( 3315.81867554 eV) + + Atomic Charges for Step 1 : + Atom Element Mulliken Charge + 1 C 0.105 + 2 N -0.324 + 3 C -0.235 + 4 N -0.198 + 5 H 0.204 + 6 H 0.193 + 7 C -0.059 + 8 H 0.141 + 9 C -0.230 + 10 H 0.135 + 11 C -0.031 + 12 H 0.143 + 13 H 0.156 + Total Mulliken Charge = -0.000 + + X Y Z TOTAL + QM DIPOLE -1.768 -0.338 -0.580 1.891 + + Final Structure + + QMMM: QM Region Cartesian Coordinates (*=link atom) + QMMM: QM_NO. MM_NO. ATOM X Y Z + QMMM: 1 1 C 0.0389 2.0017 3.0427 + QMMM: 2 2 N -0.4634 2.4081 4.2873 + QMMM: 3 3 C -0.5107 0.8424 2.4126 + QMMM: 4 4 N 1.0975 2.6846 2.4920 + QMMM: 5 5 H -0.1848 3.3129 4.5972 + QMMM: 6 6 H -1.4313 2.2158 4.4122 + QMMM: 7 7 C 0.0594 0.3846 1.2306 + QMMM: 8 8 H -1.3621 0.3152 2.8622 + QMMM: 9 9 C 1.1460 1.0651 0.6800 + QMMM: 10 10 H -0.3464 -0.5099 0.7348 + QMMM: 11 11 C 1.6183 2.2039 1.3541 + QMMM: 12 12 H 1.6200 0.7291 -0.2494 + QMMM: 13 13 H 2.4726 2.7815 0.9546 + + --------- Calculation Completed ---------- + diff --git a/tests/amber/sqm_opt.out b/tests/amber/sqm_opt.out new file mode 100644 index 000000000..6e32002bd --- /dev/null +++ b/tests/amber/sqm_opt.out @@ -0,0 +1,771 @@ + -------------------------------------------------------- + AMBER SQM VERSION 19 + + By + Ross C. Walker, Michael F. Crowley, Scott Brozell, + Tim Giese, Andreas W. Goetz, + Tai-Sung Lee and David A. Case + + -------------------------------------------------------- + + +-------------------------------------------------------------------------------- + QM CALCULATION INFO +-------------------------------------------------------------------------------- + +| QMMM: Citation for AMBER QMMM Run: +| QMMM: R.C. Walker, M.F. Crowley and D.A. Case, J. COMP. CHEM. 29:1019, 2008 + +| QMMM: DFTB Calculation - Additional citation for AMBER DFTB QMMM Run: +| QMMM: Seabra, G.M., Walker, R.C. et al., J. PHYS. CHEM. A., 111, 5655, (2007) + +| QMMM: DFTB3 - Additional citation to follow. Implementation by: +| QMMM: A.W. Goetz +| QMMM: +| QMMM: DFTB3 method citation: +| QMMM: M. Gaus, Q. Cui, M. Elstner, J. CHEM. THEORY COMPUT. 7, 931 (2011) +| QMMM: +| QMMM: DFTB3 dispersion correction [D3(BJ)] and halogen correction not available. + +| QMMM: Please cite also the appropriate references for the DFTB parameters +| QMMM: that you are using (see the manual and www.dftb.org). + + +QMMM: SINGLET STATE CALCULATION +QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 4 + +| QMMM: *** SCF convergence criteria *** +| QMMM: Energy change : 0.1D-07 kcal/mol +| QMMM: Error matrix |FP-PF| : 0.1D+00 au +| QMMM: Density matrix change : 0.5D-05 +| QMMM: Maximum number of SCF cycles : 1000 + DFTB: Number of atom types = 2 + + Parameter files: + TYP (AT) TYP (AT) SK integral FILE +| 1 1 (C ) 1 (C ) /usr/local/amber20/dat/slko/3ob-3-1/C-C.skf +| 2 1 (C ) 2 (H ) /usr/local/amber20/dat/slko/3ob-3-1/C-H.skf +| 3 2 (H ) 1 (C ) /usr/local/amber20/dat/slko/3ob-3-1/H-C.skf +| 4 2 (H ) 2 (H ) /usr/local/amber20/dat/slko/3ob-3-1/H-H.skf + +QMMM: Hubbard Derivatives dU/dq: +QMMM: C -0.149200 +QMMM: H -0.185700 + +QMMM: zeta = 4.000000 + + QMMM: QM Region Cartesian Coordinates (*=link atom) + QMMM: QM_NO. MM_NO. ATOM X Y Z + QMMM: 1 1 C -0.0221 0.0032 0.0165 + QMMM: 2 2 H -0.6690 0.8894 -0.1009 + QMMM: 3 3 H -0.3778 -0.8578 -0.5883 + QMMM: 4 4 H 0.0964 -0.3151 1.0638 + QMMM: 5 5 H 0.9725 0.2803 -0.3911 + +-------------------------------------------------------------------------------- + RESULTS +-------------------------------------------------------------------------------- + + QMMM SCC-DFTB: No external charges defined. + + QMMM SCC-DFTB: QM Region Input Cartesian Coordinates + QMMM SCC-DFTB: NO. TYP L AT# SYM X Y Z Charge + QMMM SCC-DFTB: 1 1 2 6 C -0.0221000000 0.0032000000 0.0165000000 0.0000000000 + QMMM SCC-DFTB: 2 2 1 1 H -0.6690000000 0.8894000000 -0.1009000000 0.0000000000 + QMMM SCC-DFTB: 3 2 1 1 H -0.3778000000 -0.8578000000 -0.5883000000 0.0000000000 + QMMM SCC-DFTB: 4 2 1 1 H 0.0964000000 -0.3151000000 1.0638000000 0.0000000000 + QMMM SCC-DFTB: 5 2 1 1 H 0.9725000000 0.2803000000 -0.3911000000 0.0000000000 + + QMMM SCC-DFTB: SCC convergence criteria: + QMMM SCC-DFTB: Energy: 1.0E-08 + QMMM SCC-DFTB: Charge: 5.0E-06 + QMMM SCC-DFTB: Telec : 0.000K + QMMM SCC-DFTB: It# Energy Diff MaxChDiff At# Index Symb MullikCh + QMMM SCC-DFTB: 1 -3.157799880131646 + QMMM SCC-DFTB: 2 -3.157824613290581 -0.000024733158935 0.298293766328793 1 1 C -0.37250 + QMMM SCC-DFTB: 3 -3.158199563935489 -0.000374950644908 0.019934591031811 1 1 C -0.39847 + QMMM SCC-DFTB: 4 -3.158238966380289 -0.000039402444800 0.002476750818148 1 1 C -0.40133 + QMMM SCC-DFTB: 5 -3.158255573884495 -0.000016607504205 0.004585404872750 1 1 C -0.40251 + QMMM SCC-DFTB: 6 -3.158245092771366 0.000010481113129 0.000107585599371 1 1 C -0.40174 + QMMM SCC-DFTB: 7 -3.158244836495692 0.000000256275674 0.000002411826609 1 1 C -0.40172 + QMMM SCC-DFTB: 8 -3.158244842549473 -0.000000006053781 0.000000199663518 1 1 C -0.40172 + QMMM SCC-DFTB: SCC-DFTB for step 0 converged in 8 cycles. + + QMMM SCC-DFTB: + QMMM SCC-DFTB: Atomization Energy (eV) = -69.728891832600 + QMMM SCC-DFTB: Electronic Energy (eV) = -85.935842165771 + QMMM SCC-DFTB: Repulsive Energy (eV) = -1.924790869738 + QMMM SCC-DFTB: Total Energy (eV) = -87.860633035509 + QMMM SCC-DFTB: SCF Energy (eV) = -18.131741202909 + QMMM SCC-DFTB: + QMMM SCC-DFTB: + QMMM SCC-DFTB: Atomization Energy (a.u.) = -2.562620060000 + QMMM SCC-DFTB: Electronic Energy (a.u.) = -3.158244842549 + QMMM SCC-DFTB: Repulsive Energy (a.u.) = -0.070738363460 + QMMM SCC-DFTB: Total Energy (a.u.) = -3.228983206009 + QMMM SCC-DFTB: SCF Energy (a.u.) = -0.666363146009 + QMMM SCC-DFTB: +QMMM: +QMMM: SCF Energy = -418.13608388028837 KCal/mol, -1749.48137495512651 KJ/mol +QMMM: +QMMM: Electronic energy = -85.93584217 eV ( -1981.76645618 KCal/mol) +QMMM: Repulsive energy = -1.92479087 eV ( -44.38760225 KCal/mol) +QMMM: Total energy = -87.86063304 eV ( -2026.15405843 KCal/mol) +QMMM: +QMMM: Forces on QM atoms from SCF calculation +QMMM: Atm 1: -13.74670327739973 3.65547862388900 13.81483034563851 +QMMM: Atm 2: -4.90340977577246 16.35088467587560 -5.20621249045626 +QMMM: Atm 3: -1.43273040245665 -17.63544875270559 -11.91662605007330 +QMMM: Atm 4: 4.44538283013336 -7.38377343857182 12.75287244204118 +QMMM: Atm 5: 15.63746062570429 5.01285889151487 -9.44486424761330 + QMMM SCC-DFTB: No external charges defined. + + QMMM SCC-DFTB: QM Region Input Cartesian Coordinates + QMMM SCC-DFTB: NO. TYP L AT# SYM X Y Z Charge + QMMM SCC-DFTB: 1 1 2 6 C -0.0220999687 0.0031999917 0.0164999685 -0.4017199086 + QMMM SCC-DFTB: 2 2 1 1 H -0.6689999888 0.8893999627 -0.1008999881 0.1047408987 + QMMM SCC-DFTB: 3 2 1 1 H -0.3777999967 -0.8577999598 -0.5882999728 0.0991061487 + QMMM SCC-DFTB: 4 2 1 1 H 0.0963999899 -0.3150999832 1.0637999709 0.1043123572 + QMMM SCC-DFTB: 5 2 1 1 H 0.9724999643 0.2802999886 -0.3910999785 0.0935605041 + + QMMM SCC-DFTB: SCC convergence criteria: + QMMM SCC-DFTB: Energy: 1.0E-08 + QMMM SCC-DFTB: Charge: 5.0E-06 + QMMM SCC-DFTB: Telec : 0.000K + QMMM SCC-DFTB: It# Energy Diff MaxChDiff At# Index Symb MullikCh + QMMM SCC-DFTB: 1 -3.158244872256237 + QMMM SCC-DFTB: 2 -3.158244872254534 0.000000000001703 0.000000015122551 4 4 H 0.10431 + QMMM SCC-DFTB: SCC-DFTB for step 0 converged in 2 cycles. + + QMMM SCC-DFTB: + QMMM SCC-DFTB: Atomization Energy (eV) = -69.728891832600 + QMMM SCC-DFTB: Electronic Energy (eV) = -85.935842974046 + QMMM SCC-DFTB: Repulsive Energy (eV) = -1.924790223407 + QMMM SCC-DFTB: Total Energy (eV) = -87.860633197453 + QMMM SCC-DFTB: SCF Energy (eV) = -18.131741364853 + QMMM SCC-DFTB: + QMMM SCC-DFTB: + QMMM SCC-DFTB: Atomization Energy (a.u.) = -2.562620060000 + QMMM SCC-DFTB: Electronic Energy (a.u.) = -3.158244872255 + QMMM SCC-DFTB: Repulsive Energy (a.u.) = -0.070738339706 + QMMM SCC-DFTB: Total Energy (a.u.) = -3.228983211961 + QMMM SCC-DFTB: SCF Energy (a.u.) = -0.666363151961 + QMMM SCC-DFTB: +QMMM: +QMMM: SCF Energy = -418.13608761487853 KCal/mol, -1749.48139058065181 KJ/mol +QMMM: +QMMM: Electronic energy = -85.93584297 eV ( -1981.76647482 KCal/mol) +QMMM: Repulsive energy = -1.92479022 eV ( -44.38758734 KCal/mol) +QMMM: Total energy = -87.86063320 eV ( -2026.15406217 KCal/mol) +QMMM: +QMMM: Forces on QM atoms from SCF calculation +QMMM: Atm 1: -13.74666278262608 3.65546521339185 13.81478479550825 +QMMM: Atm 2: -4.90340646058408 16.35087377436513 -5.20620722220688 +QMMM: Atm 3: -1.43272261896924 -17.63541726762958 -11.91660188136875 +QMMM: Atm 4: 4.44537812583215 -7.38376888783980 12.75286665628583 +QMMM: Atm 5: 15.63741373622763 5.01284716771441 -9.44484234833637 + QMMM SCC-DFTB: No external charges defined. + + QMMM SCC-DFTB: QM Region Input Cartesian Coordinates + QMMM SCC-DFTB: NO. TYP L AT# SYM X Y Z Charge + QMMM SCC-DFTB: 1 1 2 6 C -0.0221000121 0.0032000084 0.0165000217 -0.4017199009 + QMMM SCC-DFTB: 2 2 1 1 H -0.6689999826 0.8893999415 -0.1008999849 0.1047408876 + QMMM SCC-DFTB: 3 2 1 1 H -0.3778000082 -0.8577999755 -0.5882999891 0.0991061590 + QMMM SCC-DFTB: 4 2 1 1 H 0.0963999875 -0.3150999729 1.0637999491 0.1043123380 + QMMM SCC-DFTB: 5 2 1 1 H 0.9725000154 0.2802999985 -0.3910999967 0.0935605164 + + QMMM SCC-DFTB: SCC convergence criteria: + QMMM SCC-DFTB: Energy: 1.0E-08 + QMMM SCC-DFTB: Charge: 5.0E-06 + QMMM SCC-DFTB: Telec : 0.000K + QMMM SCC-DFTB: It# Energy Diff MaxChDiff At# Index Symb MullikCh + QMMM SCC-DFTB: 1 -3.158244864097563 + QMMM SCC-DFTB: 2 -3.158244864091829 0.000000000005735 0.000000028544296 5 5 H 0.09356 + QMMM SCC-DFTB: SCC-DFTB for step 0 converged in 2 cycles. + + QMMM SCC-DFTB: + QMMM SCC-DFTB: Atomization Energy (eV) = -69.728891832600 + QMMM SCC-DFTB: Electronic Energy (eV) = -85.935842751939 + QMMM SCC-DFTB: Repulsive Energy (eV) = -1.924790352857 + QMMM SCC-DFTB: Total Energy (eV) = -87.860633104795 + QMMM SCC-DFTB: SCF Energy (eV) = -18.131741272195 + QMMM SCC-DFTB: + QMMM SCC-DFTB: + QMMM SCC-DFTB: Atomization Energy (a.u.) = -2.562620060000 + QMMM SCC-DFTB: Electronic Energy (a.u.) = -3.158244864092 + QMMM SCC-DFTB: Repulsive Energy (a.u.) = -0.070738344464 + QMMM SCC-DFTB: Total Energy (a.u.) = -3.228983208556 + QMMM SCC-DFTB: SCF Energy (a.u.) = -0.666363148556 + QMMM SCC-DFTB: +QMMM: +QMMM: SCF Energy = -418.13608547809997 KCal/mol, -1749.48138164037027 KJ/mol +QMMM: +QMMM: Electronic energy = -85.93584275 eV ( -1981.76646970 KCal/mol) +QMMM: Repulsive energy = -1.92479035 eV ( -44.38759033 KCal/mol) +QMMM: Total energy = -87.86063310 eV ( -2026.15406003 KCal/mol) +QMMM: +QMMM: Forces on QM atoms from SCF calculation +QMMM: Atm 1: -13.74674292408972 3.65549549628298 13.81488140458653 +QMMM: Atm 2: -4.90338368522172 16.35084405392652 -5.20620836094378 +QMMM: Atm 3: -1.43272964586336 -17.63544295426037 -11.91662475897387 +QMMM: Atm 4: 4.44537778375399 -7.38375816312764 12.75282322394532 +QMMM: Atm 5: 15.63747847251340 5.01286156692956 -9.44487150789251 + QMMM SCC-DFTB: No external charges defined. + + QMMM SCC-DFTB: QM Region Input Cartesian Coordinates + QMMM SCC-DFTB: NO. TYP L AT# SYM X Y Z Charge + QMMM SCC-DFTB: 1 1 2 6 C -0.0220999770 0.0031999942 0.0164999786 -0.4017198929 + QMMM SCC-DFTB: 2 2 1 1 H -0.6690000286 0.8893999644 -0.1008999763 0.1047409081 + QMMM SCC-DFTB: 3 2 1 1 H -0.3778000356 -0.8577999896 -0.5883000054 0.0991061407 + QMMM SCC-DFTB: 4 2 1 1 H 0.0963999854 -0.3150999728 1.0638000028 0.1043123640 + QMMM SCC-DFTB: 5 2 1 1 H 0.9725000558 0.2803000039 -0.3910999998 0.0935604801 + + QMMM SCC-DFTB: SCC convergence criteria: + QMMM SCC-DFTB: Energy: 1.0E-08 + QMMM SCC-DFTB: Charge: 5.0E-06 + QMMM SCC-DFTB: Telec : 0.000K + QMMM SCC-DFTB: It# Energy Diff MaxChDiff At# Index Symb MullikCh + QMMM SCC-DFTB: 1 -3.158244838402994 + QMMM SCC-DFTB: 2 -3.158244838395710 0.000000000007284 0.000000023300674 4 4 H 0.10431 + QMMM SCC-DFTB: SCC-DFTB for step 0 converged in 2 cycles. + + QMMM SCC-DFTB: + QMMM SCC-DFTB: Atomization Energy (eV) = -69.728891832600 + QMMM SCC-DFTB: Electronic Energy (eV) = -85.935842052747 + QMMM SCC-DFTB: Repulsive Energy (eV) = -1.924790997617 + QMMM SCC-DFTB: Total Energy (eV) = -87.860633050364 + QMMM SCC-DFTB: SCF Energy (eV) = -18.131741217764 + QMMM SCC-DFTB: + QMMM SCC-DFTB: + QMMM SCC-DFTB: Atomization Energy (a.u.) = -2.562620060000 + QMMM SCC-DFTB: Electronic Energy (a.u.) = -3.158244838396 + QMMM SCC-DFTB: Repulsive Energy (a.u.) = -0.070738368159 + QMMM SCC-DFTB: Total Energy (a.u.) = -3.228983206555 + QMMM SCC-DFTB: SCF Energy (a.u.) = -0.666363146555 + QMMM SCC-DFTB: +QMMM: +QMMM: SCF Energy = -418.13608422286637 KCal/mol, -1749.48137638847288 KJ/mol +QMMM: +QMMM: Electronic energy = -85.93584205 eV ( -1981.76645358 KCal/mol) +QMMM: Repulsive energy = -1.92479100 eV ( -44.38760520 KCal/mol) +QMMM: Total energy = -87.86063305 eV ( -2026.15405877 KCal/mol) +QMMM: +QMMM: Forces on QM atoms from SCF calculation +QMMM: Atm 1: -13.74670305475924 3.65547229171135 13.81481909316784 +QMMM: Atm 2: -4.90341744044170 16.35087993595888 -5.20620701223694 +QMMM: Atm 3: -1.43273826196118 -17.63544523659553 -11.91662485212175 +QMMM: Atm 4: 4.44537952259198 -7.38376958855279 12.75287923818410 +QMMM: Atm 5: 15.63747923478301 5.01286259730783 -9.44486646623504 + QMMM SCC-DFTB: No external charges defined. + + QMMM SCC-DFTB: QM Region Input Cartesian Coordinates + QMMM SCC-DFTB: NO. TYP L AT# SYM X Y Z Charge + QMMM SCC-DFTB: 1 1 2 6 C -0.0022758867 -0.0007767586 -0.0007109555 -0.4017198684 + QMMM SCC-DFTB: 2 2 1 1 H -0.6673769496 0.8463624077 -0.0844628839 0.1047408826 + QMMM SCC-DFTB: 3 2 1 1 H -0.3882629741 -0.8284725465 -0.5733587230 0.0991061497 + QMMM SCC-DFTB: 4 2 1 1 H 0.0840834583 -0.2923013588 1.0377587851 0.1043123345 + QMMM SCC-DFTB: 5 2 1 1 H 0.9738324351 0.2751884580 -0.3792280081 0.0935605016 + + QMMM SCC-DFTB: SCC convergence criteria: + QMMM SCC-DFTB: Energy: 1.0E-08 + QMMM SCC-DFTB: Charge: 5.0E-06 + QMMM SCC-DFTB: Telec : 0.000K + QMMM SCC-DFTB: It# Energy Diff MaxChDiff At# Index Symb MullikCh + QMMM SCC-DFTB: 1 -3.177019277204838 + QMMM SCC-DFTB: 2 -3.177025052002878 -0.000005774798040 0.010493789293413 1 1 C -0.41474 + QMMM SCC-DFTB: 3 -3.177047239463107 -0.000022187460229 0.002204125798446 1 1 C -0.41618 + QMMM SCC-DFTB: 4 -3.177053122189775 -0.000005882726668 0.000021626035352 2 2 H 0.10441 + QMMM SCC-DFTB: 5 -3.177053178549945 -0.000000056360170 0.000001222939759 2 2 H 0.10441 + QMMM SCC-DFTB: 6 -3.177053178489194 0.000000000060751 0.000000018760599 1 1 C -0.41657 + QMMM SCC-DFTB: SCC-DFTB for step 0 converged in 6 cycles. + + QMMM SCC-DFTB: + QMMM SCC-DFTB: Atomization Energy (eV) = -69.728891832600 + QMMM SCC-DFTB: Electronic Energy (eV) = -86.447616986691 + QMMM SCC-DFTB: Repulsive Energy (eV) = -1.471967370268 + QMMM SCC-DFTB: Total Energy (eV) = -87.919584356959 + QMMM SCC-DFTB: SCF Energy (eV) = -18.190692524359 + QMMM SCC-DFTB: + QMMM SCC-DFTB: + QMMM SCC-DFTB: Atomization Energy (a.u.) = -2.562620060000 + QMMM SCC-DFTB: Electronic Energy (a.u.) = -3.177053178489 + QMMM SCC-DFTB: Repulsive Energy (a.u.) = -0.054096558996 + QMMM SCC-DFTB: Total Energy (a.u.) = -3.231149737485 + QMMM SCC-DFTB: SCF Energy (a.u.) = -0.668529677485 + QMMM SCC-DFTB: +QMMM: +QMMM: SCF Energy = -419.49556030423253 KCal/mol, -1755.16942431290886 KJ/mol +QMMM: +QMMM: Electronic energy = -86.44761699 eV ( -1993.56849533 KCal/mol) +QMMM: Repulsive energy = -1.47196737 eV ( -33.94503953 KCal/mol) +QMMM: Total energy = -87.91958436 eV ( -2027.51353486 KCal/mol) +QMMM: +QMMM: Forces on QM atoms from SCF calculation +QMMM: Atm 1: -3.00001738071813 -1.50619543749513 -1.58741102759545 +QMMM: Atm 2: 0.60135963409961 0.36993708543853 0.02617975416810 +QMMM: Atm 3: 1.00751030160294 0.98592419104974 1.13885513088302 +QMMM: Atm 4: 0.13675393072060 -0.51889044079648 1.02882655685741 +QMMM: Atm 5: 1.25439351430015 0.66922460179871 -0.60645041442821 + QMMM SCC-DFTB: No external charges defined. + + QMMM SCC-DFTB: QM Region Input Cartesian Coordinates + QMMM SCC-DFTB: NO. TYP L AT# SYM X Y Z Charge + QMMM SCC-DFTB: 1 1 2 6 C -0.0022758254 -0.0007767336 -0.0007109343 -0.4165722368 + QMMM SCC-DFTB: 2 2 1 1 H -0.6673769737 0.8463623871 -0.0844628744 0.1044109119 + QMMM SCC-DFTB: 3 2 1 1 H -0.3882630080 -0.8284725620 -0.5733587476 0.1048882360 + QMMM SCC-DFTB: 4 2 1 1 H 0.0840834501 -0.2923013382 1.0377587695 0.1038385532 + QMMM SCC-DFTB: 5 2 1 1 H 0.9738324400 0.2751884484 -0.3792279986 0.1034345357 + + QMMM SCC-DFTB: SCC convergence criteria: + QMMM SCC-DFTB: Energy: 1.0E-08 + QMMM SCC-DFTB: Charge: 5.0E-06 + QMMM SCC-DFTB: Telec : 0.000K + QMMM SCC-DFTB: It# Energy Diff MaxChDiff At# Index Symb MullikCh + QMMM SCC-DFTB: 1 -3.177053176423371 + QMMM SCC-DFTB: 2 -3.177053176424210 -0.000000000000839 0.000000021241782 5 5 H 0.10343 + QMMM SCC-DFTB: SCC-DFTB for step 0 converged in 2 cycles. + + QMMM SCC-DFTB: + QMMM SCC-DFTB: Atomization Energy (eV) = -69.728891832600 + QMMM SCC-DFTB: Electronic Energy (eV) = -86.447616930503 + QMMM SCC-DFTB: Repulsive Energy (eV) = -1.471967444611 + QMMM SCC-DFTB: Total Energy (eV) = -87.919584375114 + QMMM SCC-DFTB: SCF Energy (eV) = -18.190692542514 + QMMM SCC-DFTB: + QMMM SCC-DFTB: + QMMM SCC-DFTB: Atomization Energy (a.u.) = -2.562620060000 + QMMM SCC-DFTB: Electronic Energy (a.u.) = -3.177053176424 + QMMM SCC-DFTB: Repulsive Energy (a.u.) = -0.054096561728 + QMMM SCC-DFTB: Total Energy (a.u.) = -3.231149738152 + QMMM SCC-DFTB: SCF Energy (a.u.) = -0.668529678152 + QMMM SCC-DFTB: +QMMM: +QMMM: SCF Energy = -419.49556072291301 KCal/mol, -1755.16942606466819 KJ/mol +QMMM: +QMMM: Electronic energy = -86.44761693 eV ( -1993.56849403 KCal/mol) +QMMM: Repulsive energy = -1.47196744 eV ( -33.94504124 KCal/mol) +QMMM: Total energy = -87.91958438 eV ( -2027.51353527 KCal/mol) +QMMM: +QMMM: Forces on QM atoms from SCF calculation +QMMM: Atm 1: -2.99993072311282 -1.50614849359069 -1.58736044544401 +QMMM: Atm 2: 0.60134391066191 0.36993942396946 0.02617856069717 +QMMM: Atm 3: 1.00748094020025 0.98587971470655 1.13882119827186 +QMMM: Atm 4: 0.13674581727437 -0.51888280486258 1.02879998530180 +QMMM: Atm 5: 1.25436005443588 0.66921216009831 -0.60643929883291 + QMMM SCC-DFTB: No external charges defined. + + QMMM SCC-DFTB: QM Region Input Cartesian Coordinates + QMMM SCC-DFTB: NO. TYP L AT# SYM X Y Z Charge + QMMM SCC-DFTB: 1 1 2 6 C -0.0022758759 -0.0007767626 -0.0007109613 -0.4165722380 + QMMM SCC-DFTB: 2 2 1 1 H -0.6673769734 0.8463623560 -0.0844628783 0.1044109015 + QMMM SCC-DFTB: 3 2 1 1 H -0.3882629907 -0.8284725004 -0.5733587378 0.1048882103 + QMMM SCC-DFTB: 4 2 1 1 H 0.0840834733 -0.2923013234 1.0377587795 0.1038385635 + QMMM SCC-DFTB: 5 2 1 1 H 0.9738324498 0.2751884322 -0.3792279874 0.1034345627 + + QMMM SCC-DFTB: SCC convergence criteria: + QMMM SCC-DFTB: Energy: 1.0E-08 + QMMM SCC-DFTB: Charge: 5.0E-06 + QMMM SCC-DFTB: Telec : 0.000K + QMMM SCC-DFTB: It# Energy Diff MaxChDiff At# Index Symb MullikCh + QMMM SCC-DFTB: 1 -3.177053189902282 + QMMM SCC-DFTB: 2 -3.177053189906454 -0.000000000004173 0.000000029572285 3 3 H 0.10489 + QMMM SCC-DFTB: SCC-DFTB for step 0 converged in 2 cycles. + + QMMM SCC-DFTB: + QMMM SCC-DFTB: Atomization Energy (eV) = -69.728891832600 + QMMM SCC-DFTB: Electronic Energy (eV) = -86.447617297355 + QMMM SCC-DFTB: Repulsive Energy (eV) = -1.471967063523 + QMMM SCC-DFTB: Total Energy (eV) = -87.919584360878 + QMMM SCC-DFTB: SCF Energy (eV) = -18.190692528278 + QMMM SCC-DFTB: + QMMM SCC-DFTB: + QMMM SCC-DFTB: Atomization Energy (a.u.) = -2.562620060000 + QMMM SCC-DFTB: Electronic Energy (a.u.) = -3.177053189906 + QMMM SCC-DFTB: Repulsive Energy (a.u.) = -0.054096547722 + QMMM SCC-DFTB: Total Energy (a.u.) = -3.231149737629 + QMMM SCC-DFTB: SCF Energy (a.u.) = -0.668529677629 + QMMM SCC-DFTB: +QMMM: +QMMM: SCF Energy = -419.49556039461277 KCal/mol, -1755.16942469105993 KJ/mol +QMMM: +QMMM: Electronic energy = -86.44761730 eV ( -1993.56850249 KCal/mol) +QMMM: Repulsive energy = -1.47196706 eV ( -33.94503245 KCal/mol) +QMMM: Total energy = -87.91958436 eV ( -2027.51353495 KCal/mol) +QMMM: +QMMM: Forces on QM atoms from SCF calculation +QMMM: Atm 1: -3.00001595789464 -1.50619959497283 -1.58741808638720 +QMMM: Atm 2: 0.60135965944853 0.36992131728738 0.02618177329187 +QMMM: Atm 3: 1.00751092479538 0.98594231266698 1.13885924141731 +QMMM: Atm 4: 0.13675562187275 -0.51888230503968 1.02882105346303 +QMMM: Atm 5: 1.25438975749003 0.66921826988072 -0.60644398225300 + QMMM SCC-DFTB: No external charges defined. + + QMMM SCC-DFTB: QM Region Input Cartesian Coordinates + QMMM SCC-DFTB: NO. TYP L AT# SYM X Y Z Charge + QMMM SCC-DFTB: 1 1 2 6 C -0.0022759240 -0.0007767665 -0.0007109443 -0.4165722482 + QMMM SCC-DFTB: 2 2 1 1 H -0.6673769688 0.8463624208 -0.0844629104 0.1044109120 + QMMM SCC-DFTB: 3 2 1 1 H -0.3882629652 -0.8284725266 -0.5733587547 0.1048882478 + QMMM SCC-DFTB: 4 2 1 1 H 0.0840835104 -0.2923013583 1.0377588146 0.1038385508 + QMMM SCC-DFTB: 5 2 1 1 H 0.9738324306 0.2751884323 -0.3792279905 0.1034345376 + + QMMM SCC-DFTB: SCC convergence criteria: + QMMM SCC-DFTB: Energy: 1.0E-08 + QMMM SCC-DFTB: Charge: 5.0E-06 + QMMM SCC-DFTB: Telec : 0.000K + QMMM SCC-DFTB: It# Energy Diff MaxChDiff At# Index Symb MullikCh + QMMM SCC-DFTB: 1 -3.177053171661357 + QMMM SCC-DFTB: 2 -3.177053171655763 0.000000000005594 0.000000010752099 5 5 H 0.10343 + QMMM SCC-DFTB: SCC-DFTB for step 0 converged in 2 cycles. + + QMMM SCC-DFTB: + QMMM SCC-DFTB: Atomization Energy (eV) = -69.728891832600 + QMMM SCC-DFTB: Electronic Energy (eV) = -86.447616800753 + QMMM SCC-DFTB: Repulsive Energy (eV) = -1.471967554219 + QMMM SCC-DFTB: Total Energy (eV) = -87.919584354973 + QMMM SCC-DFTB: SCF Energy (eV) = -18.190692522373 + QMMM SCC-DFTB: + QMMM SCC-DFTB: + QMMM SCC-DFTB: Atomization Energy (a.u.) = -2.562620060000 + QMMM SCC-DFTB: Electronic Energy (a.u.) = -3.177053171656 + QMMM SCC-DFTB: Repulsive Energy (a.u.) = -0.054096565756 + QMMM SCC-DFTB: Total Energy (a.u.) = -3.231149737412 + QMMM SCC-DFTB: SCF Energy (a.u.) = -0.668529677412 + QMMM SCC-DFTB: +QMMM: +QMMM: SCF Energy = -419.49556025843816 KCal/mol, -1755.16942412130538 KJ/mol +QMMM: +QMMM: Electronic energy = -86.44761680 eV ( -1993.56849104 KCal/mol) +QMMM: Repulsive energy = -1.47196755 eV ( -33.94504377 KCal/mol) +QMMM: Total energy = -87.91958435 eV ( -2027.51353481 KCal/mol) +QMMM: +QMMM: Forces on QM atoms from SCF calculation +QMMM: Atm 1: -3.00004968153394 -1.50620963619432 -1.58741778817088 +QMMM: Atm 2: 0.60135657004798 0.36994265717245 0.02617394714159 +QMMM: Atm 3: 1.00751788058786 0.98593536590786 1.13885373849680 +QMMM: Atm 4: 0.13676701341870 -0.51889254828514 1.02884259812090 +QMMM: Atm 5: 1.25440821726414 0.66922416139912 -0.60645249570357 + QMMM SCC-DFTB: No external charges defined. + + QMMM SCC-DFTB: QM Region Input Cartesian Coordinates + QMMM SCC-DFTB: NO. TYP L AT# SYM X Y Z Charge + QMMM SCC-DFTB: 1 1 2 6 C 0.0000038338 -0.0000741137 -0.0000915666 -0.4165722357 + QMMM SCC-DFTB: 2 2 1 1 H -0.6690925881 0.8440618468 -0.0841048801 0.1044109150 + QMMM SCC-DFTB: 3 2 1 1 H -0.3899330263 -0.8274220054 -0.5748810102 0.1048882424 + QMMM SCC-DFTB: 4 2 1 1 H 0.0845718862 -0.2904408216 1.0372016233 0.1038385542 + QMMM SCC-DFTB: 5 2 1 1 H 0.9744495465 0.2738752702 -0.3781262149 0.1034345240 + + QMMM SCC-DFTB: SCC convergence criteria: + QMMM SCC-DFTB: Energy: 1.0E-08 + QMMM SCC-DFTB: Charge: 5.0E-06 + QMMM SCC-DFTB: Telec : 0.000K + QMMM SCC-DFTB: It# Energy Diff MaxChDiff At# Index Symb MullikCh + QMMM SCC-DFTB: 1 -3.177297107065937 + QMMM SCC-DFTB: 2 -3.177297189242046 -0.000000082176109 0.000714476993429 5 5 H 0.10434 + QMMM SCC-DFTB: 3 -3.177297448974965 -0.000000259732919 0.000050374225117 1 1 C -0.41677 + QMMM SCC-DFTB: 4 -3.177297583444879 -0.000000134469914 0.000000664777074 1 1 C -0.41678 + QMMM SCC-DFTB: 5 -3.177297585243204 -0.000000001798325 0.000000010687417 4 4 H 0.10417 + QMMM SCC-DFTB: SCC-DFTB for step 0 converged in 5 cycles. + + QMMM SCC-DFTB: + QMMM SCC-DFTB: Atomization Energy (eV) = -69.728891832600 + QMMM SCC-DFTB: Electronic Energy (eV) = -86.454267294468 + QMMM SCC-DFTB: Repulsive Energy (eV) = -1.465661705715 + QMMM SCC-DFTB: Total Energy (eV) = -87.919929000182 + QMMM SCC-DFTB: SCF Energy (eV) = -18.191037167582 + QMMM SCC-DFTB: + QMMM SCC-DFTB: + QMMM SCC-DFTB: Atomization Energy (a.u.) = -2.562620060000 + QMMM SCC-DFTB: Electronic Energy (a.u.) = -3.177297585243 + QMMM SCC-DFTB: Repulsive Energy (a.u.) = -0.053864818292 + QMMM SCC-DFTB: Total Energy (a.u.) = -3.231162403535 + QMMM SCC-DFTB: SCF Energy (a.u.) = -0.668542343535 + QMMM SCC-DFTB: +QMMM: +QMMM: SCF Energy = -419.50350812161315 KCal/mol, -1755.20267798082955 KJ/mol +QMMM: +QMMM: Electronic energy = -86.45426729 eV ( -1993.72185808 KCal/mol) +QMMM: Repulsive energy = -1.46566171 eV ( -33.79962460 KCal/mol) +QMMM: Total energy = -87.91992900 eV ( -2027.52148267 KCal/mol) +QMMM: +QMMM: Forces on QM atoms from SCF calculation +QMMM: Atm 1: -0.08397438585120 -0.11992372445546 -0.11648100404662 +QMMM: Atm 2: 0.02413338666108 -0.01213651509183 0.01920691201260 +QMMM: Atm 3: 0.04594261530503 0.10271287370538 0.09299635501682 +QMMM: Atm 4: -0.02000842001580 -0.00089167325386 0.01917324403620 +QMMM: Atm 5: 0.03390680653361 0.03023903909095 -0.01489550500940 + QMMM SCC-DFTB: No external charges defined. + + QMMM SCC-DFTB: QM Region Input Cartesian Coordinates + QMMM SCC-DFTB: NO. TYP L AT# SYM X Y Z Charge + QMMM SCC-DFTB: 1 1 2 6 C 0.0000038243 -0.0000740764 -0.0000915287 -0.4167784643 + QMMM SCC-DFTB: 2 2 1 1 H -0.6690926075 0.8440618473 -0.0841048975 0.1041805592 + QMMM SCC-DFTB: 3 2 1 1 H -0.3899330395 -0.8274220238 -0.5748810590 0.1042383015 + QMMM SCC-DFTB: 4 2 1 1 H 0.0845719235 -0.2904408174 1.0372016385 0.1041707783 + QMMM SCC-DFTB: 5 2 1 1 H 0.9744495513 0.2738752466 -0.3781262018 0.1041888253 + + QMMM SCC-DFTB: SCC convergence criteria: + QMMM SCC-DFTB: Energy: 1.0E-08 + QMMM SCC-DFTB: Charge: 5.0E-06 + QMMM SCC-DFTB: Telec : 0.000K + QMMM SCC-DFTB: It# Energy Diff MaxChDiff At# Index Symb MullikCh + QMMM SCC-DFTB: 1 -3.177297572848879 + QMMM SCC-DFTB: 2 -3.177297572844566 0.000000000004313 0.000000020485338 3 3 H 0.10424 + QMMM SCC-DFTB: SCC-DFTB for step 0 converged in 2 cycles. + + QMMM SCC-DFTB: + QMMM SCC-DFTB: Atomization Energy (eV) = -69.728891832600 + QMMM SCC-DFTB: Electronic Energy (eV) = -86.454266957101 + QMMM SCC-DFTB: Repulsive Energy (eV) = -1.465662044402 + QMMM SCC-DFTB: Total Energy (eV) = -87.919929001502 + QMMM SCC-DFTB: SCF Energy (eV) = -18.191037168902 + QMMM SCC-DFTB: + QMMM SCC-DFTB: + QMMM SCC-DFTB: Atomization Energy (a.u.) = -2.562620060000 + QMMM SCC-DFTB: Electronic Energy (a.u.) = -3.177297572845 + QMMM SCC-DFTB: Repulsive Energy (a.u.) = -0.053864830739 + QMMM SCC-DFTB: Total Energy (a.u.) = -3.231162403583 + QMMM SCC-DFTB: SCF Energy (a.u.) = -0.668542343583 + QMMM SCC-DFTB: +QMMM: +QMMM: SCF Energy = -419.50350815205553 KCal/mol, -1755.20267810820042 KJ/mol +QMMM: +QMMM: Electronic energy = -86.45426696 eV ( -1993.72185030 KCal/mol) +QMMM: Repulsive energy = -1.46566204 eV ( -33.79963241 KCal/mol) +QMMM: Total energy = -87.91992900 eV ( -2027.52148270 KCal/mol) +QMMM: +QMMM: Forces on QM atoms from SCF calculation +QMMM: Atm 1: -0.08396941860273 -0.11985835095379 -0.11642882888525 +QMMM: Atm 2: 0.02413760202554 -0.01214907360599 0.01920165485925 +QMMM: Atm 3: 0.04592229065449 0.10266729765707 0.09295742713355 +QMMM: Atm 4: -0.02000172847949 -0.00089224660803 0.01916687245340 +QMMM: Atm 5: 0.03391125450313 0.03023237989853 -0.01489712556091 + QMMM SCC-DFTB: No external charges defined. + + QMMM SCC-DFTB: QM Region Input Cartesian Coordinates + QMMM SCC-DFTB: NO. TYP L AT# SYM X Y Z Charge + QMMM SCC-DFTB: 1 1 2 6 C 0.0000038614 -0.0000741309 -0.0000915578 -0.4167784546 + QMMM SCC-DFTB: 2 2 1 1 H -0.6690926261 0.8440618880 -0.0841049009 0.1041805702 + QMMM SCC-DFTB: 3 2 1 1 H -0.3899330240 -0.8274220040 -0.5748810378 0.1042382755 + QMMM SCC-DFTB: 4 2 1 1 H 0.0845719215 -0.2904408219 1.0372016410 0.1041707902 + QMMM SCC-DFTB: 5 2 1 1 H 0.9744495193 0.2738752451 -0.3781261931 0.1041888187 + + QMMM SCC-DFTB: SCC convergence criteria: + QMMM SCC-DFTB: Energy: 1.0E-08 + QMMM SCC-DFTB: Charge: 5.0E-06 + QMMM SCC-DFTB: Telec : 0.000K + QMMM SCC-DFTB: It# Energy Diff MaxChDiff At# Index Symb MullikCh + QMMM SCC-DFTB: 1 -3.177297575948840 + QMMM SCC-DFTB: 2 -3.177297575949379 -0.000000000000539 0.000000028770979 2 2 H 0.10418 + QMMM SCC-DFTB: SCC-DFTB for step 0 converged in 2 cycles. + + QMMM SCC-DFTB: + QMMM SCC-DFTB: Atomization Energy (eV) = -69.728891832600 + QMMM SCC-DFTB: Electronic Energy (eV) = -86.454267041583 + QMMM SCC-DFTB: Repulsive Energy (eV) = -1.465661958868 + QMMM SCC-DFTB: Total Energy (eV) = -87.919929000450 + QMMM SCC-DFTB: SCF Energy (eV) = -18.191037167850 + QMMM SCC-DFTB: + QMMM SCC-DFTB: + QMMM SCC-DFTB: Atomization Energy (a.u.) = -2.562620060000 + QMMM SCC-DFTB: Electronic Energy (a.u.) = -3.177297575949 + QMMM SCC-DFTB: Repulsive Energy (a.u.) = -0.053864827595 + QMMM SCC-DFTB: Total Energy (a.u.) = -3.231162403545 + QMMM SCC-DFTB: SCF Energy (a.u.) = -0.668542343545 + QMMM SCC-DFTB: +QMMM: +QMMM: SCF Energy = -419.50350812779499 KCal/mol, -1755.20267800669421 KJ/mol +QMMM: +QMMM: Electronic energy = -86.45426704 eV ( -1993.72185225 KCal/mol) +QMMM: Repulsive energy = -1.46566196 eV ( -33.79963043 KCal/mol) +QMMM: Total energy = -87.91992900 eV ( -2027.52148268 KCal/mol) +QMMM: +QMMM: Forces on QM atoms from SCF calculation +QMMM: Atm 1: -0.08389606940974 -0.11995651422258 -0.11648189816041 +QMMM: Atm 2: 0.02409298945252 -0.01208920057537 0.01919866286834 +QMMM: Atm 3: 0.04593742903092 0.10270854098333 0.09298669811655 +QMMM: Atm 4: -0.02000477088421 -0.00089063282067 0.01917739144805 +QMMM: Atm 5: 0.03387042191143 0.03022780663044 -0.01488085456804 + QMMM SCC-DFTB: No external charges defined. + + QMMM SCC-DFTB: QM Region Input Cartesian Coordinates + QMMM SCC-DFTB: NO. TYP L AT# SYM X Y Z Charge + QMMM SCC-DFTB: 1 1 2 6 C 0.0000038176 -0.0000741005 -0.0000915615 -0.4167784558 + QMMM SCC-DFTB: 2 2 1 1 H -0.6690925757 0.8440618436 -0.0841048900 0.1041805336 + QMMM SCC-DFTB: 3 2 1 1 H -0.3899329958 -0.8274219846 -0.5748810036 0.1042383039 + QMMM SCC-DFTB: 4 2 1 1 H 0.0845719140 -0.2904408194 1.0372015916 0.1041707818 + QMMM SCC-DFTB: 5 2 1 1 H 0.9744494919 0.2738752371 -0.3781261851 0.1041888366 + + QMMM SCC-DFTB: SCC convergence criteria: + QMMM SCC-DFTB: Energy: 1.0E-08 + QMMM SCC-DFTB: Charge: 5.0E-06 + QMMM SCC-DFTB: Telec : 0.000K + QMMM SCC-DFTB: It# Energy Diff MaxChDiff At# Index Symb MullikCh + QMMM SCC-DFTB: 1 -3.177297609890104 + QMMM SCC-DFTB: 2 -3.177297609902009 -0.000000000011905 0.000000031528976 2 2 H 0.10418 + QMMM SCC-DFTB: SCC-DFTB for step 0 converged in 2 cycles. + + QMMM SCC-DFTB: + QMMM SCC-DFTB: Atomization Energy (eV) = -69.728891832600 + QMMM SCC-DFTB: Electronic Energy (eV) = -86.454267965434 + QMMM SCC-DFTB: Repulsive Energy (eV) = -1.465661033211 + QMMM SCC-DFTB: Total Energy (eV) = -87.919928998644 + QMMM SCC-DFTB: SCF Energy (eV) = -18.191037166044 + QMMM SCC-DFTB: + QMMM SCC-DFTB: + QMMM SCC-DFTB: Atomization Energy (a.u.) = -2.562620060000 + QMMM SCC-DFTB: Electronic Energy (a.u.) = -3.177297609902 + QMMM SCC-DFTB: Repulsive Energy (a.u.) = -0.053864793576 + QMMM SCC-DFTB: Total Energy (a.u.) = -3.231162403478 + QMMM SCC-DFTB: SCF Energy (a.u.) = -0.668542343478 + QMMM SCC-DFTB: +QMMM: +QMMM: SCF Energy = -419.50350808614820 KCal/mol, -1755.20267783244412 KJ/mol +QMMM: +QMMM: Electronic energy = -86.45426797 eV ( -1993.72187355 KCal/mol) +QMMM: Repulsive energy = -1.46566103 eV ( -33.79960909 KCal/mol) +QMMM: Total energy = -87.91992900 eV ( -2027.52148264 KCal/mol) +QMMM: +QMMM: Forces on QM atoms from SCF calculation +QMMM: Atm 1: -0.08396699091083 -0.11991097989157 -0.11648255229622 +QMMM: Atm 2: 0.02414617070286 -0.01215050708276 0.01920612150528 +QMMM: Atm 3: 0.04595307066413 0.10272477147955 0.09300363203994 +QMMM: Atm 4: -0.02000388964462 -0.00088812436557 0.01915299001483 +QMMM: Atm 5: 0.03387164178397 0.03022483954725 -0.01488018434134 + QMMM SCC-DFTB: No external charges defined. + + QMMM SCC-DFTB: QM Region Input Cartesian Coordinates + QMMM SCC-DFTB: NO. TYP L AT# SYM X Y Z Charge + QMMM SCC-DFTB: 1 1 2 6 C 0.0000028335 -0.0000024337 0.0000027987 -0.4167784825 + QMMM SCC-DFTB: 2 2 1 1 H -0.6691668036 0.8441000307 -0.0841661042 0.1041805735 + QMMM SCC-DFTB: 3 2 1 1 H -0.3899499108 -0.8274546196 -0.5750132435 0.1042383013 + QMMM SCC-DFTB: 4 2 1 1 H 0.0846969405 -0.2904312731 1.0372413187 0.1041707840 + QMMM SCC-DFTB: 5 2 1 1 H 0.9744164720 0.2737884277 -0.3780667942 0.1041888237 + + QMMM SCC-DFTB: SCC convergence criteria: + QMMM SCC-DFTB: Energy: 1.0E-08 + QMMM SCC-DFTB: Charge: 5.0E-06 + QMMM SCC-DFTB: Telec : 0.000K + QMMM SCC-DFTB: It# Energy Diff MaxChDiff At# Index Symb MullikCh + QMMM SCC-DFTB: 1 -3.177269698695105 + QMMM SCC-DFTB: 2 -3.177269688959342 0.000000009735763 0.000046807800887 3 3 H 0.10418 + QMMM SCC-DFTB: 3 -3.177269657215860 0.000000031743483 0.000005855871898 1 1 C -0.41675 + QMMM SCC-DFTB: 4 -3.177269641375190 0.000000015840670 0.000000000735283 3 3 H 0.10419 + QMMM SCC-DFTB: 5 -3.177269641376874 -0.000000000001684 0.000000000023997 2 2 H 0.10419 + QMMM SCC-DFTB: SCC-DFTB for step 0 converged in 5 cycles. + + QMMM SCC-DFTB: + QMMM SCC-DFTB: Atomization Energy (eV) = -69.728891832600 + QMMM SCC-DFTB: Electronic Energy (eV) = -86.453506941865 + QMMM SCC-DFTB: Repulsive Energy (eV) = -1.466423047235 + QMMM SCC-DFTB: Total Energy (eV) = -87.919929989100 + QMMM SCC-DFTB: SCF Energy (eV) = -18.191038156500 + QMMM SCC-DFTB: + QMMM SCC-DFTB: + QMMM SCC-DFTB: Atomization Energy (a.u.) = -2.562620060000 + QMMM SCC-DFTB: Electronic Energy (a.u.) = -3.177269641377 + QMMM SCC-DFTB: Repulsive Energy (a.u.) = -0.053892798502 + QMMM SCC-DFTB: Total Energy (a.u.) = -3.231162439879 + QMMM SCC-DFTB: SCF Energy (a.u.) = -0.668542379879 + QMMM SCC-DFTB: +QMMM: +QMMM: SCF Energy = -419.50353092704279 KCal/mol, -1755.20277339874701 KJ/mol +QMMM: +QMMM: Electronic energy = -86.45350694 eV ( -1993.70432359 KCal/mol) +QMMM: Repulsive energy = -1.46642305 eV ( -33.81718189 KCal/mol) +QMMM: Total energy = -87.91992999 eV ( -2027.52150548 KCal/mol) +QMMM: +QMMM: Forces on QM atoms from SCF calculation +QMMM: Atm 1: 0.00197580770225 -0.00035980687995 0.00070646556414 +QMMM: Atm 2: 0.00046647101156 -0.00106870093684 -0.00079556384126 +QMMM: Atm 3: -0.00072529720144 0.00096065618636 -0.00077488088056 +QMMM: Atm 4: -0.00020413609271 0.00017694635464 0.00105468965912 +QMMM: Atm 5: -0.00151284761905 0.00029090519209 -0.00019071050406 + QMMM SCC-DFTB: No external charges defined. + + QMMM SCC-DFTB: QM Region Input Cartesian Coordinates + QMMM SCC-DFTB: NO. TYP L AT# SYM X Y Z Charge + QMMM SCC-DFTB: 1 1 2 6 C 0.0000028335 -0.0000024337 0.0000027987 -0.4167535319 + QMMM SCC-DFTB: 2 2 1 1 H -0.6691668036 0.8441000307 -0.0841661042 0.1041874493 + QMMM SCC-DFTB: 3 2 1 1 H -0.3899499108 -0.8274546196 -0.5750132435 0.1041881140 + QMMM SCC-DFTB: 4 2 1 1 H 0.0846969405 -0.2904312731 1.0372413187 0.1041892284 + QMMM SCC-DFTB: 5 2 1 1 H 0.9744164720 0.2737884277 -0.3780667942 0.1041887402 + + QMMM SCC-DFTB: SCC convergence criteria: + QMMM SCC-DFTB: Energy: 1.0E-08 + QMMM SCC-DFTB: Charge: 5.0E-06 + QMMM SCC-DFTB: Telec : 0.000K + QMMM SCC-DFTB: It# Energy Diff MaxChDiff At# Index Symb MullikCh + QMMM SCC-DFTB: 1 -3.177269641376872 + QMMM SCC-DFTB: 2 -3.177269641376872 -0.000000000000000 0.000000000005430 2 2 H 0.10419 + QMMM SCC-DFTB: SCC-DFTB for step 0 converged in 2 cycles. + + QMMM SCC-DFTB: + QMMM SCC-DFTB: Atomization Energy (eV) = -69.728891832600 + QMMM SCC-DFTB: Electronic Energy (eV) = -86.453506941865 + QMMM SCC-DFTB: Repulsive Energy (eV) = -1.466423047235 + QMMM SCC-DFTB: Total Energy (eV) = -87.919929989100 + QMMM SCC-DFTB: SCF Energy (eV) = -18.191038156500 + QMMM SCC-DFTB: + QMMM SCC-DFTB: + QMMM SCC-DFTB: Atomization Energy (a.u.) = -2.562620060000 + QMMM SCC-DFTB: Electronic Energy (a.u.) = -3.177269641377 + QMMM SCC-DFTB: Repulsive Energy (a.u.) = -0.053892798502 + QMMM SCC-DFTB: Total Energy (a.u.) = -3.231162439879 + QMMM SCC-DFTB: SCF Energy (a.u.) = -0.668542379879 + QMMM SCC-DFTB: +QMMM: +QMMM: SCF Energy = -419.50353092704194 KCal/mol, -1755.20277339874360 KJ/mol +QMMM: +QMMM: Electronic energy = -86.45350694 eV ( -1993.70432359 KCal/mol) +QMMM: Repulsive energy = -1.46642305 eV ( -33.81718189 KCal/mol) +QMMM: Total energy = -87.91992999 eV ( -2027.52150548 KCal/mol) +QMMM: +QMMM: Forces on QM atoms from SCF calculation +QMMM: Atm 1: 0.00197580855841 -0.00035980761466 0.00070646591546 +QMMM: Atm 2: 0.00046647069005 -0.00106870058785 -0.00079556392153 +QMMM: Atm 3: -0.00072529733534 0.00096065631988 -0.00077488092885 +QMMM: Atm 4: -0.00020413624517 0.00017694651691 0.00105468945196 +QMMM: Atm 5: -0.00151284786736 0.00029090528194 -0.00019071051969 + ... geometry converged ! + + Final MO eigenvalues (au): + -0.5724 -0.3317 -0.3317 -0.3317 0.3784 0.3784 0.3784 0.6704 + + + Heat of formation = -419.50353093 kcal/mol ( -18.19103816 eV) + + Total SCF energy = -2027.52150548 kcal/mol ( -87.91992999 eV) + Electronic energy = -1993.70432359 kcal/mol ( -86.45350694 eV) + Core-core repulsion = -33.81718189 kcal/mol ( -1.46642305 eV) + + Atomic Charges for Step 1 : + Atom Element Mulliken Charge + 1 C -0.417 + 2 H 0.104 + 3 H 0.104 + 4 H 0.104 + 5 H 0.104 + Total Mulliken Charge = 0.000 + + X Y Z TOTAL + QM DIPOLE -0.000 0.000 -0.000 0.000 + + Final Structure + + QMMM: QM Region Cartesian Coordinates (*=link atom) + QMMM: QM_NO. MM_NO. ATOM X Y Z + QMMM: 1 1 C 0.0000 -0.0000 0.0000 + QMMM: 2 2 H -0.6692 0.8441 -0.0842 + QMMM: 3 3 H -0.3899 -0.8275 -0.5750 + QMMM: 4 4 H 0.0847 -0.2904 1.0372 + QMMM: 5 5 H 0.9744 0.2738 -0.3781 +QMMM: +QMMM: Forces on QM atoms from SCF calculation +QMMM: Atm 1: 0.00197580855841 -0.00035980761466 0.00070646591546 +QMMM: Atm 2: 0.00046647069005 -0.00106870058785 -0.00079556392153 +QMMM: Atm 3: -0.00072529733534 0.00096065631988 -0.00077488092885 +QMMM: Atm 4: -0.00020413624517 0.00017694651691 0.00105468945196 +QMMM: Atm 5: -0.00151284786736 0.00029090528194 -0.00019071051969 + + --------- Calculation Completed ---------- + diff --git a/tests/ase_traj/Al0He4O0/box.raw b/tests/ase_traj/Al0He4O0/box.raw new file mode 100644 index 000000000..1c2cfa7ae --- /dev/null +++ b/tests/ase_traj/Al0He4O0/box.raw @@ -0,0 +1 @@ +1.788616180419921875e+00 0.000000000000000000e+00 -0.000000000000000000e+00 -0.000000000000000000e+00 1.788616180419921875e+00 -0.000000000000000000e+00 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28.2752 67.3921 73.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 26.9976 68.5380 73.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 3 2 0 0 0 0 + 1 2 2 0 0 0 0 + 4 6 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 12 1 0 0 0 0 + 7 10 2 0 0 0 0 + 7 9 2 0 0 0 0 + 7 8 2 0 0 0 0 +M CHG 1 1 -1 +M END +> +C3H2O6S + +> +166.1 + +> +6 + +> +1 + +> +-1.66 + +$$$$ diff --git a/tests/bond_order/refined-set-ligands/obabel/1mue_ligand_obabel.sdf b/tests/bond_order/refined-set-ligands/obabel/1mue_ligand_obabel.sdf new file mode 100644 index 000000000..883df756e --- /dev/null +++ b/tests/bond_order/refined-set-ligands/obabel/1mue_ligand_obabel.sdf @@ -0,0 +1,121 @@ +1mue_ligand + OpenBabel05112116053D +Created by X-TOOL on Fri Nov 18 13:41:51 2016 + 49 51 0 0 0 0 0 0 0 0999 V2000 + 22.0800 -15.7580 25.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.9530 -16.4530 25.2050 N 0 0 0 0 0 0 0 0 0 0 0 0 + 19.8510 -15.8890 25.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.8360 -14.5630 26.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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a/tests/bond_order/refined-set-ligands/obabel/2e94_ligand_obabel.sdf b/tests/bond_order/refined-set-ligands/obabel/2e94_ligand_obabel.sdf new file mode 100644 index 000000000..8bbcbf9ef --- /dev/null +++ b/tests/bond_order/refined-set-ligands/obabel/2e94_ligand_obabel.sdf @@ -0,0 +1,113 @@ +2e94_ligand + OpenBabel05112116063D +Created by X-TOOL on Fri Nov 18 14:45:46 2016 + 45 47 0 0 0 0 0 0 0 0999 V2000 + 35.3180 53.0670 10.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.1370 53.5310 11.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4880 52.6820 12.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.0170 51.3740 12.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.1970 50.9120 11.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8460 51.7570 10.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0920 51.2750 9.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0200 50.4150 9.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4090 51.6590 8.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6640 51.1810 7.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5970 50.3180 7.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.2710 49.9350 8.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.1760 49.1050 8.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9280 48.0420 8.0190 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.3640 49.2900 9.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.3100 48.4230 10.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.0600 47.3550 9.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.8730 47.1580 8.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 + 29.6790 45.9550 7.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2480 46.2370 5.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2590 44.5910 5.1110 P 0 0 0 0 0 0 0 0 0 0 0 0 + 29.0390 44.8840 3.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 + 30.7590 44.0240 5.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.2570 43.6440 5.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 27.5660 47.0450 5.9070 P 0 0 0 0 0 0 0 0 0 0 0 0 + 26.4770 46.0170 6.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 27.6150 48.2790 6.9420 O 0 0 0 0 0 0 0 0 0 0 0 0 + 27.2420 47.5040 4.5380 O 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1860 47.1170 5.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0447 53.7291 9.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5015 54.5517 11.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 + 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b/tests/bond_order/refined-set-ligands/obabel/4xtw_ligand_obabel.sdf @@ -0,0 +1,161 @@ +4xtw_ligand + OpenBabel05112116113D +Created by X-TOOL on Fri Nov 18 18:00:31 2016 + 68 72 0 0 0 0 0 0 0 0999 V2000 + -4.7030 1.6350 5.9630 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6630 -0.3240 11.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3580 -0.7620 13.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1170 -10.0370 13.8260 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9500 -9.2030 13.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0190 -9.3280 14.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0640 -8.7620 14.4970 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4310 -10.1590 15.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7740 -10.6600 15.1950 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.6150 -10.0570 16.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3090 -8.6030 15.6260 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3050 -9.0820 13.9370 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.2130 -7.8700 13.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5220 -8.2720 11.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6630 -7.0670 10.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0230 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0 0 0 2 0 2 + 105.7350 31.2660 -0.0960 C 0 0 0 2 0 4 + 106.2980 31.8890 1.0590 O 0 0 0 2 0 2 + 105.5820 32.1390 -1.3490 C 0 0 0 2 0 4 + 104.3150 32.9430 -1.5100 N 0 0 0 1 0 3 + 103.0000 32.5360 -1.3540 C 0 0 0 2 0 3 + 102.0730 33.4460 -1.5560 N 0 0 0 1 0 2 + 102.8070 34.5960 -1.8890 C 0 0 0 1 0 3 + 102.3660 35.9710 -2.2360 C 0 0 0 1 0 3 + 101.2060 36.3850 -2.3060 O 0 0 0 1 0 1 + 103.4480 36.8880 -2.5220 N 0 0 0 2 0 3 + 104.8390 36.5560 -2.4810 C 0 0 0 1 0 3 + 105.7330 37.5170 -2.7670 N 0 0 0 3 0 3 + 105.2800 35.2710 -2.1570 N 0 0 0 1 0 2 + 104.2050 34.3230 -1.8660 C 0 0 0 1 0 3 + 102.1650 23.9586 -3.1665 H 0 0 0 1 0 1 + 103.4580 25.0953 -2.9763 H 0 0 0 1 0 1 + 104.5306 28.9505 -3.4103 H 0 0 0 1 0 1 + 105.2779 27.8419 -2.2106 H 0 0 0 1 0 1 + 106.8572 29.6421 -2.7302 H 0 0 0 1 0 1 + 106.1769 29.1711 -0.0788 H 0 0 0 1 0 1 + 108.1405 30.2929 0.3121 H 0 0 0 1 0 1 + 104.7318 30.9403 0.2163 H 0 0 0 1 0 1 + 107.1751 32.1932 0.8575 H 0 0 0 1 0 1 + 106.4561 32.8002 -1.4424 H 0 0 0 1 0 1 + 102.7469 31.5134 -1.0779 H 0 0 0 1 0 1 + 103.2047 37.8264 -2.7673 H 0 0 0 1 0 1 + 106.7409 37.3058 -2.7451 H 0 0 0 1 0 1 + 105.4106 38.4650 -3.0082 H 0 0 0 1 0 1 + 2 1 1 0 0 2 + 2 3 2 0 0 2 + 2 4 2 0 0 2 + 2 5 1 0 0 2 + 5 6 1 0 0 2 + 6 7 2 0 0 2 + 6 8 2 0 0 2 + 6 9 1 0 0 2 + 9 10 1 0 0 2 + 10 11 1 0 0 2 + 11 12 1 0 0 1 + 11 13 1 0 0 1 + 12 17 1 0 0 1 + 13 14 1 0 0 2 + 13 15 1 0 0 1 + 15 16 1 0 0 2 + 17 15 1 0 0 1 + 17 18 1 0 0 2 + 18 19 1 0 0 1 + 18 28 1 0 0 1 + 19 20 2 0 0 1 + 20 21 1 0 0 1 + 21 22 1 0 0 1 + 21 28 2 0 0 1 + 22 23 2 0 0 2 + 22 24 1 0 0 1 + 24 25 1 0 0 1 + 25 26 1 0 0 2 + 25 27 2 0 0 1 + 27 28 1 0 0 1 + 1 29 1 0 0 2 + 1 30 1 0 0 2 + 10 31 1 0 0 2 + 10 32 1 0 0 2 + 11 33 1 0 0 2 + 13 34 1 0 0 2 + 14 35 1 0 0 2 + 15 36 1 0 0 2 + 16 37 1 0 0 2 + 17 38 1 0 0 2 + 19 39 1 0 0 2 + 24 40 1 0 0 2 + 26 41 1 0 0 2 + 26 42 1 0 0 2 +M END +> +C10H14N6O10P2 + +> +440.1 + +> +16 + +> +6 + +> +-4.52 + +$$$$ diff --git a/tests/bond_order/refined-set-ligands/origin/1ai5_ligand.sdf b/tests/bond_order/refined-set-ligands/origin/1ai5_ligand.sdf new file mode 100644 index 000000000..fed1d2056 --- /dev/null +++ b/tests/bond_order/refined-set-ligands/origin/1ai5_ligand.sdf @@ -0,0 +1,59 @@ +1ai5_ligand + +Created by X-TOOL on Fri Nov 18 12:05:44 2016 + 19 19 0 0 0 0 0 0 0 0999 V2000 + 14.0160 37.7680 36.3700 C 0 5 0 1 0 3 + 13.9490 36.3240 35.8790 C 0 0 0 3 0 4 + 12.6700 35.9080 35.2370 C 0 0 0 1 0 3 + 12.4280 36.4610 34.0030 C 0 0 0 2 0 3 + 11.2590 36.0710 33.4050 C 0 0 0 1 0 3 + 10.9480 36.5440 32.1190 N 0 0 0 1 0 3 + 9.7150 35.9000 31.8610 O 0 0 0 1 0 1 + 11.6460 37.4310 31.3120 O 0 0 0 1 0 1 + 10.3140 35.1870 33.8960 C 0 0 0 2 0 3 + 10.5900 34.6320 35.1090 C 0 0 0 2 0 3 + 11.7540 35.0150 35.7910 C 0 0 0 2 0 3 + 14.5840 37.9400 37.4320 O 0 0 0 1 0 1 + 13.5320 38.7810 35.9290 O 0 0 0 1 0 1 + 14.1200 35.6666 36.7442 H 0 0 0 1 0 1 + 14.7555 36.1810 35.1448 H 0 0 0 1 0 1 + 13.1143 37.1575 33.5351 H 0 0 0 1 0 1 + 9.4089 34.9506 33.3483 H 0 0 0 1 0 1 + 9.9166 33.9016 35.5428 H 0 0 0 1 0 1 + 11.9468 34.6054 36.7760 H 0 0 0 1 0 1 + 1 13 2 0 0 2 + 1 12 2 0 0 2 + 1 2 1 0 0 2 + 2 3 1 0 0 2 + 3 11 4 0 0 1 + 3 4 4 0 0 1 + 4 5 4 0 0 1 + 5 9 4 0 0 1 + 5 6 1 0 0 2 + 6 8 2 0 0 2 + 6 7 2 0 0 2 + 9 10 4 0 0 1 + 10 11 4 0 0 1 + 2 14 1 0 0 2 + 2 15 1 0 0 2 + 4 16 1 0 0 2 + 9 17 1 0 0 2 + 10 18 1 0 0 2 + 11 19 1 0 0 2 +M END +> +C8H6NO4 + +> +180.1 + +> +4 + +> +1 + +> +1.08 + +$$$$ diff --git a/tests/bond_order/refined-set-ligands/origin/1f5l_ligand.sdf b/tests/bond_order/refined-set-ligands/origin/1f5l_ligand.sdf new file mode 100644 index 000000000..6b10ee685 --- /dev/null +++ b/tests/bond_order/refined-set-ligands/origin/1f5l_ligand.sdf @@ -0,0 +1,69 @@ +1f5l_ligand + +Created by X-TOOL on Fri Nov 18 12:50:13 2016 + 24 24 0 0 0 0 0 0 0 0999 V2000 + 31.1120 7.6690 27.6830 N 0 0 0 1 0 2 + 30.5020 6.7410 28.4320 C 0 0 0 1 0 3 + 31.2400 5.3550 28.6010 C 0 0 0 1 0 3 + 32.5550 5.2790 28.1310 N 0 0 0 2 0 3 + 33.2510 4.1770 28.0800 C 0 3 0 1 0 3 + 32.7670 3.0180 28.4620 N 0 0 0 3 0 3 + 34.4700 4.2400 27.6300 N 0 0 0 3 0 3 + 30.6520 4.3960 29.1150 O 0 0 0 1 0 1 + 29.2610 7.0260 29.0190 C 0 0 0 1 0 3 + 28.5730 6.0860 29.8140 N 0 0 0 3 0 3 + 28.6930 8.2380 28.8250 N 0 0 0 1 0 2 + 29.3140 9.1790 28.0650 C 0 0 0 1 0 3 + 28.6660 10.4360 27.8950 N 0 0 0 3 0 3 + 30.5610 8.8800 27.4780 C 0 0 0 1 0 3 + 31.4320 10.0160 26.4870 Cl 0 0 0 1 0 1 + 32.9889 6.1224 27.8142 H 0 0 0 1 0 1 + 33.3514 2.1718 28.4049 H 0 0 0 1 0 1 + 31.8028 2.9549 28.8188 H 0 0 0 1 0 1 + 34.8612 5.1435 27.3272 H 0 0 0 1 0 1 + 35.0440 3.3864 27.5765 H 0 0 0 1 0 1 + 27.6628 6.3308 30.2293 H 0 0 0 1 0 1 + 28.9808 5.1547 29.9793 H 0 0 0 1 0 1 + 29.1091 11.1710 27.3254 H 0 0 0 1 0 1 + 27.7543 10.6100 28.3417 H 0 0 0 1 0 1 + 14 1 4 0 0 1 + 1 2 4 0 0 1 + 2 9 4 0 0 1 + 2 3 1 0 0 2 + 3 8 2 0 0 2 + 3 4 1 0 0 2 + 4 5 2 0 0 2 + 5 7 2 0 0 2 + 5 6 2 0 0 2 + 9 11 4 0 0 1 + 9 10 1 0 0 2 + 11 12 4 0 0 1 + 12 14 4 0 0 1 + 12 13 1 0 0 2 + 14 15 1 0 0 2 + 4 16 1 0 0 2 + 6 17 1 0 0 2 + 6 18 1 0 0 2 + 7 19 1 0 0 2 + 7 20 1 0 0 2 + 10 21 1 0 0 2 + 10 22 1 0 0 2 + 13 23 1 0 0 2 + 13 24 1 0 0 2 +M END +> +C6H9N7OCl + +> +230.6 + +> +8 + +> +0 + +> +-1.11 + +$$$$ diff --git a/tests/bond_order/refined-set-ligands/origin/1m1b_ligand.sdf b/tests/bond_order/refined-set-ligands/origin/1m1b_ligand.sdf new file mode 100644 index 000000000..d8f376ba3 --- /dev/null +++ b/tests/bond_order/refined-set-ligands/origin/1m1b_ligand.sdf @@ -0,0 +1,44 @@ +1m1b_ligand + +Created by X-TOOL on Fri Nov 18 12:58:40 2016 + 12 11 0 0 0 0 0 0 0 0999 V2000 + 30.3110 69.4470 73.1140 C 0 5 0 1 0 3 + 30.8240 68.4790 72.4320 O 0 0 0 1 0 1 + 30.9770 70.3480 73.5750 O 0 0 0 1 0 1 + 28.7920 69.3220 73.2920 C 0 0 0 1 0 3 + 28.0660 68.2870 73.7790 C 0 0 0 3 0 4 + 28.1120 70.3400 72.9260 O 0 0 0 1 0 1 + 28.4660 67.9240 75.5260 S 0 0 0 1 0 4 + 28.2630 69.1270 76.2210 O 0 0 0 1 0 1 + 29.8230 67.4780 75.5040 O 0 0 0 1 0 1 + 27.5120 67.0010 75.9560 O 0 0 0 1 0 1 + 28.2752 67.3921 73.1745 H 0 0 0 1 0 1 + 26.9976 68.5380 73.7051 H 0 0 0 1 0 1 + 1 4 1 0 0 2 + 1 3 2 0 0 2 + 1 2 2 0 0 2 + 4 6 2 0 0 2 + 4 5 1 0 0 2 + 5 7 1 0 0 2 + 7 10 2 0 0 2 + 7 9 2 0 0 2 + 7 8 2 0 0 2 + 5 11 1 0 0 2 + 5 12 1 0 0 2 +M END +> +C3H2O6S + +> +166.1 + +> +6 + +> +1 + +> +-1.66 + +$$$$ diff --git a/tests/bond_order/refined-set-ligands/origin/1mue_ligand.sdf b/tests/bond_order/refined-set-ligands/origin/1mue_ligand.sdf new file mode 100644 index 000000000..6dbfe7a57 --- /dev/null +++ b/tests/bond_order/refined-set-ligands/origin/1mue_ligand.sdf @@ -0,0 +1,121 @@ +1mue_ligand + +Created by X-TOOL on Fri Nov 18 13:41:51 2016 + 49 51 0 0 0 0 0 0 0 0999 V2000 + 22.0800 -15.7580 25.0900 C 0 0 0 2 0 3 + 20.9530 -16.4530 25.2050 N 0 0 0 1 0 3 + 19.8510 -15.8890 25.7250 C 0 0 0 1 0 3 + 19.8360 -14.5630 26.1210 C 0 0 0 2 0 3 + 20.9710 -13.8180 25.9770 C 0 0 0 2 0 3 + 22.1230 -14.4260 25.4800 C 0 0 0 2 0 3 + 18.6030 -16.7060 25.9480 C 0 0 0 1 0 4 + 17.9180 -17.0720 24.6620 C 0 0 0 3 0 4 + 18.9660 -17.8240 26.5990 F 0 0 0 1 0 1 + 17.7360 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26.5387 H 0 0 0 1 0 1 + 20.9764 -12.7678 26.2455 H 0 0 0 1 0 1 + 23.0457 -13.8629 25.3986 H 0 0 0 1 0 1 + 17.2309 -17.9112 24.8454 H 0 0 0 1 0 1 + 18.6751 -17.3727 23.9229 H 0 0 0 1 0 1 + 16.2051 -15.6752 24.4281 H 0 0 0 1 0 1 + 20.9416 -15.3834 21.7298 H 0 0 0 1 0 1 + 18.1340 -12.1722 19.8526 H 0 0 0 1 0 1 + 17.7102 -11.3712 21.4036 H 0 0 0 1 0 1 + 15.6647 -10.9320 21.8704 H 0 0 0 1 0 1 + 13.6313 -12.2730 20.1274 H 0 0 0 1 0 1 + 13.7036 -10.4799 20.2062 H 0 0 0 1 0 1 + 13.5595 -9.5240 22.7689 H 0 0 0 1 0 1 + 12.0463 -9.6526 24.7498 H 0 0 0 1 0 1 + 10.4050 -11.5031 24.9586 H 0 0 0 1 0 1 + 10.4370 -13.3635 23.3116 H 0 0 0 1 0 1 + 1 2 4 0 0 1 + 1 6 4 0 0 1 + 2 3 4 0 0 1 + 2 32 2 0 0 2 + 3 4 4 0 0 1 + 3 7 1 0 0 2 + 4 5 4 0 0 1 + 5 6 4 0 0 1 + 7 8 1 0 0 2 + 7 9 1 0 0 2 + 7 10 1 0 0 2 + 8 11 1 0 0 2 + 11 12 1 0 0 2 + 12 13 1 0 0 1 + 12 17 2 0 0 1 + 13 14 1 0 0 1 + 13 28 2 0 0 2 + 14 15 1 0 0 1 + 14 18 1 0 0 2 + 15 16 2 0 0 1 + 15 29 1 0 0 2 + 16 17 1 0 0 1 + 18 19 1 0 0 2 + 19 20 1 0 0 2 + 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34.3270 -3.7120 11.7940 N 0 0 0 2 0 3 + 34.6750 -4.6670 12.7960 C 0 0 0 1 0 3 + 33.9250 -5.6050 12.9580 O 0 0 0 1 0 1 + 35.9240 -4.3900 13.5180 C 0 0 0 2 0 3 + 36.6450 -3.2830 13.1940 C 0 0 0 2 0 3 + 39.2530 -0.4990 15.5460 O 0 0 0 2 0 2 + 40.0020 -0.1650 14.2100 C 0 0 0 3 0 4 + 38.7750 0.1200 13.3080 C 0 0 0 2 0 4 + 38.4020 -1.1420 12.9600 O 0 0 0 1 0 2 + 37.6410 1.0610 13.2010 C 0 0 0 2 0 4 + 37.5420 2.5320 12.9110 O 0 0 0 1 0 2 + 36.5030 0.3120 12.3010 C 0 0 0 2 0 4 + 36.2460 1.3130 11.5430 F 0 0 0 1 0 1 + 37.1740 -1.1150 11.8700 C 0 0 0 2 0 4 + 35.4680 3.1250 13.5200 O 0 0 0 1 0 1 + 37.0160 3.5030 13.6300 P 0 0 0 1 0 4 + 37.3410 3.6810 15.0910 O 0 0 0 1 0 1 + 37.4710 4.6660 12.8340 O 0 0 0 1 0 1 + 33.4780 -3.8890 11.2961 H 0 0 0 1 0 1 + 36.2682 -5.0623 14.3025 H 0 0 0 1 0 1 + 37.5694 -3.0806 13.7329 H 0 0 0 1 0 1 + 38.6832 -1.2469 15.4099 H 0 0 0 1 0 1 + 40.5932 -1.0175 13.8445 H 0 0 0 1 0 1 + 40.6528 0.7160 14.3113 H 0 0 0 1 0 1 + 39.3186 0.4879 12.4253 H 0 0 0 1 0 1 + 37.2659 1.0391 14.2348 H 0 0 0 1 0 1 + 35.5930 0.0715 12.8703 H 0 0 0 1 0 1 + 37.5145 -1.1206 10.8241 H 0 0 0 1 0 1 + 1 2 1 0 0 1 + 1 8 1 0 0 1 + 17 1 1 0 0 2 + 2 3 2 0 0 2 + 2 4 1 0 0 1 + 4 5 1 0 0 1 + 5 6 2 0 0 2 + 7 5 1 0 0 1 + 8 7 2 0 0 1 + 10 9 1 0 0 2 + 11 10 1 0 0 2 + 12 11 1 0 0 1 + 11 13 1 0 0 1 + 12 17 1 0 0 1 + 13 14 1 0 0 2 + 13 15 1 0 0 1 + 14 19 1 0 0 2 + 15 16 1 0 0 2 + 15 17 1 0 0 1 + 19 18 2 0 0 2 + 19 20 2 0 0 2 + 19 21 2 0 0 2 + 4 22 1 0 0 2 + 7 23 1 0 0 2 + 8 24 1 0 0 2 + 9 25 1 0 0 2 + 10 26 1 0 0 2 + 10 27 1 0 0 2 + 11 28 1 0 0 2 + 13 29 1 0 0 2 + 15 30 1 0 0 2 + 17 31 1 0 0 2 +M END +> +C9H10N2O8PF + +> +324.1 + +> +9 + +> +3 + +> +-2.27 + +$$$$ diff --git a/tests/bond_order/refined-set-ligands/origin/2e94_ligand.sdf b/tests/bond_order/refined-set-ligands/origin/2e94_ligand.sdf new file mode 100644 index 000000000..35de477f5 --- /dev/null +++ b/tests/bond_order/refined-set-ligands/origin/2e94_ligand.sdf @@ -0,0 +1,113 @@ +2e94_ligand + +Created by X-TOOL on Fri Nov 18 14:45:46 2016 + 45 47 0 0 0 0 0 0 0 0999 V2000 + 35.3180 53.0670 10.5620 C 0 0 0 2 0 3 + 36.1370 53.5310 11.5840 C 0 0 0 2 0 3 + 36.4880 52.6820 12.6290 C 0 0 0 2 0 3 + 36.0170 51.3740 12.6480 C 0 0 0 2 0 3 + 35.1970 50.9120 11.6240 C 0 0 0 2 0 3 + 34.8460 51.7570 10.5760 C 0 0 0 1 0 3 + 34.0920 51.2750 9.5140 C 0 0 0 1 0 3 + 33.0200 50.4150 9.7350 C 0 0 0 2 0 3 + 34.4090 51.6590 8.2140 C 0 0 0 2 0 3 + 33.6640 51.1810 7.1430 C 0 0 0 2 0 3 + 32.5970 50.3180 7.3690 C 0 0 0 2 0 3 + 32.2710 49.9350 8.6650 C 0 0 0 1 0 3 + 31.1760 49.1050 8.8820 C 0 0 0 1 0 3 + 30.9280 48.0420 8.0190 C 0 0 0 2 0 3 + 30.3640 49.2900 9.9960 C 0 0 0 2 0 3 + 29.3100 48.4230 10.2570 C 0 0 0 2 0 3 + 29.0600 47.3550 9.4030 C 0 0 0 2 0 3 + 29.8730 47.1580 8.2800 N 0 0 0 1 0 3 + 29.6790 45.9550 7.4370 C 0 0 0 3 0 4 + 29.2480 46.2370 5.9940 C 0 0 0 1 0 4 + 29.2590 44.5910 5.1110 P 0 0 0 1 0 4 + 29.0390 44.8840 3.5440 O 0 0 0 1 0 1 + 30.7590 44.0240 5.2380 O 0 0 0 1 0 1 + 28.2570 43.6440 5.6500 O 0 0 0 1 0 1 + 27.5660 47.0450 5.9070 P 0 0 0 1 0 4 + 26.4770 46.0170 6.5000 O 0 0 0 1 0 1 + 27.6150 48.2790 6.9420 O 0 0 0 1 0 1 + 27.2420 47.5040 4.5380 O 0 0 0 1 0 1 + 30.1860 47.1170 5.3640 O 0 0 0 2 0 2 + 35.0447 53.7291 9.7484 H 0 0 0 1 0 1 + 36.5015 54.5517 11.5673 H 0 0 0 1 0 1 + 37.1279 53.0400 13.4274 H 0 0 0 1 0 1 + 36.2895 50.7128 13.4627 H 0 0 0 1 0 1 + 34.8308 49.8919 11.6425 H 0 0 0 1 0 1 + 32.7673 50.1175 10.7463 H 0 0 0 1 0 1 + 35.2394 52.3328 8.0368 H 0 0 0 1 0 1 + 33.9143 51.4806 6.1317 H 0 0 0 1 0 1 + 32.0182 49.9431 6.5326 H 0 0 0 1 0 1 + 31.5516 47.8978 7.1441 H 0 0 0 1 0 1 + 30.5554 50.1191 10.6675 H 0 0 0 1 0 1 + 28.6824 48.5795 11.1269 H 0 0 0 1 0 1 + 28.2387 46.6772 9.6056 H 0 0 0 1 0 1 + 28.9061 45.3297 7.9077 H 0 0 0 1 0 1 + 30.6297 45.4025 7.4071 H 0 0 0 1 0 1 + 30.1822 47.9550 5.8115 H 0 0 0 1 0 1 + 1 2 4 0 0 1 + 1 6 4 0 0 1 + 2 3 4 0 0 1 + 3 4 4 0 0 1 + 4 5 4 0 0 1 + 5 6 4 0 0 1 + 6 7 1 0 0 2 + 7 8 4 0 0 1 + 7 9 4 0 0 1 + 8 12 4 0 0 1 + 9 10 4 0 0 1 + 10 11 4 0 0 1 + 11 12 4 0 0 1 + 12 13 1 0 0 2 + 13 14 4 0 0 1 + 13 15 4 0 0 1 + 14 18 4 0 0 1 + 15 16 4 0 0 1 + 16 17 4 0 0 1 + 17 18 4 0 0 1 + 18 19 1 0 0 2 + 19 20 1 0 0 2 + 20 21 1 0 0 2 + 20 25 1 0 0 2 + 20 29 1 0 0 2 + 21 22 2 0 0 2 + 21 23 2 0 0 2 + 21 24 2 0 0 2 + 25 26 2 0 0 2 + 25 27 2 0 0 2 + 25 28 2 0 0 2 + 1 30 1 0 0 2 + 2 31 1 0 0 2 + 3 32 1 0 0 2 + 4 33 1 0 0 2 + 5 34 1 0 0 2 + 8 35 1 0 0 2 + 9 36 1 0 0 2 + 10 37 1 0 0 2 + 11 38 1 0 0 2 + 14 39 1 0 0 2 + 15 40 1 0 0 2 + 16 41 1 0 0 2 + 17 42 1 0 0 2 + 19 43 1 0 0 2 + 19 44 1 0 0 2 + 29 45 1 0 0 2 +M END +> +C19H16NO7P2 + +> +432.1 + +> +8 + +> +2 + +> +1.94 + +$$$$ diff --git a/tests/bond_order/refined-set-ligands/origin/4xaq_ligand.sdf b/tests/bond_order/refined-set-ligands/origin/4xaq_ligand.sdf new file mode 100644 index 000000000..e592942e1 --- /dev/null +++ b/tests/bond_order/refined-set-ligands/origin/4xaq_ligand.sdf @@ -0,0 +1,68 @@ +4xaq_ligand + +Created by X-TOOL on Fri Nov 18 18:00:48 2016 + 23 24 0 0 0 0 0 0 0 0999 V2000 + -5.5750 35.7600 26.9370 O 0 0 0 1 0 1 + -8.1450 37.0440 27.8960 C 0 0 0 3 0 4 + -9.2460 32.3630 29.3640 O 0 0 0 1 0 1 + -7.7210 36.5030 29.3140 C 0 0 0 3 0 4 + -8.0470 35.8370 26.9130 C 0 0 0 1 0 4 + -7.9940 35.0120 29.2480 C 0 0 0 2 0 4 + -10.0660 33.3980 29.0580 C 0 5 0 1 0 3 + -9.3880 34.6630 28.7190 C 0 0 0 2 0 4 + -8.2120 34.6260 27.7880 C 0 0 0 2 0 4 + -11.2780 33.2560 29.0670 O 0 0 0 1 0 1 + -9.0700 35.8490 25.8450 N 0 3 0 4 0 4 + -6.6190 35.7900 26.3010 C 0 5 0 1 0 3 + -6.5010 35.8060 24.9570 O 0 0 0 1 0 1 + -7.4661 37.8489 27.5780 H 0 0 0 1 0 1 + -9.1763 37.4252 27.9277 H 0 0 0 1 0 1 + -8.3223 36.9738 30.1057 H 0 0 0 1 0 1 + -6.6541 36.6951 29.5006 H 0 0 0 1 0 1 + -7.4560 34.4093 29.9945 H 0 0 0 1 0 1 + -10.1400 35.4606 28.6279 H 0 0 0 1 0 1 + -7.8481 33.6937 27.3314 H 0 0 0 1 0 1 + -8.9446 36.6665 25.2688 H 0 0 0 1 0 1 + -9.9885 35.8680 26.2597 H 0 0 0 1 0 1 + -8.9741 35.0208 25.2785 H 0 0 0 1 0 1 + 12 1 2 0 0 2 + 4 2 1 0 0 1 + 5 2 1 0 0 1 + 7 3 2 0 0 2 + 6 4 1 0 0 1 + 9 5 1 0 0 1 + 5 11 1 0 0 2 + 5 12 1 0 0 2 + 8 6 1 0 0 1 + 6 9 1 0 0 1 + 7 8 1 0 0 2 + 7 10 2 0 0 2 + 8 9 1 0 0 1 + 12 13 2 0 0 2 + 2 14 1 0 0 2 + 2 15 1 0 0 2 + 4 16 1 0 0 2 + 4 17 1 0 0 2 + 6 18 1 0 0 2 + 8 19 1 0 0 2 + 9 20 1 0 0 2 + 11 21 1 0 0 2 + 11 22 1 0 0 2 + 11 23 1 0 0 2 +M END +> +C8H10NO4 + +> +184.1 + +> +5 + +> +0 + +> +-3.47 + +$$$$ diff --git a/tests/bond_order/refined-set-ligands/origin/4xtw_ligand.sdf b/tests/bond_order/refined-set-ligands/origin/4xtw_ligand.sdf new file mode 100644 index 000000000..3099254f7 --- /dev/null +++ b/tests/bond_order/refined-set-ligands/origin/4xtw_ligand.sdf @@ -0,0 +1,161 @@ +4xtw_ligand + +Created by X-TOOL on Fri Nov 18 18:00:31 2016 + 68 72 0 0 0 0 0 0 0 0999 V2000 + -4.7030 1.6350 5.9630 N 0 0 0 1 0 1 + -5.6630 -0.3240 11.3830 C 0 0 0 1 0 3 + -6.3580 -0.7620 13.6240 C 0 0 0 1 0 3 + -2.1170 -10.0370 13.8260 C 0 0 0 2 0 4 + -0.9500 -9.2030 13.5700 N 0 0 0 2 0 3 + -0.0190 -9.3280 14.5020 C 0 0 0 1 0 3 + 1.0640 -8.7620 14.4970 O 0 0 0 1 0 1 + -0.4310 -10.1590 15.4430 N 0 0 0 2 0 3 + -1.7740 -10.6600 15.1950 C 0 0 0 2 0 4 + -2.6150 -10.0570 16.3170 C 0 0 0 3 0 4 + -3.3090 -8.6030 15.6260 S 0 0 0 1 0 2 + -3.3050 -9.0820 13.9370 C 0 0 0 2 0 4 + -3.2130 -7.8700 13.0160 C 0 0 0 3 0 4 + -3.5220 -8.2720 11.5780 C 0 0 0 3 0 4 + -3.6630 -7.0670 10.6530 C 0 0 0 3 0 4 + -4.0230 -7.5380 9.2480 C 0 0 0 3 0 4 + -4.4420 -6.3980 8.3460 C 0 0 0 1 0 3 + -5.5370 -5.8720 8.4720 O 0 0 0 1 0 1 + -3.5630 -6.0160 7.4210 N 0 0 0 2 0 3 + -3.8940 -4.8900 6.4520 S 0 0 0 1 0 4 + -5.0320 -5.2610 5.6570 O 0 0 0 1 0 1 + -2.7710 -4.6720 5.5860 O 0 0 0 1 0 1 + -4.2490 -3.5330 7.2450 N 0 0 0 2 0 3 + -3.0360 -2.7820 7.6110 C 0 0 0 3 0 4 + -3.4150 -1.3070 7.6960 C 0 0 0 2 0 4 + -4.5300 -1.1180 8.5710 O 0 0 0 1 0 2 + -2.3120 -0.4110 8.2320 C 0 0 0 2 0 4 + -1.5100 0.0980 7.1630 O 0 0 0 2 0 2 + -3.0660 0.7150 8.9090 C 0 0 0 2 0 4 + -4.4280 0.1340 9.2560 C 0 0 0 2 0 4 + -4.5270 -0.1090 10.7160 N 0 0 0 1 0 3 + -3.5070 -0.1720 11.5850 C 0 0 0 2 0 3 + -3.9970 -0.4210 12.8210 N 0 0 0 1 0 2 + -5.3390 -0.5200 12.7140 C 0 0 0 1 0 3 + -6.9580 -0.3730 10.9940 N 0 0 0 1 0 2 + -7.9210 -0.6080 11.8920 C 0 0 0 2 0 3 + -7.6350 -0.7990 13.1870 N 0 0 0 1 0 2 + -6.0820 -0.9590 14.9360 N 0 0 0 3 0 3 + -4.0200 1.7320 6.8940 N 0 0 0 1 0 2 + -3.2220 1.8460 8.0110 N 0 0 0 1 0 2 + -2.2852 -10.7999 13.0516 H 0 0 0 1 0 1 + -0.8622 -8.6014 12.7761 H 0 0 0 1 0 1 + 0.1194 -10.4152 16.2376 H 0 0 0 1 0 1 + -1.8407 -11.7579 15.1794 H 0 0 0 1 0 1 + -1.9846 -9.8109 17.1842 H 0 0 0 1 0 1 + -3.4069 -10.7553 16.6256 H 0 0 0 1 0 1 + -4.2328 -9.6221 13.6972 H 0 0 0 1 0 1 + -2.1962 -7.4532 13.0655 H 0 0 0 1 0 1 + -3.9373 -7.1097 13.3436 H 0 0 0 1 0 1 + -4.4644 -8.8392 11.5648 H 0 0 0 1 0 1 + -2.7056 -8.9086 11.2063 H 0 0 0 1 0 1 + -2.7111 -6.5166 10.6216 H 0 0 0 1 0 1 + -4.4565 -6.4060 11.0317 H 0 0 0 1 0 1 + -4.8533 -8.2560 9.3183 H 0 0 0 1 0 1 + -3.1460 -8.0336 8.8062 H 0 0 0 1 0 1 + -2.6760 -6.4740 7.3626 H 0 0 0 1 0 1 + -5.1792 -3.2369 7.4621 H 0 0 0 1 0 1 + -2.2600 -2.9263 6.8449 H 0 0 0 1 0 1 + -2.6593 -3.1291 8.5844 H 0 0 0 1 0 1 + -3.6831 -0.9704 6.6837 H 0 0 0 1 0 1 + -1.6764 -0.9510 8.9492 H 0 0 0 1 0 1 + -0.8273 0.6549 7.5182 H 0 0 0 1 0 1 + -2.5391 1.0381 9.8190 H 0 0 0 1 0 1 + -5.2279 0.8174 8.9350 H 0 0 0 1 0 1 + -2.4547 -0.0435 11.3357 H 0 0 0 1 0 1 + -8.9540 -0.6447 11.5654 H 0 0 0 1 0 1 + -6.8471 -1.1378 15.6020 H 0 0 0 1 0 1 + -5.1071 -0.9299 15.2672 H 0 0 0 1 0 1 + 39 1 3 0 0 2 + 31 2 1 0 0 1 + 2 34 4 0 0 1 + 2 35 4 0 0 1 + 34 3 4 0 0 1 + 3 37 4 0 0 1 + 3 38 1 0 0 2 + 4 5 1 0 0 1 + 4 9 1 0 0 1 + 12 4 1 0 0 1 + 5 6 1 0 0 1 + 6 7 2 0 0 2 + 8 6 1 0 0 1 + 9 8 1 0 0 1 + 10 9 1 0 0 1 + 11 10 1 0 0 1 + 12 11 1 0 0 1 + 13 12 1 0 0 2 + 14 13 1 0 0 2 + 15 14 1 0 0 2 + 16 15 1 0 0 2 + 17 16 1 0 0 2 + 17 18 2 0 0 2 + 19 17 1 0 0 2 + 20 19 1 0 0 2 + 20 21 2 0 0 2 + 20 22 2 0 0 2 + 23 20 1 0 0 2 + 24 23 1 0 0 2 + 25 24 1 0 0 2 + 26 25 1 0 0 1 + 27 25 1 0 0 1 + 30 26 1 0 0 1 + 27 28 1 0 0 2 + 29 27 1 0 0 1 + 29 30 1 0 0 1 + 40 29 1 0 0 2 + 30 31 1 0 0 2 + 31 32 1 0 0 1 + 32 33 2 0 0 1 + 33 34 1 0 0 1 + 35 36 4 0 0 1 + 36 37 4 0 0 1 + 39 40 2 0 0 2 + 4 41 1 0 0 2 + 5 42 1 0 0 2 + 8 43 1 0 0 2 + 9 44 1 0 0 2 + 10 45 1 0 0 2 + 10 46 1 0 0 2 + 12 47 1 0 0 2 + 13 48 1 0 0 2 + 13 49 1 0 0 2 + 14 50 1 0 0 2 + 14 51 1 0 0 2 + 15 52 1 0 0 2 + 15 53 1 0 0 2 + 16 54 1 0 0 2 + 16 55 1 0 0 2 + 19 56 1 0 0 2 + 23 57 1 0 0 2 + 24 58 1 0 0 2 + 24 59 1 0 0 2 + 25 60 1 0 0 2 + 27 61 1 0 0 2 + 28 62 1 0 0 2 + 29 63 1 0 0 2 + 30 64 1 0 0 2 + 32 65 1 0 0 2 + 36 66 1 0 0 2 + 38 67 1 0 0 2 + 38 68 1 0 0 2 +M END +> +C20H28N12O6S2 + +> +596.5 + +> +17 + +> +9 + +> +-2.69 + +$$$$ diff --git a/tests/comp_sys.py b/tests/comp_sys.py index 8148e985a..4a38e4d30 100644 --- a/tests/comp_sys.py +++ b/tests/comp_sys.py @@ -1,111 +1,213 @@ +from __future__ import annotations + import numpy as np -class CompSys : - + +class CompSys: def test_len_func(self): - self.assertEqual(len(self.system_1),len(self.system_2)) + self.assertEqual(len(self.system_1), len(self.system_2)) def test_add_func(self): - self.assertEqual(len(self.system_1+self.system_1), - len(self.system_2+self.system_2)) + self.assertEqual( + len(self.system_1 + self.system_1), len(self.system_2 + self.system_2) + ) def test_atom_numbs(self): - self.assertEqual(self.system_1.data['atom_numbs'], - self.system_2.data['atom_numbs']) + self.assertEqual( + self.system_1.data["atom_numbs"], self.system_2.data["atom_numbs"] + ) def test_atom_names(self): - self.assertEqual(self.system_1.data['atom_names'], - self.system_2.data['atom_names']) + self.assertEqual( + self.system_1.data["atom_names"], self.system_2.data["atom_names"] + ) def test_atom_types(self): - self.assertEqual(self.system_1.data['atom_types'][0], - self.system_2.data['atom_types'][0]) - self.assertEqual(self.system_1.data['atom_types'][1], - self.system_2.data['atom_types'][1]) + np.testing.assert_array_equal( + self.system_1.data["atom_types"], self.system_2.data["atom_types"] + ) def test_orig(self): - for d0 in range(3) : - self.assertEqual(self.system_1.data['orig'][d0], - self.system_2.data['orig'][d0]) + for d0 in range(3): + self.assertEqual( + self.system_1.data["orig"][d0], self.system_2.data["orig"][d0] + ) def test_nframs(self): - self.assertEqual(self.system_1.get_nframes(), - self.system_2.get_nframes()) + self.assertEqual(self.system_1.get_nframes(), self.system_2.get_nframes()) def test_cell(self): - self.assertEqual(self.system_1.get_nframes(), - self.system_2.get_nframes()) - for ff in range(self.system_1.get_nframes()) : - for ii in range(3) : - for jj in range(3) : - self.assertAlmostEqual(self.system_1.data['cells'][ff][ii][jj], - self.system_2.data['cells'][ff][ii][jj], - places = self.places, - msg = 'cell[%d][%d][%d] failed' % (ff,ii,jj)) - - def test_coord(self): - self.assertEqual(self.system_1.get_nframes(), - self.system_2.get_nframes()) + self.assertEqual(self.system_1.get_nframes(), self.system_2.get_nframes()) + if not self.system_1.nopbc and not self.system_2.nopbc: + np.testing.assert_almost_equal( + self.system_1.data["cells"], + self.system_2.data["cells"], + decimal=self.places, + err_msg="cell failed", + ) + + def test_coord(self): + self.assertEqual(self.system_1.get_nframes(), self.system_2.get_nframes()) # think about direct coord - tmp_cell = self.system_1.data['cells'] + if self.system_1.nopbc: + # nopbc doesn't need to test cells + return + tmp_cell = self.system_1.data["cells"] tmp_cell = np.reshape(tmp_cell, [-1, 3]) - tmp_cell_norm = np.reshape(np.linalg.norm(tmp_cell, axis = 1), [-1, 3]) - for ff in range(self.system_1.get_nframes()) : - for ii in range(sum(self.system_1.data['atom_numbs'])) : - for jj in range(3) : - self.assertAlmostEqual(self.system_1.data['coords'][ff][ii][jj] / tmp_cell_norm[ff][jj], - self.system_2.data['coords'][ff][ii][jj] / tmp_cell_norm[ff][jj], - places = self.places, - msg = 'coord[%d][%d][%d] failed' % (ff,ii,jj)) + tmp_cell_norm = np.reshape(np.linalg.norm(tmp_cell, axis=1), [-1, 1, 3]) + np.testing.assert_almost_equal( + self.system_1.data["coords"] / tmp_cell_norm, + self.system_2.data["coords"] / tmp_cell_norm, + decimal=self.places, + err_msg="coord failed", + ) def test_nopbc(self): self.assertEqual(self.system_1.nopbc, self.system_2.nopbc) + def test_data_check(self): + self.system_1.check_data() + self.system_2.check_data() + -class CompLabeledSys (CompSys) : - def test_energy(self) : - self.assertEqual(self.system_1.get_nframes(), - self.system_2.get_nframes()) - for ff in range(self.system_1.get_nframes()) : - self.assertAlmostEqual(self.system_1.data['energies'][ff], - self.system_2.data['energies'][ff], - places = self.e_places, - msg = 'energies[%d] failed' % (ff)) - - def test_force(self) : - self.assertEqual(self.system_1.get_nframes(), - self.system_2.get_nframes()) - for ff in range(self.system_1.get_nframes()) : - for ii in range(self.system_1.data['forces'].shape[1]) : - for jj in range(3) : - self.assertAlmostEqual(self.system_1.data['forces'][ff][ii][jj], - self.system_2.data['forces'][ff][ii][jj], - places = self.f_places, - msg = 'forces[%d][%d][%d] failed' % (ff,ii,jj)) - - def test_virial(self) : - self.assertEqual(self.system_1.get_nframes(), - self.system_2.get_nframes()) +class CompLabeledSys(CompSys): + def test_energy(self): + self.assertEqual(self.system_1.get_nframes(), self.system_2.get_nframes()) + np.testing.assert_almost_equal( + self.system_1.data["energies"], + self.system_2.data["energies"], + decimal=self.e_places, + err_msg="energies failed", + ) + + def test_force(self): + self.assertEqual(self.system_1.get_nframes(), self.system_2.get_nframes()) + np.testing.assert_almost_equal( + self.system_1.data["forces"], + self.system_2.data["forces"], + decimal=self.f_places, + err_msg="forces failed", + ) + + def test_virial(self): + self.assertEqual(self.system_1.get_nframes(), self.system_2.get_nframes()) # if len(self.system_1['virials']) == 0: # self.assertEqual(len(self.system_1['virials']), 0) # return - if not 'virials' in self.system_1: - self.assertFalse('virials' in self.system_2) + if not self.system_1.has_virial(): + self.assertFalse(self.system_2.has_virial()) return - for ff in range(self.system_1.get_nframes()) : - for ii in range(3) : - for jj in range(3) : - self.assertAlmostEqual(self.system_1['virials'][ff][ii][jj], - self.system_2['virials'][ff][ii][jj], - places = self.v_places, - msg = 'virials[%d][%d][%d] failed' % (ff,ii,jj)) - -class IsPBC: + np.testing.assert_almost_equal( + self.system_1["virials"], + self.system_2["virials"], + decimal=self.v_places, + err_msg="virials failed", + ) + + +def _make_comp_ms_test_func(comp_sys_test_func): + """ + Dynamically generates a test function for multi-system comparisons. + + Args: + comp_sys_test_func (Callable): The original test function for single systems. + + Returns + ------- + Callable: A new test function that can handle comparisons between multi-systems. + """ + + def comp_ms_test_func(iobj): + assert hasattr(iobj, "ms_1") and hasattr(iobj, "ms_2"), ( + "Multi-system objects must be present" + ) + iobj.assertEqual(len(iobj.ms_1), len(iobj.ms_2)) + keys = [ii.formula for ii in iobj.ms_1] + keys_2 = [ii.formula for ii in iobj.ms_2] + assert sorted(keys) == sorted(keys_2), ( + f"Keys of two MS are not equal: {keys} != {keys_2}" + ) + for kk in keys: + iobj.system_1 = iobj.ms_1[kk] + iobj.system_2 = iobj.ms_2[kk] + comp_sys_test_func(iobj) + del iobj.system_1 + del iobj.system_2 + + return comp_ms_test_func + + +def _make_comp_ms_class(comp_class): + """ + Dynamically generates a test class for multi-system comparisons. + + Args: + comp_class (type): The original test class for single systems. + + Returns + ------- + type: A new test class that can handle comparisons between multi-systems. + """ + + class CompMS: + pass + + test_methods = [ + func + for func in dir(comp_class) + if callable(getattr(comp_class, func)) and func.startswith("test_") + ] + + for func in test_methods: + setattr(CompMS, func, _make_comp_ms_test_func(getattr(comp_class, func))) + + return CompMS + + +# MultiSystems comparison from single System comparison +CompMultiSys = _make_comp_ms_class(CompSys) + +# LabeledMultiSystems comparison from single LabeledSystem comparison +CompLabeledMultiSys = _make_comp_ms_class(CompLabeledSys) + + +class MultiSystems: + def test_systems_name(self): + self.assertEqual(set(self.systems.systems), set(self.system_names)) + + def test_systems_size(self): + for name, size in self.system_sizes.items(): + self.assertEqual(self.systems[name].get_nframes(), size) + + def test_atom_names(self): + self.assertEqual(self.atom_names, self.systems.atom_names) + + +class IsPBC: def test_is_pbc(self): self.assertFalse(self.system_1.nopbc) self.assertFalse(self.system_2.nopbc) -class IsNoPBC: + +class IsNoPBC: def test_is_nopbc(self): self.assertTrue(self.system_1.nopbc) self.assertTrue(self.system_2.nopbc) + + +class MSAllIsPBC: + def test_is_pbc(self): + assert hasattr(self, "ms_1") and hasattr(self, "ms_2"), ( + "Multi-system objects must be present and iterable" + ) + self.assertTrue(all([not ss.nopbc for ss in self.ms_1])) + self.assertTrue(all([not ss.nopbc for ss in self.ms_2])) + + +class MSAllIsNoPBC: + def test_is_nopbc(self): + assert hasattr(self, "ms_1") and hasattr(self, "ms_2"), ( + "Multi-system objects must be present and iterable" + ) + self.assertTrue(all([ss.nopbc for ss in self.ms_1])) + self.assertTrue(all([ss.nopbc for ss in self.ms_2])) diff --git a/tests/context.py b/tests/context.py index c17ef0ea8..3214e28ea 100644 --- a/tests/context.py +++ b/tests/context.py @@ -1,5 +1,16 @@ -import sys,os -sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), '..'))) +from __future__ import annotations + +import os +import sys + +sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), ".."))) import dpdata -import dpdata.md.water -import dpdata.md.msd +import dpdata.gaussian.gjf # noqa: F401 +import dpdata.md.msd # noqa: F401 +import dpdata.md.water # noqa: F401 +import dpdata.stat # noqa: F401 +import dpdata.system # noqa: F401 + +__all__ = [ + "dpdata", +] diff --git a/tests/cp2k/aimd/DPGEN-1.ener b/tests/cp2k/aimd/DPGEN-1.ener new file mode 100644 index 000000000..e02a46b69 --- /dev/null +++ b/tests/cp2k/aimd/DPGEN-1.ener @@ -0,0 +1,31 @@ +# Step Nr. Time[fs] Kin.[a.u.] Temp[K] Pot.[a.u.] Cons Qty[a.u.] UsedTime[s] + 1 0.000000 0.000000000 0.000000000 -12660.628917195 0.000000000 936.038164850 + 2 0.000000 0.000000000 0.000000000 -12660.653046555 0.000000000 274.698523818 + 3 0.000000 0.000000000 0.000000000 -12660.715916301 0.000000000 344.194269081 + 4 0.000000 0.000000000 0.000000000 -12660.683902467 0.000000000 365.777609413 + 5 0.000000 0.000000000 0.000000000 -12660.717204918 0.000000000 355.401395731 + 6 0.000000 0.000000000 0.000000000 -12660.733526044 0.000000000 441.982779772 + 7 0.000000 0.000000000 0.000000000 -12660.692762118 0.000000000 399.540830899 + 8 0.000000 0.000000000 0.000000000 -12660.693929365 0.000000000 441.216501789 + 9 0.000000 0.000000000 0.000000000 -12660.651822948 0.000000000 397.996012313 + 10 0.000000 0.000000000 0.000000000 -12660.695752782 0.000000000 387.826853781 + 11 0.000000 0.000000000 0.000000000 -12660.648232319 0.000000000 420.456175307 + 12 0.000000 0.000000000 0.000000000 -12660.607125395 0.000000000 546.109416880 + 13 0.000000 0.000000000 0.000000000 -12660.628884156 0.000000000 419.908203241 + 14 0.000000 0.000000000 0.000000000 -12660.608694793 0.000000000 511.207648837 + 15 0.000000 0.000000000 0.000000000 -12660.632201776 0.000000000 419.362851471 + 16 0.000000 0.000000000 0.000000000 -12660.622454799 0.000000000 430.431832543 + 17 0.000000 0.000000000 0.000000000 -12660.618601776 0.000000000 441.716595725 + 18 0.000000 0.000000000 0.000000000 -12660.670388010 0.000000000 365.645702597 + 19 0.000000 0.000000000 0.000000000 -12660.647822007 0.000000000 408.940343004 + 20 0.000000 0.000000000 0.000000000 -12660.656801404 0.000000000 451.677564803 + 21 0.000000 0.000000000 0.000000000 -12660.658641834 0.000000000 623.018366899 + 22 0.000000 0.000000000 0.000000000 -12660.693126694 0.000000000 462.518734109 + 23 0.000000 0.000000000 0.000000000 -12660.678342029 0.000000000 355.707985190 + 24 0.000000 0.000000000 0.000000000 -12660.652483744 0.000000000 398.295128799 + 25 0.000000 0.000000000 0.000000000 -12660.631736112 0.000000000 442.329493437 + 26 0.000000 0.000000000 0.000000000 -12660.641113462 0.000000000 397.965252467 + 27 0.000000 0.000000000 0.000000000 -12660.713753654 0.000000000 441.802233378 + 28 0.000000 0.000000000 0.000000000 -12660.724079194 0.000000000 397.543293045 + 29 0.000000 0.000000000 0.000000000 -12660.705785856 0.000000000 355.694321892 + 30 0.000000 0.000000000 0.000000000 -12660.703546464 0.000000000 420.815910676 diff --git a/tests/cp2k/aimd/DPGEN-frc-1.xyz b/tests/cp2k/aimd/DPGEN-frc-1.xyz new file mode 100644 index 000000000..cda64e3b1 --- /dev/null +++ b/tests/cp2k/aimd/DPGEN-frc-1.xyz @@ -0,0 +1,16050 @@ + 533 + i = 1, time = 0.000, E = -12660.6289171951 + O 0.0011964586 0.0077019273 -0.0229744033 + O -0.0083480932 0.0048315645 0.0146471943 + O 0.0142871988 -0.0048096714 0.0247997001 + O 0.0088500021 -0.0019847691 -0.0032499999 + O -0.0146431622 0.0103843087 0.0519813328 + O 0.0028300432 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18.5325720800 + H 4.0551760700 10.4580594300 19.5183035200 + H 3.3139368200 10.0851850500 18.2727008400 + O 9.4556078200 3.1518134900 28.6280197800 + H 9.3012673600 2.2962710900 28.9940989300 + H 9.1141344900 3.8458307600 29.1817207600 + O 7.3976757100 2.4025492700 34.8102517700 + H 7.8984471400 1.8753411000 34.1073101800 + H 7.5627668800 3.4320873000 34.7203876800 + O 5.5489961200 2.8776353700 31.4398005500 + H 6.0222447900 3.7469279600 31.2629685700 + H 5.1266139100 3.0248557200 32.3204347800 + O 4.4229282000 0.7094252700 16.7282891700 + H 3.9773935300 0.7191907000 15.8941928800 + H 4.0700626000 11.9856226200 17.1758457800 + O 2.8420963400 1.8615861400 28.2452826300 + H 3.0906148400 0.9298593200 28.5385961500 + H 1.8643125300 1.8817997600 28.1744728500 + O 0.2007523800 3.1588659600 19.8658592900 + H 0.6502004400 4.0427218100 19.6282340200 + H 0.7714865400 2.3775188700 19.6723408300 + O 0.9228495000 3.0265553800 32.3239352300 + H 1.3422207500 3.5366695100 31.6464051900 + H 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29.8789839800 + H 2.8421241600 5.1953978400 29.8881608200 + H 2.8126479600 6.2856346200 30.8796897900 + O 2.0965742200 9.5776790400 24.1937745300 + H 2.2810075900 9.8979894300 25.1530398100 + H 1.5695256500 10.2298455600 23.6227222600 + O 5.4851458900 8.2653232800 18.3002174000 + H 5.2620588700 9.2731448700 18.4408706500 + H 4.7840383900 8.1168808000 17.5516245600 + O 0.2711840500 5.4873991000 16.2500320600 + H 0.1181517600 5.8246000100 15.3504217000 + H 9.7865040800 5.1808628700 16.4791659600 + O 1.7209684900 3.1558835000 22.3592581900 + H 1.1750120500 2.9453384300 21.5574599900 + H 1.0910799800 3.5666380300 23.0167430200 + O 0.8402740900 10.7704175900 15.8505726600 + H 1.3422535100 10.1487553400 16.4890078600 + H 1.1465094500 10.6332967800 14.9498759300 + O 3.6416241100 11.3530205400 28.6846323900 + H 4.6419868100 11.5263853600 28.7621833500 + H 3.3326791000 10.9738100100 29.5359642500 + O 6.9281296400 9.1432206700 33.3351950500 + H 7.8717851700 9.4008039500 33.6719168600 + H 6.4007966200 9.8092991600 33.7930642700 + O 8.7799032400 9.5689381400 15.7057816200 + H 8.6905442000 8.7243525100 16.1922415400 + H 9.7720127900 9.8703405600 15.7328349800 + O 6.1220166000 6.5808850100 12.4278847300 + H 5.8768176500 5.9156470900 13.1545530600 + H 5.6736345000 6.4098433700 11.5702827700 + O 9.0365800700 3.1992193600 13.1985953400 + H 8.2342712400 3.2379728000 12.6646692300 + H 8.7243905100 2.7145129300 13.9906864500 + O 2.4864414800 9.7809705400 26.8557447300 + H 2.8448362900 10.5643479500 27.3255532800 + H 3.0421960200 9.0134931700 27.2578705000 + O 8.3171276000 0.3432516400 33.1129555300 + H 7.5911197400 0.3702962800 32.4507683600 + H 8.0709276500 11.7991305700 33.7883414700 + O 7.8797060300 5.1563854600 34.5404023700 + H 8.1228966900 5.6938255300 35.3624262900 + H 7.1882189800 5.8004357400 34.1059190400 + O 1.1246308000 10.0350047600 34.2821310200 + H 1.7646669200 9.4561538300 33.8657787300 + H 1.1575188300 10.8523433800 33.7945785900 + O 3.8636410100 7.8302971000 28.1096717800 + H 3.8657755200 7.2648596100 27.3605338200 + H 3.4464877100 7.3100490900 28.8574545900 + O 9.8291522400 0.9036946600 37.3877098200 + H 9.7239529800 1.8329566900 37.0080174900 + H 0.0995970400 0.4841682800 36.8331353100 diff --git a/tests/cp2k/aimd/coord.inc b/tests/cp2k/aimd/coord.inc deleted file mode 100644 index 0d8ed2a6a..000000000 --- a/tests/cp2k/aimd/coord.inc +++ /dev/null @@ -1,132 +0,0 @@ - H 8.952797 9.523891 6.834498 - H 6.498623 1.465811 7.461476 - H 1.802104 6.443193 7.737154 - H 6.026557 5.139892 7.451687 - H 9.555537 9.168684 8.245566 - H 5.086122 1.750303 8.138474 - H 6.153436 3.729994 8.081213 - H 7.500876 8.844710 8.447625 - H 3.257230 6.226875 8.249061 - H 10.347343 2.068494 8.299805 - H 7.318487 7.449361 9.138426 - H 7.912738 5.447264 8.651730 - H 9.741755 3.224475 9.148382 - H 9.696946 7.240180 9.276467 - H 3.967794 0.525419 9.798147 - H 1.715060 3.398647 9.576735 - H 3.373479 1.966717 9.711748 - H 11.072558 7.954330 9.770082 - H 4.895864 5.373405 9.502802 - H 3.497480 4.938567 10.052435 - H 8.721783 5.252923 9.938822 - H 5.849387 8.910247 10.057023 - H 3.016764 7.444092 10.294122 - H 9.280502 9.176715 10.535702 - H 7.858849 9.153906 11.133965 - H 7.986650 3.033881 10.675968 - H 1.834351 3.231361 11.097070 - H 6.118946 0.948169 10.941198 - H 7.622106 1.027207 11.211985 - H 9.435564 3.153100 11.298905 - H 2.343684 -0.473902 11.254611 - H 5.483447 8.611905 11.534187 - H 2.143332 7.721526 11.584961 - H 3.269813 4.314981 12.097488 - H 6.405057 2.975006 12.172046 - H 1.047718 1.557454 11.987237 - H 2.962360 0.079065 12.556430 - H 6.903960 4.353920 12.707364 - H 0.015349 2.167285 12.993731 - H 9.492398 9.283543 12.839217 - H 4.876571 9.277822 13.300927 - H 4.491919 4.298588 13.031157 - H 1.314425 8.312767 13.449244 - H 1.684344 6.818888 13.511481 - H 1.788588 4.662438 13.865555 - H 5.416727 6.956404 13.622165 - H 9.927284 10.037646 14.129996 - H 6.739745 7.730543 13.793103 - H 3.394979 1.452172 14.371626 - H 0.334350 4.783913 14.524879 - H 3.309771 2.988917 14.352508 - H 8.334372 1.472729 14.245256 - H 6.380254 2.399484 14.129955 - H 5.797017 0.930689 14.230488 - H 4.449197 9.557363 14.735265 - H 9.351941 2.411141 14.952935 - O 8.871117 9.739342 7.794317 - O 5.793626 2.135827 7.531872 - O 2.725832 6.400405 7.434052 - O 6.231387 4.702548 8.307832 - O 10.503422 2.990054 8.575289 - O 6.832685 8.272449 8.919010 - O 8.614116 5.888689 9.191986 - O 3.845336 1.278261 9.187856 - O 10.161647 8.110641 9.370060 - O 4.091498 5.720115 9.960928 - O 2.379245 3.494241 10.317945 - O 2.225802 7.938866 10.596282 - O 8.713190 3.669513 10.845205 - O 5.381264 9.309910 10.850186 - O 8.704195 9.639287 11.209291 - O 6.831355 1.610513 11.113332 - O 2.386256 0.340940 11.807714 - O 0.516218 2.381379 12.159925 - O 6.229130 3.668806 12.864479 - O 3.504593 4.348522 13.041879 - O 6.049974 7.523179 13.116584 - O 2.040987 7.687175 13.210356 - O 9.900173 9.135620 13.734691 - O 4.449150 9.985783 13.834496 - O 1.108684 5.291520 14.179615 - O 9.303835 1.620825 14.350502 - O 6.487393 1.538073 14.610991 - O 3.240864 2.215917 14.957233 -Cu 0.000000 0.000000 1.400000 -Cu 2.560622 0.000000 1.400000 -Cu 5.121244 0.000000 1.400000 -Cu 7.681867 0.000000 1.400000 -Cu 0.000000 2.560622 1.400000 -Cu 2.560622 2.560622 1.400000 -Cu 5.121244 2.560622 1.400000 -Cu 7.681867 2.560622 1.400000 -Cu 0.000000 5.121244 1.400000 -Cu 2.560622 5.121244 1.400000 -Cu 5.121244 5.121244 1.400000 -Cu 7.681867 5.121244 1.400000 -Cu 0.000000 7.681867 1.400000 -Cu 2.560622 7.681867 1.400000 -Cu 5.121244 7.681867 1.400000 -Cu 7.681867 7.681867 1.400000 -Cu 1.280311 1.280311 3.210631 -Cu 3.840933 1.280311 3.210631 -Cu 6.401555 1.280311 3.210631 -Cu 8.962178 1.280311 3.210631 -Cu 1.280311 3.840933 3.210631 -Cu 3.840933 3.840933 3.210631 -Cu 6.401555 3.840933 3.210631 -Cu 8.962178 3.840933 3.210631 -Cu 1.280311 6.401555 3.210631 -Cu 3.840933 6.401555 3.210631 -Cu 6.401555 6.401555 3.210631 -Cu 8.962178 6.401555 3.210631 -Cu 1.280311 8.962178 3.210631 -Cu 3.840933 8.962178 3.210631 -Cu 6.401555 8.962178 3.210631 -Cu 8.962178 8.962178 3.210631 -Cu -0.036296 0.035664 4.996909 -Cu 2.520855 0.034382 5.028334 -Cu 5.081153 0.035111 5.007476 -Cu 7.639966 0.040634 4.987824 -Cu 0.039897 2.595141 5.032881 -Cu 2.598243 2.529957 5.008070 -Cu 5.161629 2.600062 5.059881 -Cu 7.727942 2.599403 5.001081 -Cu -0.038569 5.091749 5.009267 -Cu 2.595482 5.084765 5.057830 -Cu 5.151125 5.160971 4.992981 -Cu 7.646001 5.162257 5.036206 -Cu 0.037022 7.647075 5.005715 -Cu 2.601974 7.722328 5.045631 -Cu 5.163970 7.721760 5.031092 -Cu 7.721644 7.720984 5.013251 diff --git a/tests/cp2k/aimd/cp2k-pos-1.xyz b/tests/cp2k/aimd/cp2k-pos-1.xyz deleted file mode 100644 index 158a0c0a3..000000000 --- a/tests/cp2k/aimd/cp2k-pos-1.xyz +++ /dev/null @@ -1,402 +0,0 @@ - 132 - i = 0, time = 0.000, E = -2791.8673570370 - H 8.9527970000 9.5238910000 6.8344980000 - H 6.4986230000 1.4658110000 7.4614760000 - H 1.8021040000 6.4431930000 7.7371540000 - H 6.0265570000 5.1398920000 7.4516870000 - H 9.5555370000 9.1686840000 8.2455660000 - H 5.0861220000 1.7503030000 8.1384740000 - H 6.1534360000 3.7299940000 8.0812130000 - H 7.5008760000 8.8447100000 8.4476250000 - H 3.2572300000 6.2268750000 8.2490610000 - H 10.3473430000 2.0684940000 8.2998050000 - H 7.3184870000 7.4493610000 9.1384260000 - H 7.9127380000 5.4472640000 8.6517300000 - H 9.7417550000 3.2244750000 9.1483820000 - H 9.6969460000 7.2401800000 9.2764670000 - H 3.9677940000 0.5254190000 9.7981470000 - H 1.7150600000 3.3986470000 9.5767350000 - H 3.3734790000 1.9667170000 9.7117480000 - H 11.0725580000 7.9543300000 9.7700820000 - H 4.8958640000 5.3734050000 9.5028020000 - H 3.4974800000 4.9385670000 10.0524350000 - H 8.7217830000 5.2529230000 9.9388220000 - H 5.8493870000 8.9102470000 10.0570230000 - H 3.0167640000 7.4440920000 10.2941220000 - H 9.2805020000 9.1767150000 10.5357020000 - H 7.8588490000 9.1539060000 11.1339650000 - H 7.9866500000 3.0338810000 10.6759680000 - H 1.8343510000 3.2313610000 11.0970700000 - H 6.1189460000 0.9481690000 10.9411980000 - H 7.6221060000 1.0272070000 11.2119850000 - H 9.4355640000 3.1531000000 11.2989050000 - H 2.3436840000 -0.4739020000 11.2546110000 - H 5.4834470000 8.6119050000 11.5341870000 - H 2.1433320000 7.7215260000 11.5849610000 - H 3.2698130000 4.3149810000 12.0974880000 - H 6.4050570000 2.9750060000 12.1720460000 - H 1.0477180000 1.5574540000 11.9872370000 - H 2.9623600000 0.0790650000 12.5564300000 - H 6.9039600000 4.3539200000 12.7073640000 - H 0.0153490000 2.1672850000 12.9937310000 - H 9.4923980000 9.2835430000 12.8392170000 - H 4.8765710000 9.2778220000 13.3009270000 - H 4.4919190000 4.2985880000 13.0311570000 - H 1.3144250000 8.3127670000 13.4492440000 - H 1.6843440000 6.8188880000 13.5114810000 - H 1.7885880000 4.6624380000 13.8655550000 - H 5.4167270000 6.9564040000 13.6221650000 - H 9.9272840000 10.0376460000 14.1299960000 - H 6.7397450000 7.7305430000 13.7931030000 - H 3.3949790000 1.4521720000 14.3716260000 - H 0.3343500000 4.7839130000 14.5248790000 - H 3.3097710000 2.9889170000 14.3525080000 - H 8.3343720000 1.4727290000 14.2452560000 - H 6.3802540000 2.3994840000 14.1299550000 - H 5.7970170000 0.9306890000 14.2304880000 - H 4.4491970000 9.5573630000 14.7352650000 - H 9.3519410000 2.4111410000 14.9529350000 - O 8.8711170000 9.7393420000 7.7943170000 - O 5.7936260000 2.1358270000 7.5318720000 - O 2.7258320000 6.4004050000 7.4340520000 - O 6.2313870000 4.7025480000 8.3078320000 - O 10.5034220000 2.9900540000 8.5752890000 - O 6.8326850000 8.2724490000 8.9190100000 - O 8.6141160000 5.8886890000 9.1919860000 - O 3.8453360000 1.2782610000 9.1878560000 - O 10.1616470000 8.1106410000 9.3700600000 - O 4.0914980000 5.7201150000 9.9609280000 - O 2.3792450000 3.4942410000 10.3179450000 - O 2.2258020000 7.9388660000 10.5962820000 - O 8.7131900000 3.6695130000 10.8452050000 - O 5.3812640000 9.3099100000 10.8501860000 - O 8.7041950000 9.6392870000 11.2092910000 - O 6.8313550000 1.6105130000 11.1133320000 - O 2.3862560000 0.3409400000 11.8077140000 - O 0.5162180000 2.3813790000 12.1599250000 - O 6.2291300000 3.6688060000 12.8644790000 - O 3.5045930000 4.3485220000 13.0418790000 - O 6.0499740000 7.5231790000 13.1165840000 - O 2.0409870000 7.6871750000 13.2103560000 - O 9.9001730000 9.1356200000 13.7346910000 - O 4.4491500000 9.9857830000 13.8344960000 - O 1.1086840000 5.2915200000 14.1796150000 - O 9.3038350000 1.6208250000 14.3505020000 - O 6.4873930000 1.5380730000 14.6109910000 - O 3.2408640000 2.2159170000 14.9572330000 - Cu 0.0000000000 0.0000000000 1.4000000000 - Cu 2.5606220000 0.0000000000 1.4000000000 - Cu 5.1212440000 0.0000000000 1.4000000000 - Cu 7.6818670000 0.0000000000 1.4000000000 - Cu 0.0000000000 2.5606220000 1.4000000000 - Cu 2.5606220000 2.5606220000 1.4000000000 - Cu 5.1212440000 2.5606220000 1.4000000000 - Cu 7.6818670000 2.5606220000 1.4000000000 - Cu 0.0000000000 5.1212440000 1.4000000000 - Cu 2.5606220000 5.1212440000 1.4000000000 - Cu 5.1212440000 5.1212440000 1.4000000000 - Cu 7.6818670000 5.1212440000 1.4000000000 - Cu 0.0000000000 7.6818670000 1.4000000000 - Cu 2.5606220000 7.6818670000 1.4000000000 - Cu 5.1212440000 7.6818670000 1.4000000000 - Cu 7.6818670000 7.6818670000 1.4000000000 - Cu 1.2803110000 1.2803110000 3.2106310000 - Cu 3.8409330000 1.2803110000 3.2106310000 - Cu 6.4015550000 1.2803110000 3.2106310000 - Cu 8.9621780000 1.2803110000 3.2106310000 - Cu 1.2803110000 3.8409330000 3.2106310000 - Cu 3.8409330000 3.8409330000 3.2106310000 - Cu 6.4015550000 3.8409330000 3.2106310000 - Cu 8.9621780000 3.8409330000 3.2106310000 - Cu 1.2803110000 6.4015550000 3.2106310000 - Cu 3.8409330000 6.4015550000 3.2106310000 - Cu 6.4015550000 6.4015550000 3.2106310000 - Cu 8.9621780000 6.4015550000 3.2106310000 - Cu 1.2803110000 8.9621780000 3.2106310000 - Cu 3.8409330000 8.9621780000 3.2106310000 - Cu 6.4015550000 8.9621780000 3.2106310000 - Cu 8.9621780000 8.9621780000 3.2106310000 - Cu -0.0362960000 0.0356640000 4.9969090000 - Cu 2.5208550000 0.0343820000 5.0283340000 - Cu 5.0811530000 0.0351110000 5.0074760000 - Cu 7.6399660000 0.0406340000 4.9878240000 - Cu 0.0398970000 2.5951410000 5.0328810000 - Cu 2.5982430000 2.5299570000 5.0080700000 - Cu 5.1616290000 2.6000620000 5.0598810000 - Cu 7.7279420000 2.5994030000 5.0010810000 - Cu -0.0385690000 5.0917490000 5.0092670000 - Cu 2.5954820000 5.0847650000 5.0578300000 - Cu 5.1511250000 5.1609710000 4.9929810000 - Cu 7.6460010000 5.1622570000 5.0362060000 - Cu 0.0370220000 7.6470750000 5.0057150000 - Cu 2.6019740000 7.7223280000 5.0456310000 - Cu 5.1639700000 7.7217600000 5.0310920000 - Cu 7.7216440000 7.7209840000 5.0132510000 - 132 - i = 1, time = 0.500, E = -2791.8642627820 - H 8.9572980340 9.5208678695 6.8310453792 - H 6.4955007346 1.4606923888 7.4539222508 - H 1.8183535565 6.4317489910 7.7433994269 - H 6.0416885590 5.1341679485 7.4543858126 - H 9.5607133973 9.1632960746 8.2571031477 - H 5.0862997407 1.7450246588 8.1458476329 - H 6.1413763772 3.7209157583 8.0755588243 - H 7.4917324340 8.8527550623 8.4405354053 - H 3.2556660171 6.2435258461 8.2442482252 - H 10.3440024912 2.0821473507 8.2948338306 - H 7.3245174154 7.4470113943 9.1489536846 - H 7.9129320944 5.4505591776 8.6424882348 - H 9.7361254387 3.2228790017 9.1562056958 - H 9.6959797456 7.2549825396 9.2772747862 - H 3.9836461580 0.5306067654 9.8010226993 - H 1.7144522821 3.3871376717 9.5862295115 - H 3.3709255440 1.9703662118 9.7152656488 - H 11.0772457348 7.9548240795 9.7688565366 - H 4.8905804126 5.3809458974 9.5071773394 - H 3.5023019430 4.9378880192 10.0696648897 - H 8.7127035622 5.2533651705 9.9357989887 - H 5.8614222862 8.9107154445 10.0527628881 - H 2.9942870130 7.4423056155 10.2958006723 - H 9.2719345334 9.1834924063 10.5310174843 - H 7.8709937596 9.1623636257 11.1448915808 - H 7.9909503151 3.0218407774 10.6802968923 - H 1.8372462837 3.2321389557 11.0977347500 - H 6.1054999179 0.9466918302 10.9465557406 - H 7.6118337525 1.0278003328 11.2092913694 - H 9.4348926647 3.1637104467 11.3067920035 - H 2.3381486638 -0.4687883077 11.2632174301 - H 5.4999982116 8.6215441404 11.5440211565 - H 2.1461064482 7.7142028581 11.5794789862 - H 3.2851863362 4.3210176112 12.0924490947 - H 6.3950139218 2.9663541054 12.1737925776 - H 1.0338198993 1.5643982413 11.9839389810 - H 2.9584264055 0.0938565150 12.5610345934 - H 6.9041788433 4.3515966648 12.7072520096 - H 0.0034692202 2.1670425174 12.9950868492 - H 9.4941063265 9.2848278685 12.8269325323 - H 4.8723389724 9.2695822441 13.2967492564 - H 4.4874010545 4.2947747826 13.0281560735 - H 1.3163491387 8.3080286700 13.4488727725 - H 1.6709373528 6.8056950323 13.5113504747 - H 1.7863995459 4.6582898624 13.8581375948 - H 5.4219836672 6.9590108807 13.6052359467 - H 9.9311379255 10.0493405327 14.1301841273 - H 6.7270151648 7.7286318665 13.7896682961 - H 3.4001700883 1.4486511960 14.3747240137 - H 0.3401229575 4.7841624950 14.5242766919 - H 3.3189815838 2.9804715025 14.3621796575 - H 8.3379465582 1.4897872597 14.2539809588 - H 6.3805641577 2.4000850145 14.1323773105 - H 5.7849099834 0.9291884965 14.2172587691 - H 4.4420728426 9.5506069820 14.7328929948 - H 9.3619739851 2.4083645918 14.9483529915 - O 8.8747010519 9.7384583220 7.7971578200 - O 5.7940017395 2.1356375683 7.5347959595 - O 2.7264047936 6.3995366983 7.4333776144 - O 6.2303125544 4.7040230925 8.3101370231 - O 10.5043502051 2.9878955330 8.5756829706 - O 6.8322342087 8.2728661132 8.9183614730 - O 8.6160906165 5.8871035448 9.1937135027 - O 3.8433572266 1.2801920444 9.1851870150 - O 10.1618061546 8.1089845809 9.3728716548 - O 4.0899196943 5.7217175344 9.9635709139 - O 2.3816843911 3.4957581153 10.3212941308 - O 2.2267795591 7.9394043601 10.5967482760 - O 8.7151506243 3.6701734104 10.8405238831 - O 5.3826699173 9.3118774261 10.8548399139 - O 8.7039412803 9.6374464955 11.2083481503 - O 6.8325298287 1.6069711013 11.1147593610 - O 2.3848546135 0.3438719800 11.8061815401 - O 0.5143944961 2.3801942054 12.1590808716 - O 6.2274462514 3.6651431976 12.8638069227 - O 3.5025383836 4.3455883405 13.0456960236 - O 6.0486720889 7.5233670516 13.1137941840 - O 2.0416825007 7.6865903099 13.2080336147 - O 9.9004587720 9.1398435293 13.7336320922 - O 4.4480451018 9.9875086464 13.8385837742 - O 1.1045981948 5.2923746462 14.1776974140 - O 9.3034705053 1.6174063143 14.3505373684 - O 6.4860730882 1.5404927654 14.6127806288 - O 3.2386805379 2.2151567605 14.9562407768 - Cu -0.0004954912 0.0005319036 1.4010533241 - Cu 2.5604040922 0.0016459747 1.3999024329 - Cu 5.1220067153 -0.0007714719 1.4006810088 - Cu 7.6834915384 0.0011742874 1.3989947952 - Cu -0.0003649141 2.5612501201 1.3997973794 - Cu 2.5598491441 2.5606297700 1.3989849944 - Cu 5.1216359826 2.5608205838 1.4001364239 - Cu 7.6814000554 2.5606871133 1.3980631474 - Cu -0.0004390290 5.1219532592 1.3990962434 - Cu 2.5594614239 5.1214994596 1.4014179838 - Cu 5.1215257763 5.1215201626 1.3998417513 - Cu 7.6825743571 5.1217753623 1.3985615823 - Cu 0.0003094932 7.6826276861 1.3991672207 - Cu 2.5604567424 7.6825204325 1.4000601163 - Cu 5.1211405763 7.6809470231 1.4002569979 - Cu 7.6806503189 7.6810356368 1.3996228119 - Cu 1.2813253351 1.2795407417 3.2103119152 - Cu 3.8411029619 1.2792273313 3.2103164347 - Cu 6.4018679775 1.2799761730 3.2106016817 - Cu 8.9648967336 1.2813152242 3.2107376828 - Cu 1.2784916622 3.8414966097 3.2121938641 - Cu 3.8418466107 3.8388729527 3.2121137796 - Cu 6.3998345003 3.8419981434 3.2105320205 - Cu 8.9619141287 3.8410113800 3.2115056725 - Cu 1.2814427711 6.4011220952 3.2118550641 - Cu 3.8419338850 6.4002418858 3.2101943292 - Cu 6.4029042787 6.4029897466 3.2114855628 - Cu 8.9592925741 6.4009037871 3.2106760157 - Cu 1.2806149864 8.9619852134 3.2116905242 - Cu 3.8385515435 8.9633347684 3.2084962269 - Cu 6.4022860682 8.9620262636 3.2092446075 - Cu 8.9620846960 8.9611678514 3.2103481852 - Cu -0.0356601953 0.0365620856 4.9972297715 - Cu 2.5207163438 0.0351181527 5.0266761660 - Cu 5.0825035542 0.0342337370 5.0078610474 - Cu 7.6402866746 0.0401492185 4.9885290938 - Cu 0.0396922393 2.5941721565 5.0333894244 - Cu 2.5982756622 2.5290071456 5.0079397551 - Cu 5.1620004249 2.6019466562 5.0592429479 - Cu 7.7270049829 2.5997129764 5.0005226625 - Cu -0.0374710336 5.0913049920 5.0105292111 - Cu 2.5944042634 5.0833492220 5.0567622798 - Cu 5.1515144369 5.1606977762 4.9932556274 - Cu 7.6470183285 5.1608025301 5.0351959845 - Cu 0.0364403789 7.6459440439 5.0064785864 - Cu 2.6007757531 7.7238336859 5.0458567362 - Cu 5.1637663640 7.7214374148 5.0311287050 - Cu 7.7235512288 7.7220980851 5.0122261876 - 132 - i = 2, time = 1.000, E = -2791.8560707424 - H 8.9617692526 9.5179301752 6.8281656541 - H 6.4923094559 1.4557400260 7.4463572530 - H 1.8330379577 6.4203970041 7.7499519681 - H 6.0566381040 5.1288749045 7.4564646404 - H 9.5654608048 9.1582577972 8.2682505925 - H 5.0866809011 1.7399583720 8.1529726603 - H 6.1295011840 3.7127322535 8.0702250658 - H 7.4827274323 8.8606368687 8.4335088554 - H 3.2546152706 6.2599838586 8.2399124567 - H 10.3404426286 2.0943564136 8.2894028380 - H 7.3302702593 7.4453880004 9.1591612459 - H 7.9134828341 5.4539919708 8.6335668024 - H 9.7312795896 3.2210803641 9.1634505411 - H 9.6945257104 7.2685495759 9.2779787102 - H 3.9993133187 0.5361028840 9.8036501237 - H 1.7138208022 3.3757280563 9.5954501367 - H 3.3685990943 1.9737088512 9.7185481342 - H 11.0816721117 7.9552906881 9.7675985994 - H 4.8857546289 5.3882177364 9.5112143212 - H 3.5070655380 4.9371578669 10.0867553676 - H 8.7037213227 5.2534111991 9.9331692655 - H 5.8731889459 8.9113911519 10.0490079285 - H 2.9734439563 7.4395367738 10.2966738321 - H 9.2636485997 9.1900181969 10.5260642524 - H 7.8816385873 9.1699484078 11.1555520071 - H 7.9955357816 3.0101778492 10.6846713712 - H 1.8401480698 3.2328766175 11.0987057482 - H 6.0928451929 0.9458176811 10.9520563086 - H 7.6025256025 1.0276306008 11.2067628898 - H 9.4343727558 3.1742318977 11.3146226703 - H 2.3326071766 -0.4642389724 11.2714926971 - H 5.5163576856 8.6315398306 11.5531610702 - H 2.1486377719 7.7069658997 11.5744188174 - H 3.3004321920 4.3271080929 12.0878704623 - H 6.3851010087 2.9577425152 12.1756306457 - H 1.0205628650 1.5703148374 11.9805465823 - H 2.9541218431 0.1087240765 12.5654092268 - H 6.9042265065 4.3487566277 12.7068498182 - H -0.0078022742 2.1667628780 12.9957048663 - H 9.4965120727 9.2861041859 12.8161094822 - H 4.8674451729 9.2625173797 13.2930812946 - H 4.4830790449 4.2904936737 13.0253482149 - H 1.3175061044 8.3038475414 13.4486445886 - H 1.6580876279 6.7938634657 13.5110894713 - H 1.7837468406 4.6542927409 13.8512902501 - H 5.4269056474 6.9614539780 13.5876739176 - H 9.9348185261 10.0595246841 14.1298259368 - H 6.7144221373 7.7268755347 13.7854886406 - H 3.4052749344 1.4458424788 14.3782429625 - H 0.3474467893 4.7851355037 14.5229383097 - H 3.3281895924 2.9722046767 14.3712431396 - H 8.3391969877 1.5062731215 14.2630205577 - H 6.3803448846 2.3998770548 14.1353647471 - H 5.7747190947 0.9296627758 14.2051743593 - H 4.4341673764 9.5452498430 14.7288802271 - H 9.3720817866 2.4032163025 14.9430020305 - O 8.8782932211 9.7375565490 7.8000003639 - O 5.7943564773 2.1354346458 7.5377417016 - O 2.7270370639 6.3986725599 7.4326086176 - O 6.2292434876 4.7054181705 8.3124565830 - O 10.5052518421 2.9858451888 8.5761820281 - O 6.8317973748 8.2732441815 8.9177573061 - O 8.6180225720 5.8855437982 9.1954214746 - O 3.8413839052 1.2821159312 9.1825894031 - O 10.1620112288 8.1074120066 9.3757065837 - O 4.0883250881 5.7233341826 9.9662121282 - O 2.3841182158 3.4972655993 10.3245967516 - O 2.2276710218 7.9400012544 10.5972395259 - O 8.7170868060 3.6708091493 10.8357875023 - O 5.3841034641 9.3138135715 10.8594647842 - O 8.7037588706 9.6356742439 11.2074654057 - O 6.8336000957 1.6034359829 11.1161593385 - O 2.3834683716 0.3468298809 11.8046853051 - O 0.5125055724 2.3790700963 12.1583155327 - O 6.2257776460 3.6615533052 12.8631270776 - O 3.5004958956 4.3427098298 13.0494357076 - O 6.0473956931 7.5235270560 13.1111078797 - O 2.0423832155 7.6858894449 13.2057137292 - O 9.9007253748 9.1441258883 13.7324897510 - O 4.4470003864 9.9890508629 13.8427503613 - O 1.1004697549 5.2931662822 14.1757812803 - O 9.3032050279 1.6141848921 14.3506378004 - O 6.4847381527 1.5428374505 14.6144859660 - O 3.2364813702 2.2143463000 14.9552869183 - Cu -0.0009903380 0.0010635614 1.4021056632 - Cu 2.5601862363 0.0032915618 1.3998000263 - Cu 5.1227691508 -0.0015425135 1.4013586461 - Cu 7.6851156084 0.0023480009 1.3979910995 - Cu -0.0007295733 2.5618780263 1.3995909004 - Cu 2.5590764971 2.5606375976 1.3979677092 - Cu 5.1220276885 2.5610187232 1.4002689665 - Cu 7.6809329218 2.5607524897 1.3961262281 - Cu -0.0008779294 5.1226623155 1.3981898755 - Cu 2.5583014936 5.1217551361 1.4028326918 - Cu 5.1218069521 5.1217961519 1.3996832086 - Cu 7.6832817078 5.1223063876 1.3971209409 - Cu 0.0006186689 7.6833881068 1.3983330678 - Cu 2.5602916557 7.6831729468 1.4001170031 - Cu 5.1210367376 7.6800271228 1.4005097118 - Cu 7.6794341050 7.6802043714 1.3992427030 - Cu 1.2823383162 1.2787726916 3.2099988665 - Cu 3.8412752625 1.2781464660 3.2100065066 - Cu 6.4021784542 1.2796462326 3.2105787301 - Cu 8.9676147915 1.2823225342 3.2108503003 - Cu 1.2766762611 3.8420617786 3.2137637795 - Cu 3.8427614485 3.8368136428 3.2136059232 - Cu 6.3981157690 3.8430617090 3.2104379674 - Cu 8.9616497272 3.8410913528 3.2123852409 - Cu 1.2825785787 6.4006872355 3.2130923915 - Cu 3.8429325207 6.3989317505 3.2097676530 - Cu 6.4042543953 6.4044283997 3.2123472582 - Cu 8.9564084296 6.4002526364 3.2107264480 - Cu 1.2809195506 8.9617916215 3.2127585496 - Cu 3.8361702338 8.9644904690 3.2063736775 - Cu 6.4030163224 8.9618760012 3.2078642793 - Cu 8.9619927599 8.9601585547 3.2100707061 - Cu -0.0350269815 0.0374603390 4.9975507444 - Cu 2.5205787650 0.0358502578 5.0250191060 - Cu 5.0838521605 0.0333577496 5.0082391423 - Cu 7.6406062956 0.0396662986 4.9892365519 - Cu 0.0394870478 2.5932019059 5.0338993571 - Cu 2.5983081476 2.5280587539 5.0078046958 - Cu 5.1623716087 2.6038285250 5.0586135377 - Cu 7.7260691741 2.6000233005 4.9999586564 - Cu -0.0363744092 5.0908623075 5.0117862429 - Cu 2.5933295855 5.0819345678 5.0556965875 - Cu 5.1519072625 5.1604263323 4.9935300744 - Cu 7.6480368630 5.1593491960 5.0341871911 - Cu 0.0358601237 7.6448142851 5.0072355534 - Cu 2.5995788828 7.7253371684 5.0460852360 - Cu 5.1635630912 7.7211144676 5.0311657188 - Cu 7.7254556504 7.7232106059 5.0111993090 diff --git a/tests/cp2k/aimd/cp2k-vel-1.xyz b/tests/cp2k/aimd/cp2k-vel-1.xyz deleted file mode 100644 index ab557dfb3..000000000 --- a/tests/cp2k/aimd/cp2k-vel-1.xyz +++ /dev/null @@ -1,402 +0,0 @@ - 132 - i = 0, time = 0.000, E = -2791.8673570370 - H 0.0004129361 -0.0002757168 -0.0003129857 - H -0.0002858046 -0.0004681957 -0.0006896307 - H 0.0014851019 -0.0010469623 0.0005722871 - H 0.0013833367 -0.0005235755 0.0002477771 - H 0.0004740502 -0.0004941531 0.0010560372 - H 0.0000144165 -0.0004836257 0.0006763198 - H -0.0011028359 -0.0008284405 -0.0005161648 - H -0.0008391242 0.0007333048 -0.0006456667 - H -0.0001401892 0.0015226006 -0.0004381853 - H -0.0003054606 0.0012482808 -0.0004541501 - H 0.0005501199 -0.0002146371 0.0009648172 - H 0.0000176981 0.0003022572 -0.0008432073 - H -0.0005162728 -0.0001450227 0.0007171867 - H -0.0000897864 0.0013525461 0.0000746370 - H 0.0014525702 0.0004712732 0.0002647287 - H -0.0000551955 -0.0010526177 0.0008691138 - H -0.0002333224 0.0003334957 0.0003211050 - H 0.0004320707 0.0000446925 -0.0001110026 - H -0.0004836786 0.0006913470 0.0004029470 - H 0.0004427755 -0.0000602424 0.0015749712 - H -0.0008313662 0.0000412199 -0.0002743537 - H 0.0010936296 0.0000466994 -0.0003789362 - H -0.0020522755 -0.0001627601 0.0001570634 - H -0.0007816567 0.0006198879 -0.0004293411 - H 0.0011031058 0.0007692969 0.0010054866 - H 0.0003941791 -0.0010998247 0.0003963088 - H 0.0002631944 0.0000710880 0.0000598159 - H -0.0012335027 -0.0001430352 0.0004890588 - H -0.0009403106 0.0000548637 -0.0002475860 - H -0.0000632558 0.0009721052 0.0007226921 - H -0.0005029754 0.0004666727 0.0007868802 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0.0003501074 - O -0.0001194825 0.0000201689 -0.0002630500 - O 0.0000621640 -0.0000528812 -0.0002108725 - O 0.0000262385 0.0003849927 -0.0000941304 - O -0.0001024287 0.0001640175 0.0003681226 - O -0.0003682950 0.0000804708 -0.0001770131 - O -0.0000358309 -0.0003208992 0.0000003948 - O -0.0001227140 0.0002217456 0.0001663001 - O -0.0001989258 -0.0000702732 -0.0000905046 - Cu -0.0000453314 0.0000486477 0.0000963356 - Cu -0.0000199311 0.0001505255 -0.0000087063 - Cu 0.0000697609 -0.0000705637 0.0000624086 - Cu 0.0001485732 0.0001074031 -0.0000919551 - Cu -0.0000333797 0.0000574526 -0.0000183470 - Cu -0.0000706787 0.0000007193 -0.0000926801 - Cu 0.0000358511 0.0000181752 0.0000126500 - Cu -0.0000426874 0.0000059484 -0.0001770468 - Cu -0.0000401527 0.0000648687 -0.0000825038 - Cu -0.0001061509 0.0000233448 0.0001298001 - Cu 0.0000257911 0.0000252566 -0.0000144523 - Cu 0.0000646757 0.0000485970 -0.0001314148 - Cu 0.0000283120 0.0000695664 -0.0000760668 - Cu -0.0000151218 0.0000597903 0.0000056449 - Cu -0.0000094428 -0.0000841272 0.0000236913 - Cu -0.0001112703 -0.0000760174 -0.0000343529 - Cu 0.0000928097 -0.0000705198 -0.0000294488 - Cu 0.0000154444 -0.0000992106 -0.0000289698 - Cu 0.0000287442 -0.0000308366 -0.0000029703 - Cu 0.0002486068 0.0000916798 0.0000094797 - Cu -0.0001665276 0.0000514522 0.0001425328 - Cu 0.0000834646 -0.0001883949 0.0001351041 - Cu -0.0001573828 0.0000974664 -0.0000092900 - Cu -0.0000241087 0.0000070937 0.0000797216 - Cu 0.0001032834 -0.0000394852 0.0001112887 - Cu 0.0000916209 -0.0001201990 -0.0000403685 - Cu 0.0001233219 0.0001310027 0.0000777926 - Cu -0.0002638623 -0.0000595495 0.0000038592 - Cu 0.0000277540 -0.0000175966 0.0000964597 - Cu -0.0002177437 0.0001058072 -0.0001957013 - Cu 0.0000668771 -0.0000139378 -0.0001270113 - Cu -0.0000085861 -0.0000923940 -0.0000261045 - Cu 0.0000582129 0.0000820541 0.0000293083 - Cu -0.0000127185 0.0000674571 -0.0001516155 - Cu 0.0001235148 -0.0000802401 0.0000355133 - Cu 0.0000293557 -0.0000443784 0.0000643389 - Cu -0.0000186953 -0.0000884910 0.0000464160 - Cu 0.0000029954 -0.0000868762 -0.0000116823 - Cu 0.0000339520 0.0001723414 -0.0000587150 - Cu -0.0000856888 0.0000283053 -0.0000507648 - Cu 0.0001004049 -0.0000406306 0.0001156374 - Cu -0.0000986232 -0.0001294256 -0.0000977343 - Cu 0.0000354430 -0.0000250424 0.0000251097 - Cu 0.0000929271 -0.0001329861 -0.0000923958 - Cu -0.0000532219 -0.0001034158 0.0000701042 - Cu -0.0001095661 0.0001376950 0.0000205064 - Cu -0.0000186312 -0.0000294621 0.0000033282 - Cu 0.0001744338 0.0001018952 -0.0000935923 - 132 - i = 1, time = 0.500, E = -2791.8642627820 - H 0.0004101240 -0.0002724709 -0.0002894532 - H -0.0002885938 -0.0004603469 -0.0006910819 - H 0.0014139994 -0.0010420110 0.0005849985 - H 0.0013750152 -0.0005035944 0.0002183872 - H 0.0004536198 -0.0004765845 0.0010369187 - H 0.0000255475 -0.0004728557 0.0006627376 - H -0.0010940668 -0.0007890390 -0.0005022614 - H -0.0008295758 0.0007280214 -0.0006452527 - H -0.0001195200 0.0015134147 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0.0015043562 0.0008975133 0.0008673098 - H 0.0002425282 -0.0006655460 -0.0004818860 - H 0.0013996114 0.0005543326 -0.0004396202 - H -0.0009121937 -0.0007891185 0.0001638551 - H -0.0012412684 0.0005878723 -0.0003058208 - H -0.0003765683 0.0013557242 0.0004104428 - H 0.0000121821 -0.0002360191 -0.0000235034 - H -0.0010582509 -0.0000238663 0.0000902260 - H 0.0001880554 0.0001170725 -0.0010562508 - H -0.0004171440 -0.0006995783 -0.0003586293 - H -0.0004040767 -0.0003699938 -0.0002655211 - H 0.0001408381 -0.0004077108 -0.0000273993 - H -0.0012001857 -0.0011438781 -0.0000178969 - H -0.0002212907 -0.0003723220 -0.0006520455 - H 0.0004652687 0.0002308358 -0.0015765965 - H 0.0003444052 0.0010000804 -0.0000077736 - H -0.0011575148 -0.0001676408 -0.0003480544 - H 0.0004706299 -0.0002893241 0.0003024631 - H 0.0005986577 0.0000558810 -0.0000887095 - H 0.0008419187 -0.0007639247 0.0008563882 - H 0.0002205515 0.0015333107 0.0008120226 - H 0.0000041544 0.0000179666 0.0002472810 - H -0.0010192432 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0.0003454191 - O -0.0001178551 0.0000159097 -0.0002503149 - O 0.0000638214 -0.0000587631 -0.0002121994 - O 0.0000252492 0.0003888064 -0.0001006197 - O -0.0000982594 0.0001493749 0.0003773090 - O -0.0003754753 0.0000752520 -0.0001752403 - O -0.0000287962 -0.0003035211 0.0000062075 - O -0.0001213538 0.0002177843 0.0001597558 - O -0.0002003312 -0.0000717971 -0.0000889559 - Cu -0.0000452686 0.0000486157 0.0000962504 - Cu -0.0000199189 0.0001504582 -0.0000091409 - Cu 0.0000697150 -0.0000705087 0.0000621041 - Cu 0.0001484948 0.0001073277 -0.0000918274 - Cu -0.0000333490 0.0000574133 -0.0000187001 - Cu -0.0000706453 0.0000007130 -0.0000928965 - Cu 0.0000358226 0.0000181343 0.0000122945 - Cu -0.0000426970 0.0000059647 -0.0001770711 - Cu -0.0000401304 0.0000648316 -0.0000827413 - Cu -0.0001060710 0.0000233642 0.0001294831 - Cu 0.0000257327 0.0000252390 -0.0000144806 - Cu 0.0000646667 0.0000485620 -0.0001316026 - Cu 0.0000282795 0.0000695302 -0.0000761959 - Cu -0.0000151001 0.0000596952 0.0000053482 - Cu -0.0000094740 -0.0000841013 0.0000232991 - Cu -0.0001112083 -0.0000759992 -0.0000346162 - Cu 0.0000926692 -0.0000703165 -0.0000288950 - Cu 0.0000156449 -0.0000989414 -0.0000285458 - Cu 0.0000284983 -0.0000303867 -0.0000023893 - Cu 0.0002485172 0.0000919478 0.0000100243 - Cu -0.0001661449 0.0000515968 0.0001432002 - Cu 0.0000835789 -0.0001882969 0.0001359845 - Cu -0.0001572082 0.0000973039 -0.0000088236 - Cu -0.0000241475 0.0000072383 0.0000801868 - Cu 0.0001036516 -0.0000396657 0.0001125109 - Cu 0.0000913986 -0.0001199094 -0.0000394638 - Cu 0.0001233901 0.0001313439 0.0000784506 - Cu -0.0002637286 -0.0000595314 0.0000043630 - Cu 0.0000278170 -0.0000176615 0.0000972509 - Cu -0.0002177073 0.0001057036 -0.0001946033 - Cu 0.0000667974 -0.0000138044 -0.0001264675 - Cu -0.0000084674 -0.0000923094 -0.0000256112 - Cu 0.0000580072 0.0000821111 0.0000293343 - Cu -0.0000126268 0.0000671145 -0.0001515247 - Cu 0.0001233793 -0.0000801415 0.0000348834 - Cu 0.0000292681 -0.0000442339 0.0000645681 - Cu -0.0000187390 -0.0000886365 0.0000465494 - Cu 0.0000029779 -0.0000867693 -0.0000121271 - Cu 0.0000339448 0.0001721689 -0.0000579360 - Cu -0.0000856074 0.0000283541 -0.0000513026 - Cu 0.0001003153 -0.0000405309 0.0001151553 - Cu -0.0000983874 -0.0001293798 -0.0000975188 - Cu 0.0000357574 -0.0000248969 0.0000250983 - Cu 0.0000930598 -0.0001329165 -0.0000922803 - Cu -0.0000531097 -0.0001033379 0.0000695049 - Cu -0.0001094814 0.0001375499 0.0000207633 - Cu -0.0000185999 -0.0000295075 0.0000033697 - Cu 0.0001742316 0.0001017787 -0.0000937833 - 132 - i = 2, time = 1.000, E = -2791.8560707424 - H 0.0004075265 -0.0002606903 -0.0002119589 - H -0.0002983178 -0.0004378481 -0.0006915102 - H 0.0012039717 -0.0010320417 0.0006284597 - H 0.0013518467 -0.0004471401 0.0001373988 - H 0.0003986795 -0.0004324826 0.0009867268 - H 0.0000502676 -0.0004454966 0.0006318683 - H -0.0010691525 -0.0006723161 -0.0004592637 - H -0.0008141878 0.0007034159 -0.0006337545 - H -0.0000479089 0.0014891336 -0.0003532399 - H -0.0003457484 0.0009894226 -0.0005379580 - H 0.0005015746 -0.0000870437 0.0009070543 - H 0.0000810859 0.0003262235 -0.0007858612 - H -0.0003791064 -0.0001803164 0.0006157048 - H -0.0001794034 0.0011282479 0.0000553316 - H 0.0014183432 0.0005266726 0.0002197612 - H -0.0000587645 -0.0010345025 0.0008203772 - H -0.0001931823 0.0002794913 0.0002793786 - H 0.0003852456 0.0000394762 -0.0001164214 - H -0.0004014126 0.0006429270 0.0003418900 - H 0.0004328889 -0.0000685864 0.0015494845 - H -0.0008143613 -0.0000300743 -0.0002040293 - H 0.0010470135 0.0000821516 -0.0002920156 - H -0.0017572453 -0.0003435025 0.0000098866 - H -0.0007315382 0.0005745586 -0.0004780198 - H 0.0008300428 0.0006107018 0.0009585342 - H 0.0004444849 -0.0010320090 0.0004037829 - H 0.0002648433 0.0000640811 0.0001147597 - H -0.0010928572 -0.0000372550 0.0005137054 - H -0.0007657563 -0.0000840693 -0.0002180289 - H -0.0000367662 0.0009567685 0.0007117123 - H -0.0005043780 0.0003645395 0.0007276979 - H 0.0014863396 0.0009263521 0.0008037945 - H 0.0002146268 -0.0006548886 -0.0004282648 - H 0.0013794108 0.0005592839 -0.0003772878 - H -0.0008939619 -0.0007795122 0.0001721855 - H -0.0011554036 0.0004492583 -0.0003229053 - H -0.0004111939 0.0013577098 0.0003853969 - H -0.0000092201 -0.0002926378 -0.0000526352 - H -0.0009886274 -0.0000258313 0.0000039873 - H 0.0002629902 0.0001165109 -0.0008936719 - H -0.0004933010 -0.0005640274 -0.0002925566 - H -0.0003720367 -0.0004124765 -0.0002353582 - H 0.0000647232 -0.0003476622 -0.0000134208 - H -0.0011250295 -0.0009697708 -0.0000463298 - H -0.0002783065 -0.0003387511 -0.0005922491 - H 0.0003892517 0.0001756189 -0.0016029662 - H 0.0003248940 0.0008380725 -0.0000715475 - H -0.0011106928 -0.0001422953 -0.0003843845 - H 0.0004621196 -0.0002224751 0.0003421119 - H 0.0007016108 0.0001017701 -0.0001388324 - H 0.0008464899 -0.0007026632 0.0007662455 - H -0.0000166696 0.0014698194 0.0008337244 - H -0.0000442715 -0.0000426033 0.0002937911 - H -0.0008114379 0.0001554464 -0.0010298817 - H -0.0007575316 -0.0004320480 -0.0004220362 - H 0.0009342970 -0.0005625925 -0.0005105201 - O 0.0003293286 -0.0000842335 0.0002593924 - O 0.0000311540 -0.0000198857 0.0002711850 - O 0.0000631400 -0.0000784543 -0.0000769579 - O -0.0000973908 0.0001204228 0.0002135487 - O 0.0000800659 -0.0001781209 0.0000531603 - O -0.0000386688 0.0000316107 -0.0000527182 - O 0.0001732330 -0.0001403900 0.0001529406 - O -0.0001800941 0.0001754044 -0.0002328883 - O 0.0000229508 -0.0001361381 0.0002601258 - O -0.0001476250 0.0001488546 0.0002419702 - O 0.0002220309 0.0001369924 0.0002994978 - O 0.0000731785 0.0000599772 0.0000470957 - O 0.0001745743 0.0000558329 -0.0004355060 - O 0.0001334078 0.0001750641 0.0004198694 - O -0.0000094741 -0.0001554715 -0.0000769174 - O 0.0000886649 -0.0003216828 0.0001263340 - O -0.0001259159 0.0002732738 -0.0001341932 - O -0.0001781580 -0.0000971521 -0.0000645257 - O -0.0001516559 -0.0003242220 -0.0000623913 - O -0.0001862961 -0.0002603251 0.0003362091 - O -0.0001147796 0.0000152433 -0.0002445541 - O 0.0000631475 -0.0000731061 -0.0002105931 - O 0.0000229579 0.0003952468 -0.0001091056 - O -0.0000917250 0.0001311876 0.0003823091 - O -0.0003757360 0.0000694658 -0.0001769032 - O -0.0000185904 -0.0002856210 0.0000117542 - O -0.0001247078 0.0002085100 0.0001513175 - O -0.0002019359 -0.0000793152 -0.0000833695 - Cu -0.0000452137 0.0000486030 0.0000961573 - Cu -0.0000199218 0.0001504544 -0.0000095879 - Cu 0.0000697098 -0.0000704858 0.0000617958 - Cu 0.0001484868 0.0001072982 -0.0000916793 - Cu -0.0000333331 0.0000574137 -0.0000190547 - Cu -0.0000706403 0.0000007292 -0.0000930973 - Cu 0.0000358010 0.0000180944 0.0000119368 - Cu -0.0000427213 0.0000059962 -0.0001770590 - Cu -0.0000401291 0.0000648313 -0.0000829819 - Cu -0.0001060333 0.0000233844 0.0001292016 - Cu 0.0000256814 0.0000252249 -0.0000145063 - Cu 0.0000646747 0.0000485347 -0.0001318161 - Cu 0.0000282538 0.0000695178 -0.0000763153 - Cu -0.0000150905 0.0000596225 0.0000050501 - Cu -0.0000095191 -0.0000841132 0.0000229068 - Cu -0.0001111846 -0.0000759998 -0.0000348889 - Cu 0.0000925625 -0.0000701164 -0.0000283459 - Cu 0.0000158722 -0.0000986981 -0.0000281223 - Cu 0.0000282867 -0.0000299432 -0.0000018063 - Cu 0.0002484820 0.0000922451 0.0000105611 - Cu -0.0001658051 0.0000517368 0.0001438175 - Cu 0.0000836881 -0.0001882566 0.0001368114 - Cu -0.0001570594 0.0000971785 -0.0000083909 - Cu -0.0000242055 0.0000073849 0.0000806168 - Cu 0.0001040208 -0.0000398423 0.0001137105 - Cu 0.0000912101 -0.0001196551 -0.0000385427 - Cu 0.0001234735 0.0001317162 0.0000790942 - Cu -0.0002636263 -0.0000595389 0.0000048457 - Cu 0.0000278592 -0.0000177437 0.0000980127 - Cu -0.0002177205 0.0001056148 -0.0001934752 - Cu 0.0000667295 -0.0000136684 -0.0001259048 - Cu -0.0000083359 -0.0000922386 -0.0000251294 - Cu 0.0000577403 0.0000820843 0.0000293456 - Cu -0.0000125219 0.0000667174 -0.0001514762 - Cu 0.0001231619 -0.0000800089 0.0000342450 - Cu 0.0000291633 -0.0000440385 0.0000647704 - Cu -0.0000187742 -0.0000887488 0.0000466911 - Cu 0.0000029631 -0.0000866068 -0.0000125627 - Cu 0.0000339075 0.0001718319 -0.0000571336 - Cu -0.0000854669 0.0000283685 -0.0000517992 - Cu 0.0001001614 -0.0000403887 0.0001146940 - Cu -0.0000980672 -0.0001292204 -0.0000973582 - Cu 0.0000360627 -0.0000247168 0.0000250778 - Cu 0.0000931493 -0.0001327813 -0.0000921738 - Cu -0.0000529727 -0.0001031971 0.0000688976 - Cu -0.0001093150 0.0001372915 0.0000210114 - Cu -0.0000185646 -0.0000295286 0.0000033851 - Cu 0.0001739177 0.0001016076 -0.0000939663 diff --git a/tests/cp2k/aimd/cp2k.inp b/tests/cp2k/aimd/cp2k.inp deleted file mode 100644 index 0dc9bb276..000000000 --- a/tests/cp2k/aimd/cp2k.inp +++ /dev/null @@ -1,186 +0,0 @@ -@SET DATAPATH /public/source/cp2k-6.1.0/data/ - - -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME ${DATAPATH}/BASIS_MOLOPT -# POTENTIAL_FILE_NAME ./rr_pot - POTENTIAL_FILE_NAME ${DATAPATH}/GTH_POTENTIALS - WFN_RESTART_FILE_NAME ./cp2k-RESTART.wfn -# PLUS_U_METHOD mulliken_charges -# CHARGE +2 - UKS T -# MULTIPLICITY 1 - &MGRID - CUTOFF 350 - &END MGRID - &QS - WF_INTERPOLATION ASPC - EXTRAPOLATION_ORDER 3 - &END QS -# &POISSON -# PERIODIC NONE -# POISSON_SOLVER MT -# &MT -# ALPHA 7.0 -# REL_CUTOFF 1.2 -# &END MT -# &END POISSON - &SCF - SCF_GUESS RESTART - EPS_SCF 1.0E-6 - MAX_SCF 500 - ADDED_MOS 500 - CHOLESKY INVERSE - &SMEAR ON - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE [K] 300 - &END SMEAR - &DIAGONALIZATION - ALGORITHM STANDARD - EPS_ADAPT 0.01 - &END DIAGONALIZATION - &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.1 - BETA 1.5 - NBROYDEN 8 - &END MIXING - &END SCF - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &PRINT - &MULLIKEN SILENT - FILENAME =Mull.mulliken - &EACH - MD 5 - &END EACH - &END MULLIKEN - -# &E_DENSITY_CUBE -# FILENAME Dentity_maybeSpin.cube -# &END E_DENSITY_CUBE -# &MO_CUBES -# NLUMO 1 -# FILENAME MO.cube -# &END MO_CUBES - &END PRINT - &END DFT - &PRINT - &FORCES ON - &END FORCES - &END PRINT - &SUBSYS - &CELL - ABC 10.242489 10.242489 23.0 - ALPHA_BETA_GAMMA 90 90 90 - &END CELL - &COORD - @INCLUDE 'coord.inc' - &END COORD -# &TOPOLOGY -# &CENTER_COORDINATES -# &END CENTER_COORDINATES -# &END TOPOLOGY - &KIND C - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE-q4 - &END KIND - &KIND O - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE-q6 - &END KIND - &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND Cu - BaSIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE-q11 - &END KIND - &KIND Al - BaSIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE-q3 - &END KIND - &KIND Pt - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE-q18 - &END KIND - &KIND Pd - BaSIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE-q18 - &END KIND - &KIND Au - BaSIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE-q11 - &END KIND - &END SUBSYS -&END FORCE_EVAL -&GLOBAL -# FFTLIB FFTSG - PROJECT cp2k - # RUN_TYPE GEO_OPT -# RUN_TYPE ENERGY - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL - &MOTION - &MD - ENSEMBLE NVT - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 300.0 -# ANNEALING 0.98 -# use in NVT ensemble - &THERMOSTAT - TYPE NOSE -# REGION MASSIVE - &NOSE - LENGTH 3 - YOSHIDA 3 - MTS 2 - TIMECON [wavenumber_t] 1000 - &END NOSE - &END THERMOSTAT - &END MD - &GEO_OPT - MAX_ITER 400 - OPTIMIZER LBFGS -# OPTIMIZER BFGS -# OPTIMIZER CG - MAX_FORCE 6.0E-4 - &LBFGS - MAX_H_RANK 30 - &END LBFGS -# &CG -# &LINE_SEARCH -# TYPE 2PNT -# &END LINE_SEARCH -# &END CG - &END GEO_OPT - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &RESTART_HISTORY - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &END PRINT - &CONSTRAINT - &FIXED_ATOMS - LIST 139..170 - &END FIXED_ATOMS - &END CONSTRAINT -&END MOTION diff --git a/tests/cp2k/aimd/cp2k.log b/tests/cp2k/aimd/cp2k.log index c9e081ca5..29869ced2 100644 --- a/tests/cp2k/aimd/cp2k.log +++ b/tests/cp2k/aimd/cp2k.log @@ -1,8 +1,9 @@ - DBCSR| Multiplication driver BLAS + DBCSR| CPU Multiplication driver XSMM DBCSR| Multrec recursion limit 512 DBCSR| Multiplication stack size 1000 DBCSR| Maximum elements for images UNLIMITED DBCSR| Multiplicative factor virtual images 1 + DBCSR| Use multiplication densification T DBCSR| Multiplication size stacks 3 DBCSR| Number of 3D layers SINGLE DBCSR| Use MPI memory allocation T @@ -11,56 +12,130 @@ DBCSR| Communication thread load 87 - **** **** ****** ** PROGRAM STARTED AT 2019-12-21 14:06:43.310 - ***** ** *** *** ** PROGRAM STARTED ON node16 - ** **** ****** PROGRAM STARTED BY nxu - ***** ** ** ** ** PROGRAM PROCESS ID 287845 - **** ** ******* ** PROGRAM STARTED IN /public/home/apclab/nxu/uk/cu100-h2o- - aimd-test_force + **** **** ****** ** PROGRAM STARTED AT 2021-12-17 12:15:02.905 + ***** ** *** *** ** PROGRAM STARTED ON c51-010 + ** **** ****** PROGRAM STARTED BY jyhu + ***** ** ** ** ** PROGRAM PROCESS ID 3901 + **** ** ******* ** PROGRAM STARTED IN /data/jyhu/1-CP2K/1-cubic-CoO/2-cut-1 + 11/1-O-term/5-Deep-auto/dpworkdir/8db + 970e2ea4e8493bb49cc742c6c726c94a951e7 + /01.reftraj - CP2K| version string: CP2K version 6.1 - CP2K| source code revision number: svn:18464 - CP2K| cp2kflags: libint fftw3 libxc elpa=201705 elpa_qr parallel mpi3 scalapack - CP2K| has_no_shared_glibc libderiv_max_am1=6 libint_max_am=7 max_contr=4 mkl + CP2K| version string: CP2K version 7.1 + CP2K| source code revision number: git:e635599 + CP2K| cp2kflags: libint fftw3 libxc elpa parallel mpi3 scalapack xsmm spglib CP2K| is freely available from https://www.cp2k.org/ - CP2K| Program compiled at Tue May 7 00:08:04 CST 2019 - CP2K| Program compiled on tc6000 - CP2K| Program compiled for Linux-x86-64-intel - CP2K| Data directory path /public/source/cp2k-6.1.0/data - CP2K| Input file name cp2k.inp - + CP2K| Program compiled at Mon Mar 8 20:53:19 CST 2021 + CP2K| Program compiled on mgt01 + CP2K| Program compiled for local + CP2K| Data directory path /data/jyhu/basis/ + CP2K| Input file name input.inp + GLOBAL| Force Environment number 1 - GLOBAL| Basis set file name /public/source/cp2k-6.1.0/data//BASIS_MO - GLOBAL| Potential file name /public/source/cp2k-6.1.0/data//GTH_POTE + GLOBAL| Basis set file name /data/jyhu/basis/BASIS_MOLOPT + GLOBAL| Potential file name /data/jyhu/basis/GTH_POTENTIALS GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K - GLOBAL| Project name cp2k + GLOBAL| Project name DPGEN GLOBAL| Preferred FFT library FFTW3 - GLOBAL| Preferred diagonalization lib. SL + GLOBAL| Preferred diagonalization lib. ELPA GLOBAL| Run type MD GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F - GLOBAL| Global print level LOW - GLOBAL| Total number of message passing processes 24 + GLOBAL| Global print level MEDIUM + GLOBAL| MPI I/O enabled T + GLOBAL| Total number of message passing processes 72 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 - GLOBAL| CPU model name : Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz + GLOBAL| CPU model name Intel(R) Xeon(R) CPU E5-2680 v3 @ 2.50GHz + GLOBAL| CPUID 1002 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average - MEMORY| MemTotal 131449580 131449580 131449580 131449580 - MEMORY| MemFree 14125636 14125636 14125636 14125636 - MEMORY| Buffers 427256 427256 427256 427256 - MEMORY| Cached 113148472 113148472 113148472 113148472 - MEMORY| Slab 1079332 1079332 1079332 1079332 - MEMORY| SReclaimable 850496 850496 850496 850496 - MEMORY| MemLikelyFree 128551860 128551860 128551860 128551860 + MEMORY| MemTotal 65549312 65549312 65549312 65549312 + MEMORY| MemFree 62123524 62123524 62237356 62170714 + MEMORY| Buffers 0 0 0 0 + MEMORY| Cached 143160 106880 143160 128745 + MEMORY| Slab 202256 197660 202256 200340 + MEMORY| SReclaimable 47744 45796 47744 46941 + MEMORY| MemLikelyFree 62314428 62314428 62391520 62346401 + + + *** Fundamental physical constants (SI units) *** + *** Literature: B. J. Mohr and B. N. Taylor, + *** CODATA recommended values of the fundamental physical + *** constants: 2006, Web Version 5.1 + *** http://physics.nist.gov/constants + + Speed of light in vacuum [m/s] 2.99792458000000E+08 + Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 + Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 + Planck constant (h) [J*s] 6.62606896000000E-34 + Planck constant (h-bar) [J*s] 1.05457162825177E-34 + Elementary charge [C] 1.60217648700000E-19 + Electron mass [kg] 9.10938215000000E-31 + Electron g factor [ ] -2.00231930436220E+00 + Proton mass [kg] 1.67262163700000E-27 + Fine-structure constant 7.29735253760000E-03 + Rydberg constant [1/m] 1.09737315685270E+07 + Avogadro constant [1/mol] 6.02214179000000E+23 + Boltzmann constant [J/K] 1.38065040000000E-23 + Atomic mass unit [kg] 1.66053878200000E-27 + Bohr radius [m] 5.29177208590000E-11 + + *** Conversion factors *** + + [u] -> [a.u.] 1.82288848426455E+03 + [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 + [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 + [a.u.] -> [s] 2.41888432650478E-17 + [a.u.] -> [fs] 2.41888432650478E-02 + [a.u.] -> [J] 4.35974393937059E-18 + [a.u.] -> [N] 8.23872205491840E-08 + [a.u.] -> [K] 3.15774647902944E+05 + [a.u.] -> [kJ/mol] 2.62549961709828E+03 + [a.u.] -> [kcal/mol] 6.27509468713739E+02 + [a.u.] -> [Pa] 2.94210107994716E+13 + [a.u.] -> [bar] 2.94210107994716E+08 + [a.u.] -> [atm] 2.90362800883016E+08 + [a.u.] -> [eV] 2.72113838565563E+01 + [a.u.] -> [Hz] 6.57968392072181E+15 + [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 + [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 + + CELL_TOP| Volume [angstrom^3]: 5013.881 + CELL_TOP| Vector a [angstrom 10.451 0.000 0.000 |a| = 10.451 + CELL_TOP| Vector b [angstrom 0.000 12.068 0.000 |b| = 12.068 + CELL_TOP| Vector c [angstrom 0.000 0.000 39.754 |c| = 39.754 + CELL_TOP| Angle (b,c), alpha [degree]: 90.000 + CELL_TOP| Angle (a,c), beta [degree]: 90.000 + CELL_TOP| Angle (a,b), gamma [degree]: 90.000 + CELL_TOP| Numerically orthorhombic: YES + GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. + CELL| Volume [angstrom^3]: 5013.881 + CELL| Vector a [angstrom]: 10.451 0.000 0.000 |a| = 10.451 + CELL| Vector b [angstrom]: 0.000 12.068 0.000 |b| = 12.068 + CELL| Vector c [angstrom]: 0.000 0.000 39.754 |c| = 39.754 + CELL| Angle (b,c), alpha [degree]: 90.000 + CELL| Angle (a,c), beta [degree]: 90.000 + CELL| Angle (a,b), gamma [degree]: 90.000 + CELL| Numerically orthorhombic: YES + + CELL_REF| Volume [angstrom^3]: 5013.881 + CELL_REF| Vector a [angstrom 10.451 0.000 0.000 |a| = 10.451 + CELL_REF| Vector b [angstrom 0.000 12.068 0.000 |b| = 12.068 + CELL_REF| Vector c [angstrom 0.000 0.000 39.754 |c| = 39.754 + CELL_REF| Angle (b,c), alpha [degree]: 90.000 + CELL_REF| Angle (a,c), beta [degree]: 90.000 + CELL_REF| Angle (a,b), gamma [degree]: 90.000 + CELL_REF| Numerically orthorhombic: YES + ******************************************************************************* ******************************************************************************* ** ** @@ -76,29 +151,1274 @@ ** ** ** ... make the atoms dance ** ** ** - ** Copyright (C) by CP2K developers group (2000 - 2018) ** + ** Copyright (C) by CP2K developers group (2000 - 2019) ** ** ** ******************************************************************************* + DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS + DFT| Multiplicity 1 + DFT| Number of spin states 2 + DFT| Charge 0 + DFT| Self-interaction correction (SIC) NO + DFT| Cutoffs: density 1.000000E-10 + DFT| gradient 1.000000E-10 + DFT| tau 1.000000E-10 + DFT| cutoff_smoothing_range 0.000000E+00 + DFT| XC density smoothing NONE + DFT| XC derivatives PW + + DFT+U| Method MULLIKEN + DFT+U| Check atomic kind information for details + FUNCTIONAL| ROUTINE=NEW + FUNCTIONAL| PBE: + FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, + FUNCTIONAL| pp. 3865-3868, (1996){spin polarized} + vdW POTENTIAL| Pair Potential + vdW POTENTIAL| DFT-D3 (Version 3.1) + vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010) + vdW POTENTIAL| Zero Damping + vdW POTENTIAL| Cutoff Radius [Bohr]: 20.00 + vdW POTENTIAL| s6 Scaling Factor: 1.0000 + vdW POTENTIAL| sr6 Scaling Factor: 1.2170 + vdW POTENTIAL| s8 Scaling Factor: 0.7220 + vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05 + + QS| Method: GPW + QS| Density plane wave grid type NON-SPHERICAL FULLSPACE + QS| Number of grid levels: 5 + QS| Density cutoff [a.u.]: 400.0 + QS| Multi grid cutoff [a.u.]: 1) grid level 400.0 + QS| 2) grid level 133.3 + QS| 3) grid level 44.4 + QS| 4) grid level 14.8 + QS| 5) grid level 4.9 + QS| Grid level progression factor: 3.0 + QS| Relative density cutoff [a.u.]: 30.0 + QS| Consistent realspace mapping and integration + QS| Interaction thresholds: eps_pgf_orb: 3.2E-07 + QS| eps_filter_matrix: 0.0E+00 + QS| eps_core_charge: 1.0E-15 + QS| eps_rho_gspace: 1.0E-13 + QS| eps_rho_rspace: 1.0E-13 + QS| eps_gvg_rspace: 3.2E-07 + QS| eps_ppl: 1.0E-02 + QS| eps_ppnl: 3.2E-09 + + + ATOMIC KIND INFORMATION + + 1. Atomic kind: O Number of atoms: 199 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 5 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 14 + Number of spherical basis functions: 13 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 10.389228 0.396646 + 3.849621 0.208811 + 1.388401 -0.301641 + 0.496955 -0.274061 + 0.162492 -0.033677 + + 1 2 3s 10.389228 0.303673 + 3.849621 0.240943 + 1.388401 -0.313066 + 0.496955 -0.043055 + 0.162492 0.213991 + + 1 3 3px 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + 1 3 3py 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + 1 3 3pz 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + + 1 4 4px 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + 1 4 4py 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + 1 4 4pz 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + + 1 5 4dx2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + 1 5 4dxy 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dxz 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dy2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + 1 5 4dyz 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dz2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + + GTH Potential information for GTH-PBE-q6 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 8.360253 + Electronic configuration (s p d ...): 2 4 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.244554 -16.667215 2.487311 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.220956 18.337458 + 1 0.211332 + + 2. Atomic kind: Co Number of atoms: 32 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 8 + Number of primitive Cartesian functions: 6 + Number of Cartesian basis functions: 31 + Number of spherical basis functions: 26 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 8.365268 1.064825 + 4.376458 0.104866 + 1.999998 -0.862858 + 0.834300 -0.262031 + 0.307482 -0.018089 + 0.095840 -0.010281 + + 1 2 3s 8.365268 0.314661 + 4.376458 0.067973 + 1.999998 -0.381507 + 0.834300 -0.269316 + 0.307482 0.083179 + 0.095840 0.115036 + + 1 3 4s 8.365268 -0.139380 + 4.376458 0.299832 + 1.999998 0.115427 + 0.834300 0.879401 + 0.307482 -0.824138 + 0.095840 0.204433 + + 1 4 3px 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + 1 4 3py 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + 1 4 3pz 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + + 1 5 4px 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + 1 5 4py 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + 1 5 4pz 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + + 1 6 4dx2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + 1 6 4dxy 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dxz 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dy2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + 1 6 4dyz 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dz2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + + 1 7 5dx2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + 1 7 5dxy 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dxz 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dy2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + 1 7 5dyz 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dz2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + + 1 8 5fx3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + 1 8 5fx2y 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fx2z 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fxy2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fxyz 8.365268 -2.354856 + 4.376458 -3.073258 + 1.999998 -2.005739 + 0.834300 -1.947383 + 0.307482 -0.255547 + 0.095840 0.011745 + 1 8 5fxz2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fy3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + 1 8 5fy2z 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fyz2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fz3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + + GTH Potential information for GTH-PBE-q17 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 3.967467 + Electronic configuration (s p d ...): 4 6 7 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.355000 4.828197 0.368143 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.276801 -0.584496 9.286293 + 9.286293 -11.988552 + 1 0.268158 -6.851953 5.680133 + 5.680133 -6.720824 + 2 0.222584 -12.333150 + + A DFT+U correction is applied to atoms of this atomic kind: + Angular quantum momentum number L: 2 + U(eff) = (U - J) value in [eV]: 3.600 + + 3. Atomic kind: Al Number of atoms: 32 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 8 + Number of primitive Cartesian functions: 6 + Number of Cartesian basis functions: 31 + Number of spherical basis functions: 26 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 8.365268 1.064825 + 4.376458 0.104866 + 1.999998 -0.862858 + 0.834300 -0.262031 + 0.307482 -0.018089 + 0.095840 -0.010281 + + 1 2 3s 8.365268 0.314661 + 4.376458 0.067973 + 1.999998 -0.381507 + 0.834300 -0.269316 + 0.307482 0.083179 + 0.095840 0.115036 + + 1 3 4s 8.365268 -0.139380 + 4.376458 0.299832 + 1.999998 0.115427 + 0.834300 0.879401 + 0.307482 -0.824138 + 0.095840 0.204433 + + 1 4 3px 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + 1 4 3py 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + 1 4 3pz 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + + 1 5 4px 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + 1 5 4py 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + 1 5 4pz 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + + 1 6 4dx2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + 1 6 4dxy 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dxz 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dy2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + 1 6 4dyz 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dz2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + + 1 7 5dx2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + 1 7 5dxy 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dxz 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dy2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + 1 7 5dyz 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dz2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + + 1 8 5fx3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + 1 8 5fx2y 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fx2z 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fxy2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fxyz 8.365268 -2.354856 + 4.376458 -3.073258 + 1.999998 -2.005739 + 0.834300 -1.947383 + 0.307482 -0.255547 + 0.095840 0.011745 + 1 8 5fxz2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fy3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + 1 8 5fy2z 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fyz2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fz3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + + GTH Potential information for GTH-PBE-q17 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 3.967467 + Electronic configuration (s p d ...): 4 6 7 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.355000 4.828197 0.368143 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.276801 -0.584496 9.286293 + 9.286293 -11.988552 + 1 0.268158 -6.851953 5.680133 + 5.680133 -6.720824 + 2 0.222584 -12.333150 + + A DFT+U correction is applied to atoms of this atomic kind: + Angular quantum momentum number L: 2 + U(eff) = (U - J) value in [eV]: 3.600 + + 4. Atomic kind: H Number of atoms: 270 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 3 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 5 + Number of spherical basis functions: 5 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 10.068468 -0.133023 + 2.680223 -0.177618 + 0.791502 -0.258419 + 0.239116 -0.107525 + 0.082193 -0.014019 + + 1 2 3s 10.068468 0.344673 + 2.680223 1.819821 + 0.791502 -0.999069 + 0.239116 0.017430 + 0.082193 0.082660 + + 1 3 3px 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + 1 3 3py 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + 1 3 3pz 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + + GTH Potential information for GTH-PBE-q1 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 12.500000 + Electronic configuration (s p d ...): 1 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.200000 -4.178900 0.724463 + + + MOLECULE KIND INFORMATION + + + All atoms are their own molecule, skipping detailed information + TOTAL NUMBERS AND MAXIMUM NUMBERS - Total number of - Atomic kinds: 3 - - Atoms: 132 - - Shell sets: 132 - - Shells: 644 - - Primitive Cartesian functions: 708 - - Cartesian basis functions: 2112 - - Spherical basis functions: 1844 + Total number of - Atomic kinds: 4 + - Atoms: 533 + - Shell sets: 533 + - Shells: 2317 + - Primitive Cartesian functions: 2729 + - Cartesian basis functions: 6120 + - Spherical basis functions: 5601 Maximum angular momentum of- Orbital basis functions: 3 - Local part of the GTH pseudopotential: 2 - - Non-local part of the GTH pseudopotential: 4 + - Non-local part of the GTH pseudopotential: 3 + + + MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom + + Atom Kind Element X Y Z Z(eff) Mass + + 1 1 O 8 9.752513 3.555121 9.902300 6.00 15.9994 + 2 1 O 8 7.129771 11.013863 9.880623 6.00 15.9994 + 3 1 O 8 7.113007 7.898882 9.778825 6.00 15.9994 + 4 1 O 8 9.945808 6.454564 10.164236 6.00 15.9994 + 5 1 O 8 4.482232 9.531518 9.905649 6.00 15.9994 + 6 1 O 8 1.868471 10.940976 9.879891 6.00 15.9994 + 7 1 O 8 1.984706 7.826417 9.905896 6.00 15.9994 + 8 1 O 8 4.629804 6.536617 9.954210 6.00 15.9994 + 9 1 O 8 7.188777 5.070185 9.893972 6.00 15.9994 + 10 1 O 8 7.198565 1.984055 10.006659 6.00 15.9994 + 11 1 O 8 9.663944 0.448325 9.955313 6.00 15.9994 + 12 1 O 8 4.742653 3.457729 10.113170 6.00 15.9994 + 13 1 O 8 2.156431 4.821499 9.909894 6.00 15.9994 + 14 1 O 8 1.895249 2.002091 9.913526 6.00 15.9994 + 15 1 O 8 4.517438 0.482944 9.867376 6.00 15.9994 + 16 1 O 8 9.659512 9.520127 10.083832 6.00 15.9994 + 17 2 Co 27 2.830458 9.407841 8.866285 17.00 58.9332 + 18 2 Co 27 0.190763 10.994073 8.880025 17.00 58.9332 + 19 2 Co 27 2.859923 6.419636 8.706992 17.00 58.9332 + 20 2 Co 27 2.766637 3.366203 8.780844 17.00 58.9332 + 21 2 Co 27 8.026923 9.481405 8.691903 17.00 58.9332 + 22 2 Co 27 5.449388 8.028998 8.736114 17.00 58.9332 + 23 2 Co 27 5.364389 10.920103 8.767964 17.00 58.9332 + 24 2 Co 27 0.102824 2.021182 8.881447 17.00 58.9332 + 25 2 Co 27 0.249862 5.002307 8.779921 17.00 58.9332 + 26 2 Co 27 8.000794 0.468650 8.791291 17.00 58.9332 + 27 2 Co 27 5.441781 1.995163 8.877519 17.00 58.9332 + 28 2 Co 27 8.010461 3.438855 8.947085 17.00 58.9332 + 29 2 Co 27 8.068178 6.464077 8.703060 17.00 58.9332 + 30 2 Co 27 2.844411 0.397473 8.856628 17.00 58.9332 + 31 2 Co 27 5.434619 4.900477 8.843612 17.00 58.9332 + 32 2 Co 27 0.183816 7.994346 8.926649 17.00 58.9332 + 33 1 O 8 6.358050 6.371094 7.445432 6.00 15.9994 + 34 1 O 8 8.917737 10.984982 7.622369 6.00 15.9994 + 35 1 O 8 6.223883 3.470780 7.699280 6.00 15.9994 + 36 1 O 8 8.975698 7.877117 7.632357 6.00 15.9994 + 37 1 O 8 9.007499 4.935045 7.621765 6.00 15.9994 + 38 1 O 8 8.799413 1.951185 7.537472 6.00 15.9994 + 39 1 O 8 6.378835 9.463481 7.431726 6.00 15.9994 + 40 1 O 8 1.100041 6.502877 7.540446 6.00 15.9994 + 41 1 O 8 1.096272 3.523590 7.595779 6.00 15.9994 + 42 1 O 8 3.715228 7.989363 7.453834 6.00 15.9994 + 43 1 O 8 3.666255 11.004588 7.516340 6.00 15.9994 + 44 1 O 8 1.040773 0.432521 7.664354 6.00 15.9994 + 45 1 O 8 6.275555 0.456749 7.577145 6.00 15.9994 + 46 1 O 8 3.681956 1.905012 7.552532 6.00 15.9994 + 47 1 O 8 3.637028 4.946563 7.501552 6.00 15.9994 + 48 1 O 8 1.181846 9.424862 7.638848 6.00 15.9994 + 49 3 Co 27 7.085352 11.069370 6.205121 17.00 58.9332 + 50 3 Co 27 9.766174 9.480773 6.303349 17.00 58.9332 + 51 3 Co 27 9.900752 6.346651 6.353069 17.00 58.9332 + 52 3 Co 27 4.594356 3.624476 6.383232 17.00 58.9332 + 53 3 Co 27 1.912244 4.899560 6.224401 17.00 58.9332 + 54 3 Co 27 1.924720 2.065375 6.292081 17.00 58.9332 + 55 3 Co 27 1.912260 10.998893 6.457560 17.00 58.9332 + 56 3 Co 27 1.853139 8.033379 6.289036 17.00 58.9332 + 57 3 Co 27 4.591078 6.522927 6.306542 17.00 58.9332 + 58 3 Co 27 4.427067 9.459233 6.305142 17.00 58.9332 + 59 3 Co 27 7.207828 7.920233 6.369405 17.00 58.9332 + 60 3 Co 27 7.287864 4.916069 6.365053 17.00 58.9332 + 61 3 Co 27 9.869134 0.408220 6.369319 17.00 58.9332 + 62 3 Co 27 7.098473 1.808167 6.290853 17.00 58.9332 + 63 3 Co 27 9.814851 3.389083 6.399063 17.00 58.9332 + 64 3 Co 27 4.523728 0.486550 6.369953 17.00 58.9332 + 65 1 O 8 5.436649 8.075802 5.152425 6.00 15.9994 + 66 1 O 8 0.234663 7.953945 5.031055 6.00 15.9994 + 67 1 O 8 8.162888 6.472736 5.116749 6.00 15.9994 + 68 1 O 8 5.314571 11.035811 5.105144 6.00 15.9994 + 69 1 O 8 2.840139 6.479811 5.077977 6.00 15.9994 + 70 1 O 8 8.094213 3.345878 5.175921 6.00 15.9994 + 71 1 O 8 8.199175 9.466412 5.112380 6.00 15.9994 + 72 1 O 8 0.255856 1.919080 5.136594 6.00 15.9994 + 73 1 O 8 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8 9.713045 9.552497 2.577799 6.00 15.9994 + 112 1 O 8 7.156005 8.039750 2.608867 6.00 15.9994 + 113 3 Co 27 0.255817 5.026042 1.408190 17.00 58.9332 + 114 3 Co 27 7.776630 9.537895 1.317902 17.00 58.9332 + 115 3 Co 27 2.690040 0.532966 1.230047 17.00 58.9332 + 116 3 Co 27 5.309619 11.138587 1.158169 17.00 58.9332 + 117 3 Co 27 5.437014 5.076598 1.396555 17.00 58.9332 + 118 3 Co 27 5.352378 7.876331 1.515053 17.00 58.9332 + 119 3 Co 27 2.800510 6.698356 1.314458 17.00 58.9332 + 120 3 Co 27 10.410266 11.095949 1.283216 17.00 58.9332 + 121 3 Co 27 0.092783 7.952972 1.390827 17.00 58.9332 + 122 3 Co 27 7.939045 0.318303 1.393724 17.00 58.9332 + 123 3 Co 27 5.467583 1.986666 1.152845 17.00 58.9332 + 124 3 Co 27 2.681853 9.639687 1.331233 17.00 58.9332 + 125 3 Co 27 2.973045 3.645448 1.220528 17.00 58.9332 + 126 3 Co 27 0.240212 1.917239 1.408042 17.00 58.9332 + 127 3 Co 27 7.950391 6.485780 1.482570 17.00 58.9332 + 128 3 Co 27 8.025404 3.448414 1.405263 17.00 58.9332 + 129 1 O 8 3.773738 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9.731014 28.398066 6.00 15.9994 + 301 4 H 1 7.178526 9.413349 29.340539 1.00 1.0079 + 302 4 H 1 8.423080 9.396376 28.226874 1.00 1.0079 + 303 1 O 8 1.507284 10.895235 30.630049 6.00 15.9994 + 304 4 H 1 1.238942 11.345613 29.862964 1.00 1.0079 + 305 4 H 1 0.806111 10.168388 30.760054 1.00 1.0079 + 306 1 O 8 3.962729 4.590484 18.999413 6.00 15.9994 + 307 4 H 1 4.620459 5.153936 19.442822 1.00 1.0079 + 308 4 H 1 3.891356 3.693616 19.325216 1.00 1.0079 + 309 1 O 8 6.072028 1.957337 27.585675 6.00 15.9994 + 310 4 H 1 5.356165 1.647078 26.941394 1.00 1.0079 + 311 4 H 1 5.869266 2.866936 27.808554 1.00 1.0079 + 312 1 O 8 3.613801 8.858028 33.668557 6.00 15.9994 + 313 4 H 1 3.943272 9.678563 33.195669 1.00 1.0079 + 314 4 H 1 4.119043 8.856305 34.580064 1.00 1.0079 + 315 1 O 8 6.052822 5.384110 30.824756 6.00 15.9994 + 316 4 H 1 5.988979 5.828544 31.769878 1.00 1.0079 + 317 4 H 1 6.999264 5.504199 30.452393 1.00 1.0079 + 318 1 O 8 10.443871 1.192290 16.846561 6.00 15.9994 + 319 4 H 1 9.925381 0.798190 17.644054 1.00 1.0079 + 320 4 H 1 0.371219 0.417644 16.326660 1.00 1.0079 + 321 1 O 8 3.700722 11.560493 32.813556 6.00 15.9994 + 322 4 H 1 3.229982 11.598757 31.944793 1.00 1.0079 + 323 4 H 1 4.685167 11.807843 32.620731 1.00 1.0079 + 324 1 O 8 3.635280 5.450252 26.494021 6.00 15.9994 + 325 4 H 1 3.905168 5.419573 25.537256 1.00 1.0079 + 326 4 H 1 2.821573 4.937753 26.656113 1.00 1.0079 + 327 1 O 8 1.496478 5.310698 19.184125 6.00 15.9994 + 328 4 H 1 2.580404 5.123175 19.151898 1.00 1.0079 + 329 4 H 1 1.245732 5.657940 18.315967 1.00 1.0079 + 330 1 O 8 8.481087 6.128356 36.876893 6.00 15.9994 + 331 4 H 1 9.465336 6.129937 36.932129 1.00 1.0079 + 332 4 H 1 8.258442 7.017053 37.242580 1.00 1.0079 + 333 1 O 8 3.117901 0.472671 21.644251 6.00 15.9994 + 334 4 H 1 2.249041 0.231644 21.872026 1.00 1.0079 + 335 4 H 1 3.515022 1.113353 22.288259 1.00 1.0079 + 336 1 O 8 3.004797 6.175302 32.742288 6.00 15.9994 + 337 4 H 1 3.587623 6.920906 32.930034 1.00 1.0079 + 338 4 H 1 2.090792 6.464105 32.770585 1.00 1.0079 + 339 1 O 8 6.162416 3.121518 12.409847 6.00 15.9994 + 340 4 H 1 6.204010 2.198835 12.699093 1.00 1.0079 + 341 4 H 1 5.767198 3.116490 11.522001 1.00 1.0079 + 342 1 O 8 2.489627 4.993593 12.837510 6.00 15.9994 + 343 4 H 1 1.562758 5.296210 13.036735 1.00 1.0079 + 344 4 H 1 2.936182 5.834307 12.990073 1.00 1.0079 + 345 1 O 8 6.343266 2.477236 37.323472 6.00 15.9994 + 346 4 H 1 6.669345 1.784346 37.845134 1.00 1.0079 + 347 4 H 1 6.786928 2.351756 36.442864 1.00 1.0079 + 348 1 O 8 5.110519 9.825480 12.671625 6.00 15.9994 + 349 4 H 1 4.869513 10.745402 12.928206 1.00 1.0079 + 350 4 H 1 6.066531 9.728589 12.849654 1.00 1.0079 + 351 1 O 8 6.417948 8.590588 26.192455 6.00 15.9994 + 352 4 H 1 6.458685 9.076400 27.025288 1.00 1.0079 + 353 4 H 1 5.810284 9.109867 25.594688 1.00 1.0079 + 354 1 O 8 2.972130 2.604602 13.874834 6.00 15.9994 + 355 4 H 1 2.944036 3.521334 13.486845 1.00 1.0079 + 356 4 H 1 2.389206 2.609637 14.676567 1.00 1.0079 + 357 1 O 8 8.774844 7.317936 12.236099 6.00 15.9994 + 358 4 H 1 7.904449 6.925424 12.466335 1.00 1.0079 + 359 4 H 1 9.004146 6.988352 11.274578 1.00 1.0079 + 360 1 O 8 6.110702 9.172899 30.691693 6.00 15.9994 + 361 4 H 1 5.891644 8.224639 30.824854 1.00 1.0079 + 362 4 H 1 6.622242 9.517325 31.565123 1.00 1.0079 + 363 1 O 8 10.285696 9.079519 30.572450 6.00 15.9994 + 364 4 H 1 10.355321 8.493819 31.308949 1.00 1.0079 + 365 4 H 1 0.002854 8.492395 29.768364 1.00 1.0079 + 366 1 O 8 4.705757 10.421084 24.797573 6.00 15.9994 + 367 4 H 1 3.968679 9.943932 24.307585 1.00 1.0079 + 368 4 H 1 5.364057 10.662739 24.190544 1.00 1.0079 + 369 1 O 8 7.785858 2.547942 19.710666 6.00 15.9994 + 370 4 H 1 8.652170 3.039327 19.844186 1.00 1.0079 + 371 4 H 1 7.587017 2.188731 20.651315 1.00 1.0079 + 372 1 O 8 5.940880 4.786772 14.443802 6.00 15.9994 + 373 4 H 1 5.966662 4.034842 13.762376 1.00 1.0079 + 374 4 H 1 5.130140 4.606683 15.018348 1.00 1.0079 + 375 1 O 8 0.728012 0.492039 32.798571 6.00 15.9994 + 376 4 H 1 0.917297 12.003567 31.984981 1.00 1.0079 + 377 4 H 1 10.214653 0.413465 32.959580 1.00 1.0079 + 378 1 O 8 5.261860 6.642066 20.236245 6.00 15.9994 + 379 4 H 1 5.470020 7.345535 19.516409 1.00 1.0079 + 380 4 H 1 6.129994 6.376796 20.683073 1.00 1.0079 + 381 1 O 8 0.500968 7.247750 32.779719 6.00 15.9994 + 382 4 H 1 10.301141 6.460838 32.562477 1.00 1.0079 + 383 4 H 1 0.124124 7.769717 33.488436 1.00 1.0079 + 384 1 O 8 3.341547 1.857383 19.430564 6.00 15.9994 + 385 4 H 1 3.680098 1.312630 18.693277 1.00 1.0079 + 386 4 H 1 3.225330 1.278139 20.251406 1.00 1.0079 + 387 1 O 8 7.267814 10.897131 23.740881 6.00 15.9994 + 388 4 H 1 8.118791 10.461060 24.190991 1.00 1.0079 + 389 4 H 1 7.490252 11.792569 23.367953 1.00 1.0079 + 390 1 O 8 9.949925 0.070170 29.034529 6.00 15.9994 + 391 4 H 1 9.551364 11.550225 29.680420 1.00 1.0079 + 392 4 H 1 9.994630 11.576687 28.205707 1.00 1.0079 + 393 1 O 8 8.317536 2.052076 15.389195 6.00 15.9994 + 394 4 H 1 7.706068 2.455691 15.941417 1.00 1.0079 + 395 4 H 1 9.002906 1.637833 15.957885 1.00 1.0079 + 396 1 O 8 5.791698 4.601011 28.014572 6.00 15.9994 + 397 4 H 1 5.643494 4.952632 28.895714 1.00 1.0079 + 398 4 H 1 5.169467 5.078390 27.374246 1.00 1.0079 + 399 1 O 8 4.587471 2.189969 22.938546 6.00 15.9994 + 400 4 H 1 4.536277 1.898857 23.929592 1.00 1.0079 + 401 4 H 1 4.409975 3.109256 22.930272 1.00 1.0079 + 402 1 O 8 10.435270 5.637375 13.543322 6.00 15.9994 + 403 4 H 1 10.093447 6.373796 12.988040 1.00 1.0079 + 404 4 H 1 9.854632 4.844531 13.292158 1.00 1.0079 + 405 1 O 8 2.974230 3.603380 30.382654 6.00 15.9994 + 406 4 H 1 2.900426 2.990949 29.582535 1.00 1.0079 + 407 4 H 1 3.829017 3.434854 30.754501 1.00 1.0079 + 408 1 O 8 10.339802 8.003104 23.879296 6.00 15.9994 + 409 4 H 1 0.107138 7.358204 24.670242 1.00 1.0079 + 410 4 H 1 0.763960 8.538456 23.814724 1.00 1.0079 + 411 1 O 8 1.424763 3.675633 35.049001 6.00 15.9994 + 412 4 H 1 1.454532 3.535897 34.115686 1.00 1.0079 + 413 4 H 1 1.908337 2.930855 35.471638 1.00 1.0079 + 414 1 O 8 1.546683 2.003462 24.904735 6.00 15.9994 + 415 4 H 1 1.611176 2.316872 23.973398 1.00 1.0079 + 416 4 H 1 0.918342 1.237642 24.998299 1.00 1.0079 + 417 1 O 8 2.963661 7.212971 15.982916 6.00 15.9994 + 418 4 H 1 3.045129 7.182019 15.029498 1.00 1.0079 + 419 4 H 1 3.035284 6.297476 16.391765 1.00 1.0079 + 420 1 O 8 4.269100 0.954755 25.554124 6.00 15.9994 + 421 4 H 1 3.341094 1.129705 25.632747 1.00 1.0079 + 422 4 H 1 4.391703 12.009076 25.413484 1.00 1.0079 + 423 1 O 8 4.159313 5.063489 35.030602 6.00 15.9994 + 424 4 H 1 4.725827 4.233352 34.782771 1.00 1.0079 + 425 4 H 1 3.530069 5.281086 34.274300 1.00 1.0079 + 426 1 O 8 5.952543 6.477221 33.307827 6.00 15.9994 + 427 4 H 1 5.302509 6.185787 33.996074 1.00 1.0079 + 428 4 H 1 6.112064 7.466800 33.539292 1.00 1.0079 + 429 1 O 8 4.752603 9.262692 36.137569 6.00 15.9994 + 430 4 H 1 5.512885 9.890036 35.985731 1.00 1.0079 + 431 4 H 1 4.995118 8.370925 36.623075 1.00 1.0079 + 432 1 O 8 0.432356 6.965004 28.799864 6.00 15.9994 + 433 4 H 1 1.359010 6.627389 29.001776 1.00 1.0079 + 434 4 H 1 0.190080 6.980330 27.828269 1.00 1.0079 + 435 1 O 8 9.257994 9.046828 34.690513 6.00 15.9994 + 436 4 H 1 10.096353 9.529697 34.633689 1.00 1.0079 + 437 4 H 1 9.071933 8.962659 35.676282 1.00 1.0079 + 438 1 O 8 4.078865 10.677670 18.532572 6.00 15.9994 + 439 4 H 1 4.055176 10.458059 19.518304 1.00 1.0079 + 440 4 H 1 3.313937 10.085185 18.272701 1.00 1.0079 + 441 1 O 8 9.455608 3.151813 28.628020 6.00 15.9994 + 442 4 H 1 9.301267 2.296271 28.994099 1.00 1.0079 + 443 4 H 1 9.114134 3.845831 29.181721 1.00 1.0079 + 444 1 O 8 7.397676 2.402549 34.810252 6.00 15.9994 + 445 4 H 1 7.898447 1.875341 34.107310 1.00 1.0079 + 446 4 H 1 7.562767 3.432087 34.720388 1.00 1.0079 + 447 1 O 8 5.548996 2.877635 31.439801 6.00 15.9994 + 448 4 H 1 6.022245 3.746928 31.262969 1.00 1.0079 + 449 4 H 1 5.126614 3.024856 32.320435 1.00 1.0079 + 450 1 O 8 4.422928 0.709425 16.728289 6.00 15.9994 + 451 4 H 1 3.977394 0.719191 15.894193 1.00 1.0079 + 452 4 H 1 4.070063 11.985623 17.175846 1.00 1.0079 + 453 1 O 8 2.842096 1.861586 28.245283 6.00 15.9994 + 454 4 H 1 3.090615 0.929859 28.538596 1.00 1.0079 + 455 4 H 1 1.864313 1.881800 28.174473 1.00 1.0079 + 456 1 O 8 0.200752 3.158866 19.865859 6.00 15.9994 + 457 4 H 1 0.650200 4.042722 19.628234 1.00 1.0079 + 458 4 H 1 0.771487 2.377519 19.672341 1.00 1.0079 + 459 1 O 8 0.922849 3.026555 32.323935 6.00 15.9994 + 460 4 H 1 1.342221 3.536670 31.646405 1.00 1.0079 + 461 4 H 1 1.153950 2.045384 32.358962 1.00 1.0079 + 462 1 O 8 1.880439 11.635543 37.314996 6.00 15.9994 + 463 4 H 1 1.921030 10.635156 37.085757 1.00 1.0079 + 464 4 H 1 1.901533 11.565099 38.353271 1.00 1.0079 + 465 1 O 8 6.277522 0.246916 31.634655 6.00 15.9994 + 466 4 H 1 6.048936 1.194573 31.647562 1.00 1.0079 + 467 4 H 1 6.003611 11.991330 30.701786 1.00 1.0079 + 468 1 O 8 4.473645 5.271346 23.963657 6.00 15.9994 + 469 4 H 1 4.180777 5.909717 23.304944 1.00 1.0079 + 470 4 H 1 5.476494 5.169073 23.837814 1.00 1.0079 + 471 1 O 8 3.054239 8.023530 13.183540 6.00 15.9994 + 472 4 H 1 2.449774 8.837710 13.185759 1.00 1.0079 + 473 4 H 1 3.937343 8.477824 12.994010 1.00 1.0079 + 474 1 O 8 7.904707 5.004187 16.530811 6.00 15.9994 + 475 4 H 1 7.397979 5.125864 15.732283 1.00 1.0079 + 476 4 H 1 7.311007 4.327139 16.898419 1.00 1.0079 + 477 1 O 8 8.810652 0.301280 18.904595 6.00 15.9994 + 478 4 H 1 8.430991 1.185594 19.150754 1.00 1.0079 + 479 4 H 1 8.183945 11.930022 18.297596 1.00 1.0079 + 480 1 O 8 3.794352 12.067141 13.101938 6.00 15.9994 + 481 4 H 1 2.876942 11.779483 12.811436 1.00 1.0079 + 482 4 H 1 3.643691 0.993447 13.106968 1.00 1.0079 + 483 1 O 8 2.775344 6.200839 29.878984 6.00 15.9994 + 484 4 H 1 2.842124 5.195398 29.888161 1.00 1.0079 + 485 4 H 1 2.812648 6.285635 30.879690 1.00 1.0079 + 486 1 O 8 2.096574 9.577679 24.193775 6.00 15.9994 + 487 4 H 1 2.281008 9.897989 25.153040 1.00 1.0079 + 488 4 H 1 1.569526 10.229846 23.622722 1.00 1.0079 + 489 1 O 8 5.485146 8.265323 18.300217 6.00 15.9994 + 490 4 H 1 5.262059 9.273145 18.440871 1.00 1.0079 + 491 4 H 1 4.784038 8.116881 17.551625 1.00 1.0079 + 492 1 O 8 0.271184 5.487399 16.250032 6.00 15.9994 + 493 4 H 1 0.118152 5.824600 15.350422 1.00 1.0079 + 494 4 H 1 9.786504 5.180863 16.479166 1.00 1.0079 + 495 1 O 8 1.720968 3.155884 22.359258 6.00 15.9994 + 496 4 H 1 1.175012 2.945338 21.557460 1.00 1.0079 + 497 4 H 1 1.091080 3.566638 23.016743 1.00 1.0079 + 498 1 O 8 0.840274 10.770418 15.850573 6.00 15.9994 + 499 4 H 1 1.342254 10.148755 16.489008 1.00 1.0079 + 500 4 H 1 1.146509 10.633297 14.949876 1.00 1.0079 + 501 1 O 8 3.641624 11.353021 28.684632 6.00 15.9994 + 502 4 H 1 4.641987 11.526385 28.762183 1.00 1.0079 + 503 4 H 1 3.332679 10.973810 29.535964 1.00 1.0079 + 504 1 O 8 6.928130 9.143221 33.335195 6.00 15.9994 + 505 4 H 1 7.871785 9.400804 33.671917 1.00 1.0079 + 506 4 H 1 6.400797 9.809299 33.793064 1.00 1.0079 + 507 1 O 8 8.779903 9.568938 15.705782 6.00 15.9994 + 508 4 H 1 8.690544 8.724353 16.192242 1.00 1.0079 + 509 4 H 1 9.772013 9.870341 15.732835 1.00 1.0079 + 510 1 O 8 6.122017 6.580885 12.427885 6.00 15.9994 + 511 4 H 1 5.876818 5.915647 13.154553 1.00 1.0079 + 512 4 H 1 5.673635 6.409843 11.570283 1.00 1.0079 + 513 1 O 8 9.036580 3.199219 13.198595 6.00 15.9994 + 514 4 H 1 8.234271 3.237973 12.664669 1.00 1.0079 + 515 4 H 1 8.724391 2.714513 13.990686 1.00 1.0079 + 516 1 O 8 2.486441 9.780971 26.855745 6.00 15.9994 + 517 4 H 1 2.844836 10.564348 27.325553 1.00 1.0079 + 518 4 H 1 3.042196 9.013493 27.257870 1.00 1.0079 + 519 1 O 8 8.317128 0.343252 33.112956 6.00 15.9994 + 520 4 H 1 7.591120 0.370296 32.450768 1.00 1.0079 + 521 4 H 1 8.070928 11.799131 33.788341 1.00 1.0079 + 522 1 O 8 7.879706 5.156385 34.540402 6.00 15.9994 + 523 4 H 1 8.122897 5.693826 35.362426 1.00 1.0079 + 524 4 H 1 7.188219 5.800436 34.105919 1.00 1.0079 + 525 1 O 8 1.124631 10.035005 34.282131 6.00 15.9994 + 526 4 H 1 1.764667 9.456154 33.865779 1.00 1.0079 + 527 4 H 1 1.157519 10.852343 33.794579 1.00 1.0079 + 528 1 O 8 3.863641 7.830297 28.109672 6.00 15.9994 + 529 4 H 1 3.865776 7.264860 27.360534 1.00 1.0079 + 530 4 H 1 3.446488 7.310049 28.857455 1.00 1.0079 + 531 1 O 8 9.829152 0.903695 37.387710 6.00 15.9994 + 532 4 H 1 9.723953 1.832957 37.008017 1.00 1.0079 + 533 4 H 1 0.099597 0.484168 36.833135 1.00 1.0079 + + SCF PARAMETERS Density guess: RESTART -------------------------------------------------------- - max_scf: 500 + max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- @@ -108,64 +1428,185 @@ eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 - added MOs 500 500 - -------------------------------------------------------- - Mixing method: BROYDEN_MIXING - charge density mixing in g-space -------------------------------------------------------- - Smear method: FERMI_DIRAC - Electronic temperature [K]: 300.0 - Electronic temperature [a.u.]: 9.50E-04 - Accuracy threshold: 1.00E-10 - -------------------------------------------------------- - No outer SCF - + Outer loop SCF in use + No variables optimised in outer loop + eps_scf 1.00E-06 + max_scf 15 + No outer loop optimization + step_size 5.00E-01 + + PW_GRID| Information for grid number 1 + PW_GRID| Grid distributed over 72 processors + PW_GRID| Real space group dimensions 72 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 400.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -90 89 Points: 180 + PW_GRID| Bounds 2 -108 107 Points: 216 + PW_GRID| Bounds 3 -360 359 Points: 720 + PW_GRID| Volume element (a.u.^3) 0.1209E-02 Volume (a.u.^3) 33835.3435 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 388800.0 388800 388800 + PW_GRID| G-Rays 2160.0 2160 2160 + PW_GRID| Real Space Points 388800.0 466560 311040 + + PW_GRID| Information for grid number 2 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 72 processors + PW_GRID| Real space group dimensions 72 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 133.3 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -54 53 Points: 108 + PW_GRID| Bounds 2 -60 59 Points: 120 + PW_GRID| Bounds 3 -200 199 Points: 400 + PW_GRID| Volume element (a.u.^3) 0.6527E-02 Volume (a.u.^3) 33835.3435 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 72000.0 78948 58644 + PW_GRID| G-Rays 666.7 731 543 + PW_GRID| Real Space Points 72000.0 96000 48000 + + PW_GRID| Information for grid number 3 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 72 processors + PW_GRID| Real space group dimensions 6 12 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 44.4 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -30 29 Points: 60 + PW_GRID| Bounds 2 -36 35 Points: 72 + PW_GRID| Bounds 3 -112 112 Points: 225 + PW_GRID| Volume element (a.u.^3) 0.3481E-01 Volume (a.u.^3) 33835.3435 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 13500.0 14160 12780 + PW_GRID| G-Rays 225.0 236 213 + PW_GRID| Real Space Points 13500.0 13500 13500 + + PW_GRID| Information for grid number 4 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 72 processors + PW_GRID| Real space group dimensions 6 12 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 14.8 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -18 17 Points: 36 + PW_GRID| Bounds 2 -20 19 Points: 40 + PW_GRID| Bounds 3 -67 67 Points: 135 + PW_GRID| Volume element (a.u.^3) 0.1741 Volume (a.u.^3) 33835.3435 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 2700.0 2952 2340 + PW_GRID| G-Rays 75.0 82 65 + PW_GRID| Real Space Points 2700.0 3240 2430 + + PW_GRID| Information for grid number 5 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 72 processors + PW_GRID| Real space group dimensions 6 12 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 4.9 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -10 9 Points: 20 + PW_GRID| Bounds 2 -12 11 Points: 24 + PW_GRID| Bounds 3 -37 37 Points: 75 + PW_GRID| Volume element (a.u.^3) 0.9399 Volume (a.u.^3) 33835.3435 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 500.0 580 420 + PW_GRID| G-Rays 25.0 29 21 + PW_GRID| Real Space Points 500.0 600 450 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 1 + RS_GRID| Bounds 1 -90 89 Points: 180 + RS_GRID| Bounds 2 -108 107 Points: 216 + RS_GRID| Bounds 3 -360 359 Points: 720 + RS_GRID| Real space distribution over 4 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 30 + RS_GRID| Real space distribution over 18 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 30 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 114.0 114 114 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 100.0 100 100 + + RS_GRID| Information for grid number 2 + RS_GRID| Bounds 1 -54 53 Points: 108 + RS_GRID| Bounds 2 -60 59 Points: 120 + RS_GRID| Bounds 3 -200 199 Points: 400 + RS_GRID| Real space distribution over 4 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 31 + RS_GRID| Real space distribution over 18 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 31 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 92.0 92 92 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 84.2 85 84 + + RS_GRID| Information for grid number 3 + RS_GRID| Bounds 1 -30 29 Points: 60 + RS_GRID| Bounds 2 -36 35 Points: 72 + RS_GRID| Bounds 3 -112 112 Points: 225 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 4 + RS_GRID| Bounds 1 -18 17 Points: 36 + RS_GRID| Bounds 2 -20 19 Points: 40 + RS_GRID| Bounds 3 -67 67 Points: 135 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 5 + RS_GRID| Bounds 1 -10 9 Points: 20 + RS_GRID| Bounds 2 -12 11 Points: 24 + RS_GRID| Bounds 3 -37 37 Points: 75 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + MD| Molecular Dynamics Protocol - MD| Ensemble Type NVT - MD| Number of Time Steps 2 + MD| Ensemble Type REFTRAJ + MD| Number of Time Steps 20000 MD| Time Step [fs] 0.50 MD| Temperature [K] 300.00 MD| Temperature tolerance [K] 0.00 - MD| Constraints activated - MD| Tolerance for shake 0.1000E-05 MD| Print MD information every 1 step(s) MD| File type Print frequency[steps] File names - MD| Coordinates 1 cp2k-pos-1.xyz - MD| Velocities 1 cp2k-vel-1.xyz - MD| Energies 1 cp2k-1.ener - MD| Dump 20 cp2k-1.restart - + MD| Coordinates 1 DPGEN-pos-1.xyz + MD| Velocities 1 DPGEN-vel-1.xyz + MD| Energies 1 DPGEN-1.ener + MD| Dump 1 DPGEN-1.restart + ROT| Rotational Analysis Info ROT| Principal axes and moments of inertia in atomic units: ROT| 1 2 3 - ROT| EIGENVALUES 0.381434679E+09 0.447122074E+09 0.459917132E+09 - ROT| X 0.452286651 0.438333257 -0.776724366 - ROT| Y 0.378310829 0.694372806 0.612149756 - ROT| Z 0.807661874 -0.570710401 0.148229333 - ROT| Numer of Rotovibrational vectors: 6 + ROT| EIGENVALUES 0.994684603E+09 0.574686406E+10 0.588205523E+10 + ROT| X 0.014544806 -0.061939822 -0.997973901 + ROT| Y 0.010245939 0.998036310 -0.061794368 + ROT| Z 0.999841722 -0.009326392 0.015150876 + ROT| Number of Rotovibrational vectors: 6 Calculation of degrees of freedom - Number of atoms: 132 + Number of atoms: 533 Number of Intramolecular constraints: 0 Number of Intermolecular constraints: 0 Invariants(translation + rotations): 3 - Degrees of freedom: 393 + Degrees of freedom: 1596 Restraints Information Number of Intramolecular restraints: 0 Number of Intermolecular restraints: 0 - - THERMOSTAT| Thermostat Info for PARTICLES - THERMOSTAT| Type of thermostat Nose-Hoover-Chains - THERMOSTAT| Nose-Hoover-Chain length 3 - THERMOSTAT| Nose-Hoover-Chain time constant [ fs] 33.36 - THERMOSTAT| Order of Yoshida integrator 3 - THERMOSTAT| Number of multiple time steps 2 - THERMOSTAT| Initial Potential Energy 0.000000 - THERMOSTAT| Initial Kinetic Energy 0.000475 - THERMOSTAT| End of Thermostat Info for PARTICLES - ************************** Velocities initialization ************************** Initial Temperature 300.00 K COM velocity: 0.000000000000 -0.000000000000 -0.000000000000 @@ -174,861 +1615,64259 @@ Spin 1 - Number of electrons: 376 - Number of occupied orbitals: 376 - Number of molecular orbitals: 876 + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 Spin 2 - Number of electrons: 376 - Number of occupied orbitals: 376 - Number of molecular orbitals: 876 + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 - Number of orbital functions: 1844 - Number of independent orbital functions: 1844 + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 Extrapolation method: initial_guess + *** WARNING in qs_initial_guess.F:280 :: User requested to restart the *** + *** wavefunction from the file named: DPGEN-RESTART.wfn. This file does *** + *** not exist. Please check the existence of the file or change properly *** + *** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues *** + *** using ATOMIC GUESS. *** - SCF WAVEFUNCTION OPTIMIZATION - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - 1 NoMix/Diag. 0.10E+00 4.0 0.00000473 -2791.8631880279 -2.79E+03 - 2 Broy./Diag. 0.10E+00 5.5 0.00000176 -2791.8673978615 -4.21E-03 - 3 Broy./Diag. 0.10E+00 5.6 0.00000278 -2791.8673824629 1.54E-05 - 4 Broy./Diag. 0.10E+00 5.5 0.00000045 -2791.8673628826 1.96E-05 + Atomic guess: The first density matrix is obtained in terms of atomic orbitals + and electronic configurations assigned to each atomic kind - *** SCF run converged in 4 steps *** + Guess for atomic kind: O + Electronic structure + Total number of core electrons 2.00 + Total number of valence electrons 6.00 + Total number of electrons 8.00 + Multiplicity not specified + S [ 2.00] 2.00 + P 4.00 - Electronic density on regular grids: -751.9999998245 0.0000001755 - Core density on regular grids: 751.9999999308 -0.0000000692 - Total charge density on r-space grids: 0.0000001062 - Total charge density g-space grids: 0.0000001062 - Overlap energy of the core charge distribution: 0.00000127858088 - Self energy of the core charge distribution: -4333.05345429107729 - Core Hamiltonian energy: 1407.49397995580830 - Hartree energy: 624.30200292764744 - Exchange-correlation energy: -490.60572373272350 - Electronic entropic energy: -0.00416901691843 - Fermi energy: -0.00533043279024 + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.702811 -15.577904332270 + 2 0.612408 -15.588447180504 + 3 0.955344E-02 -15.655871208406 + 4 0.223754E-02 -15.655885053552 + 5 0.157183E-02 -15.655885461027 + 6 0.124953E-02 -15.655885607150 + 7 0.312011E-06 -15.655885858066 - Total energy: -2791.86736288261091 + Energy components [Hartree] Total Energy :: -15.655885858066 + Band Energy :: -2.983128125584 + Kinetic Energy :: 11.754765134683 + Potential Energy :: -27.410650992749 + Virial (-V/T) :: 2.331875684345 + Core Energy :: -26.153522949072 + XC Energy :: -3.157392363346 + Coulomb Energy :: 13.655029454351 + Total Pseudopotential Energy :: -37.943026860963 + Local Pseudopotential Energy :: -39.220419683052 + Nonlocal Pseudopotential Energy :: 1.277392822089 + Confinement :: 0.347387772086 - Integrated absolute spin density : 0.0000000000 - WARNING: S**2 computation does not yet treat fractional occupied orbitals + Orbital energies State L Occupation Energy[a.u.] Energy[eV] - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2791.867357036983321 + 1 0 2.000 -0.861522 -23.443215 + 1 1 4.000 -0.315021 -8.572154 - ATOMIC FORCES in [a.u.] - # Atom Kind Element X Y Z - 1 1 H -0.00022986 -0.00013577 -0.00049300 - 2 1 H 0.00004574 0.00001286 -0.00021297 - 3 1 H 0.00017833 0.00006201 -0.00019739 - 4 1 H 0.00009277 0.00001450 -0.00017004 - 5 1 H -0.00011411 0.00024873 -0.00016097 - 6 1 H 0.00032677 0.00015892 -0.00034887 - 7 1 H -0.00001396 -0.00032189 -0.00016679 - 8 1 H 0.00051501 0.00043671 -0.00048215 - 9 1 H -0.00050559 0.00003640 -0.00034967 - 10 1 H -0.00000820 0.00006898 -0.00008688 - 11 1 H 0.00024747 -0.00004379 -0.00035656 - 12 1 H 0.00000939 -0.00015928 -0.00035535 - 13 1 H 0.00025243 -0.00016696 -0.00029669 - 14 1 H 0.00025189 0.00021719 -0.00013519 - 15 1 H -0.00049917 0.00056415 -0.00030765 - 16 1 H -0.00006814 0.00000543 -0.00014073 - 17 1 H -0.00003630 0.00004326 0.00010699 - 18 1 H -0.00059591 0.00008771 -0.00019057 - 19 1 H 0.00008307 -0.00030089 -0.00049754 - 20 1 H -0.00031704 -0.00032945 0.00014050 - 21 1 H 0.00017859 -0.00013881 -0.00037607 - 22 1 H 0.00125447 -0.00068555 -0.00189666 - 23 1 H -0.00059716 -0.00010911 -0.00062913 - 24 1 H -0.00033447 -0.00001053 0.00016315 - 25 1 H 0.00134965 0.00074573 -0.00110083 - 26 1 H -0.00015874 -0.00023377 -0.00007275 - 27 1 H 0.00028330 0.00001068 0.00017396 - 28 1 H 0.00067342 0.00141108 0.00016600 - 29 1 H 0.00015297 -0.00010669 0.00022029 - 30 1 H 0.00033031 -0.00030660 -0.00024616 - 31 1 H -0.00057924 0.00017784 0.00003946 - 32 1 H -0.00134178 0.00338837 -0.00521905 - 33 1 H -0.00086135 0.00013421 0.00050741 - 34 1 H 0.00043448 0.00041063 -0.00011188 - 35 1 H -0.00017342 -0.00078558 0.00079126 - 36 1 H 0.00009936 -0.00025170 0.00063389 - 37 1 H -0.00276891 0.00154205 -0.00091328 - 38 1 H -0.00004718 -0.00215183 -0.00191570 - 39 1 H 0.00195565 -0.00071401 -0.00186039 - 40 1 H 0.00301162 0.00004608 0.00523141 - 41 1 H -0.00181602 0.00335717 -0.00019462 - 42 1 H -0.00108395 -0.00390451 -0.00072994 - 43 1 H -0.00455805 0.00233387 0.00081755 - 44 1 H -0.00059661 -0.00010012 0.00266729 - 45 1 H -0.00063848 -0.00268972 0.00298896 - 46 1 H 0.00481741 0.00519923 -0.01047650 - 47 1 H -0.00066110 -0.00654027 -0.00124201 - 48 1 H -0.00465129 -0.00064975 -0.01097880 - 49 1 H -0.00045417 0.00482931 0.00283734 - 50 1 H 0.01795602 0.00842007 -0.00822459 - 51 1 H -0.00055227 -0.00634994 0.00125942 - 52 1 H -0.01229946 -0.00205148 0.00419137 - 53 1 H -0.00427695 -0.00823037 0.00520798 - 54 1 H 0.00758709 0.01008084 0.00423419 - 55 1 H -0.00656272 0.01162474 -0.01537368 - 56 1 H -0.00032438 -0.02057775 -0.00753751 - 57 2 O -0.00076334 0.00084962 0.00234418 - 58 2 O -0.00154238 0.00037972 0.00044361 - 59 2 O -0.00029387 -0.00050448 -0.00529572 - 60 2 O -0.00000652 0.00135884 -0.00050225 - 61 2 O 0.00102792 0.00012922 0.00503096 - 62 2 O -0.00035026 -0.00076088 0.00409273 - 63 2 O -0.00081690 0.00027615 0.00462918 - 64 2 O 0.00057463 -0.00045688 0.00466151 - 65 2 O -0.00009951 -0.00038935 0.00367089 - 66 2 O 0.00087082 0.00052849 -0.00183506 - 67 2 O -0.00017490 -0.00007043 -0.00462987 - 68 2 O 0.00198328 0.00009674 0.00053201 - 69 2 O 0.00119937 0.00020623 -0.00678448 - 70 2 O 0.00015640 -0.00172215 0.00201285 - 71 2 O -0.00196795 -0.00134482 0.00435407 - 72 2 O 0.00015426 -0.00230905 -0.00192880 - 73 2 O 0.00129758 -0.00117969 0.00137391 - 74 2 O -0.00098835 -0.00032197 0.00411925 - 75 2 O 0.00083408 0.00654717 -0.00141020 - 76 2 O 0.00189940 0.00572146 -0.00288006 - 77 2 O 0.00117347 -0.00837967 0.02230425 - 78 2 O 0.00407062 -0.00166907 -0.00429214 - 79 2 O -0.00029109 0.00358448 -0.00765050 - 80 2 O 0.00389290 -0.01748412 0.01615020 - 81 2 O -0.01515586 -0.00651340 0.00462606 - 82 2 O 0.00704074 0.02325146 0.00801056 - 83 2 O 0.00564534 -0.00125716 -0.00741703 - 84 2 O -0.00215229 0.00210252 -0.00067511 - 85 3 Cu 0.00018081 -0.00002625 -0.00004173 - 86 3 Cu 0.00002598 0.00008208 -0.00242849 - 87 3 Cu -0.00007526 0.00009648 -0.00142154 - 88 3 Cu -0.00000872 -0.00009519 0.00026886 - 89 3 Cu 0.00007205 -0.00008748 -0.00205778 - 90 3 Cu -0.00003253 -0.00009703 -0.00165078 - 91 3 Cu -0.00002554 -0.00015342 -0.00194239 - 92 3 Cu -0.00019180 0.00007334 -0.00098987 - 93 3 Cu 0.00001348 -0.00003689 -0.00167315 - 94 3 Cu 0.00011457 0.00020464 -0.00132377 - 95 3 Cu -0.00023804 -0.00000172 -0.00022774 - 96 3 Cu 0.00017614 -0.00001293 -0.00152236 - 97 3 Cu -0.00008182 0.00002499 -0.00106650 - 98 3 Cu 0.00009170 -0.00034197 -0.00164677 - 99 3 Cu -0.00017686 -0.00010567 -0.00210110 - 100 3 Cu -0.00001625 -0.00016813 -0.00160101 - 101 3 Cu -0.00048755 0.00084880 0.00298924 - 102 3 Cu 0.00111423 0.00115977 0.00225361 - 103 3 Cu -0.00135350 0.00240795 0.00323730 - 104 3 Cu 0.00039599 0.00181105 0.00310311 - 105 3 Cu 0.00156694 0.00103959 0.00447175 - 106 3 Cu 0.00100602 -0.00007888 0.00564324 - 107 3 Cu 0.00038440 -0.00060038 0.00266400 - 108 3 Cu -0.00026513 0.00083471 0.00304344 - 109 3 Cu 0.00249728 -0.00118908 0.00737516 - 110 3 Cu -0.00095036 0.00120971 0.00484766 - 111 3 Cu 0.00085824 0.00237740 0.00405029 - 112 3 Cu -0.00027653 -0.00008114 0.00288706 - 113 3 Cu 0.00052739 -0.00038939 0.00492108 - 114 3 Cu -0.00059129 -0.00016575 0.00521348 - 115 3 Cu -0.00019214 0.00068018 0.00244886 - 116 3 Cu 0.00059308 0.00012040 0.00268430 - 117 3 Cu -0.00073161 0.00090135 0.00031314 - 118 3 Cu 0.00042214 -0.00148108 -0.00002173 - 119 3 Cu 0.00000407 0.00011115 -0.00334710 - 120 3 Cu -0.00031805 0.00047811 0.00163103 - 121 3 Cu -0.00034882 -0.00128562 0.00091899 - 122 3 Cu -0.00009299 0.00008045 -0.00256815 - 123 3 Cu 0.00018747 0.00022483 0.00405435 - 124 3 Cu -0.00006993 0.00048854 -0.00333844 - 125 3 Cu 0.00010935 0.00026660 -0.00225980 - 126 3 Cu 0.00065710 -0.00061092 0.00096128 - 127 3 Cu 0.00193824 0.00061232 0.00007119 - 128 3 Cu 0.00126443 -0.00036529 0.00027645 - 129 3 Cu 0.00033193 -0.00017841 -0.00302791 - 130 3 Cu -0.00022105 0.00008591 0.00155020 - 131 3 Cu 0.00008569 -0.00044808 0.00032086 - 132 3 Cu -0.00008912 -0.00007169 -0.00147972 - SUM OF ATOMIC FORCES 0.00936265 0.00643956 0.03584699 0.03760497 - - MD_ENERGIES| Initialization proceeding - + Total Electron Density at R=0: 0.000093 - ******************************** GO CP2K GO! ********************************** - INITIAL POTENTIAL ENERGY[hartree] = -0.279186735704E+04 - INITIAL KINETIC ENERGY[hartree] = 0.186683764487E+00 - INITIAL TEMPERATURE[K] = 300.000 - INITIAL VOLUME[bohr^3] = 0.162830387070E+05 - INITIAL CELL LNTHS[bohr] = 0.1935550E+02 0.1935550E+02 0.4346370E+02 - INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02 - ******************************** GO CP2K GO! ********************************** + Guess for atomic kind: Co - Spin 1 + Electronic structure + Total number of core electrons 10.00 + Total number of valence electrons 15.00 + Total number of electrons 25.00 + Multiplicity quartet + Alpha Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 2.00 + Beta Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 5.00 - Number of electrons: 376 - Number of occupied orbitals: 380 - Number of molecular orbitals: 876 - Spin 2 + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 3.04992 -142.792613309736 + 2 9.38670 -141.393967195469 + 3 0.493816 -143.914365551236 + 4 0.902072E-01 -143.922741133468 + 5 0.330034E-01 -143.923385186826 + 6 0.879178E-01 -143.922868243184 + 7 0.635733E-01 -143.923519213986 + 8 0.696867E-01 -143.923481182864 + 9 0.161759 -143.922720130519 + 10 0.686786E-02 -143.923663275205 + 11 0.106180E-01 -143.923658166178 + 12 0.846532E-02 -143.923661997206 + 13 0.903049E-02 -143.923660604258 + 14 0.886428E-02 -143.923660808486 + 15 0.582658E-02 -143.923666909340 + 16 0.380706E-02 -143.923670276375 + 17 0.622896E-02 -143.923671738055 + 18 0.636438E-02 -143.923671691135 + 19 0.656526E-02 -143.923671598138 + 20 0.655799E-02 -143.923671596368 + 21 0.601183E-02 -143.923671841808 + 22 0.125136E-02 -143.923673161270 + 23 0.129934E-02 -143.923673165713 + 24 0.130220E-02 -143.923673164896 + 25 0.130974E-02 -143.923673162226 + 26 0.131719E-02 -143.923673159449 + 27 0.117247E-02 -143.923673208735 + 28 0.100055E-02 -143.923673397633 + 29 0.100449E-02 -143.923673397635 + 30 0.100480E-02 -143.923673397614 + 31 0.100566E-02 -143.923673397550 + 32 0.100716E-02 -143.923673397438 + 33 0.673413E-03 -143.923673417920 + 34 0.205773E-03 -143.923673434453 + 35 0.205780E-03 -143.923673434452 + 36 0.205802E-03 -143.923673434451 + 37 0.205852E-03 -143.923673434448 + 38 0.206136E-03 -143.923673434431 + 39 0.216122E-03 -143.923673439497 + 40 0.158451E-03 -143.923673440264 + 41 0.158465E-03 -143.923673440264 + 42 0.158473E-03 -143.923673440264 + 43 0.158473E-03 -143.923673440264 + 44 0.158081E-03 -143.923673440268 + 45 0.106295E-03 -143.923673440768 + 46 0.324777E-04 -143.923673441180 + 47 0.324758E-04 -143.923673441180 + 48 0.324750E-04 -143.923673441180 + 49 0.324759E-04 -143.923673441180 + 50 0.325435E-04 -143.923673441180 + No convergence within maximum number of iterations - Number of electrons: 376 - Number of occupied orbitals: 380 - Number of molecular orbitals: 876 + Energy components [Hartree] Total Energy :: -143.923673441180 + Band Energy :: -34.750628451151 + Kinetic Energy :: 82.204907789871 + Potential Energy :: -226.128581231050 + Virial (-V/T) :: 2.750791738725 + Core Energy :: -243.507792497965 + XC Energy :: -14.037196260316 + Coulomb Energy :: 113.621315317102 + Total Pseudopotential Energy :: -325.740769048200 + Local Pseudopotential Energy :: -294.653926123510 + Nonlocal Pseudopotential Energy :: -31.086842924690 + Confinement :: 0.280687603640 - Number of orbital functions: 1844 - Number of independent orbital functions: 1844 + Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV] - Extrapolation method: ASPC + 1 alpha 0 1.000 -4.506275 -122.621982 + 1 beta 0 1.000 -4.644931 -126.394991 + 1 alpha 1 3.000 -3.021384 -82.216045 + 1 beta 1 3.000 -3.155520 -85.866070 - SCF WAVEFUNCTION OPTIMIZATION + 1 alpha 2 2.000 -0.926587 -25.213717 + 1 beta 2 5.000 -1.043107 -28.384388 - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - 1 Broy./Diag. 0.10E+00 3.8 0.02159123 -2791.8462829580 -2.79E+03 - 2 Broy./Diag. 0.10E+00 5.5 0.00062121 -2791.8738228556 -2.75E-02 - 3 Broy./Diag. 0.10E+00 5.5 0.00400265 -2791.8704581787 3.36E-03 - 4 Broy./Diag. 0.10E+00 5.5 0.00015030 -2791.8446778939 2.58E-02 - 5 Broy./Diag. 0.10E+00 5.5 0.00048065 -2791.8626573391 -1.80E-02 - 6 Broy./Diag. 0.10E+00 5.5 0.00013594 -2791.8817959540 -1.91E-02 - 7 Broy./Diag. 0.10E+00 5.5 0.00010040 -2791.8685733048 1.32E-02 - 8 Broy./Diag. 0.10E+00 5.6 0.00009396 -2791.8616518463 6.92E-03 - 9 Broy./Diag. 0.10E+00 5.6 0.00008035 -2791.8695966824 -7.94E-03 - 10 Broy./Diag. 0.10E+00 5.6 0.00009527 -2791.8708531762 -1.26E-03 - 11 Broy./Diag. 0.10E+00 5.6 0.00001407 -2791.8652630149 5.59E-03 - 12 Broy./Diag. 0.10E+00 5.6 0.00005363 -2791.8655483836 -2.85E-04 - 13 Broy./Diag. 0.10E+00 5.6 0.00001076 -2791.8672762293 -1.73E-03 - 14 Broy./Diag. 0.10E+00 5.6 0.00002121 -2791.8658040279 1.47E-03 - 15 Broy./Diag. 0.10E+00 5.6 0.00003242 -2791.8639043304 1.90E-03 - 16 Broy./Diag. 0.10E+00 5.6 0.00000735 -2791.8634485766 4.56E-04 - 17 Broy./Diag. 0.10E+00 5.6 0.00001345 -2791.8640685356 -6.20E-04 - 18 Broy./Diag. 0.10E+00 5.6 0.00000859 -2791.8652349958 -1.17E-03 - 19 Broy./Diag. 0.10E+00 5.6 0.00001895 -2791.8648548701 3.80E-04 - 20 Broy./Diag. 0.10E+00 5.6 0.00000422 -2791.8641550955 7.00E-04 - 21 Broy./Diag. 0.10E+00 5.6 0.00000896 -2791.8640355856 1.20E-04 - 22 Broy./Diag. 0.10E+00 5.6 0.00000415 -2791.8640067752 2.88E-05 - 23 Broy./Diag. 0.10E+00 5.6 0.00000137 -2791.8640675132 -6.07E-05 - 24 Broy./Diag. 0.10E+00 5.6 0.00000290 -2791.8643916841 -3.24E-04 - 25 Broy./Diag. 0.10E+00 5.6 0.00000220 -2791.8648473760 -4.56E-04 - 26 Broy./Diag. 0.10E+00 5.6 0.00000201 -2791.8645612429 2.86E-04 - 27 Broy./Diag. 0.10E+00 5.6 0.00000081 -2791.8641977080 3.64E-04 - *** SCF run converged in 27 steps *** + Total Electron Density at R=0: 0.000416 + + Guess for atomic kind: Al + + Electronic structure + Total number of core electrons 10.00 + Total number of valence electrons 15.00 + Total number of electrons 25.00 + Multiplicity quartet + Alpha Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 5.00 + Beta Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 2.00 - Electronic density on regular grids: -751.9999998286 0.0000001714 - Core density on regular grids: 751.9999999307 -0.0000000693 - Total charge density on r-space grids: 0.0000001021 - Total charge density g-space grids: 0.0000001021 + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 3.04992 -142.792613309736 + 2 9.38670 -141.393967195469 + 3 0.493816 -143.914365551236 + 4 0.902072E-01 -143.922741133468 + 5 0.330034E-01 -143.923385186826 + 6 0.879178E-01 -143.922868243184 + 7 0.635733E-01 -143.923519213986 + 8 0.696867E-01 -143.923481182864 + 9 0.161759 -143.922720130519 + 10 0.686786E-02 -143.923663275205 + 11 0.106180E-01 -143.923658166178 + 12 0.846532E-02 -143.923661997206 + 13 0.903049E-02 -143.923660604258 + 14 0.886428E-02 -143.923660808486 + 15 0.582658E-02 -143.923666909340 + 16 0.380706E-02 -143.923670276375 + 17 0.622896E-02 -143.923671738055 + 18 0.636438E-02 -143.923671691135 + 19 0.656526E-02 -143.923671598138 + 20 0.655799E-02 -143.923671596368 + 21 0.601183E-02 -143.923671841808 + 22 0.125136E-02 -143.923673161270 + 23 0.129934E-02 -143.923673165713 + 24 0.130220E-02 -143.923673164896 + 25 0.130974E-02 -143.923673162226 + 26 0.131719E-02 -143.923673159449 + 27 0.117247E-02 -143.923673208735 + 28 0.100055E-02 -143.923673397633 + 29 0.100449E-02 -143.923673397635 + 30 0.100480E-02 -143.923673397614 + 31 0.100566E-02 -143.923673397550 + 32 0.100716E-02 -143.923673397438 + 33 0.673413E-03 -143.923673417920 + 34 0.205773E-03 -143.923673434453 + 35 0.205780E-03 -143.923673434452 + 36 0.205802E-03 -143.923673434451 + 37 0.205852E-03 -143.923673434448 + 38 0.206136E-03 -143.923673434431 + 39 0.216122E-03 -143.923673439497 + 40 0.158451E-03 -143.923673440264 + 41 0.158465E-03 -143.923673440264 + 42 0.158473E-03 -143.923673440264 + 43 0.158473E-03 -143.923673440264 + 44 0.158081E-03 -143.923673440268 + 45 0.106295E-03 -143.923673440768 + 46 0.324777E-04 -143.923673441180 + 47 0.324758E-04 -143.923673441180 + 48 0.324750E-04 -143.923673441180 + 49 0.324759E-04 -143.923673441180 + 50 0.325435E-04 -143.923673441180 + No convergence within maximum number of iterations - Overlap energy of the core charge distribution: 0.00000133552913 - Self energy of the core charge distribution: -4333.05345429107729 - Core Hamiltonian energy: 1407.56629650839386 - Hartree energy: 624.25271166673599 - Exchange-correlation energy: -490.62558651522397 - Electronic entropic energy: -0.00416639933775 - Fermi energy: -0.00528076027334 + Energy components [Hartree] Total Energy :: -143.923673441180 + Band Energy :: -34.750628451151 + Kinetic Energy :: 82.204907789871 + Potential Energy :: -226.128581231050 + Virial (-V/T) :: 2.750791738725 + Core Energy :: -243.507792497965 + XC Energy :: -14.037196260316 + Coulomb Energy :: 113.621315317102 + Total Pseudopotential Energy :: -325.740769048200 + Local Pseudopotential Energy :: -294.653926123510 + Nonlocal Pseudopotential Energy :: -31.086842924690 + Confinement :: 0.280687603640 - Total energy: -2791.86419770804559 + Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV] - Integrated absolute spin density : 0.0000000000 - WARNING: S**2 computation does not yet treat fractional occupied orbitals + 1 alpha 0 1.000 -4.644931 -126.394991 + 1 beta 0 1.000 -4.506275 -122.621982 - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2791.864262781982688 + 1 alpha 1 3.000 -3.155520 -85.866070 + 1 beta 1 3.000 -3.021384 -82.216045 + 1 alpha 2 5.000 -1.043107 -28.384388 + 1 beta 2 2.000 -0.926587 -25.213717 - ATOMIC FORCES in [a.u.] - # Atom Kind Element X Y Z - 1 1 H -0.00021479 0.00067600 0.00463602 - 2 1 H -0.00058016 0.00132010 -0.00013773 - 3 1 H -0.01262388 0.00067794 0.00253486 - 4 1 H -0.00138690 0.00346867 -0.00502344 - 5 1 H -0.00345562 0.00280934 -0.00309727 - 6 1 H 0.00165473 0.00169149 -0.00197578 - 7 1 H 0.00142536 0.00721786 0.00257009 - 8 1 H 0.00107038 -0.00127784 0.00046906 - 9 1 H 0.00416261 -0.00146555 0.00384818 - 10 1 H -0.00180364 -0.01165723 -0.00376846 - 11 1 H -0.00221948 0.00588912 -0.00253783 - 12 1 H 0.00290043 0.00113890 0.00254741 - 13 1 H 0.00633645 -0.00165707 -0.00465765 - 14 1 H -0.00397119 -0.00995294 -0.00083937 - 15 1 H -0.00140674 0.00253845 -0.00200065 - 16 1 H -0.00019689 0.00074006 -0.00216829 - 17 1 H 0.00182973 -0.00246982 -0.00189013 - 18 1 H -0.00209590 -0.00022029 -0.00027150 - 19 1 H 0.00368920 -0.00214102 -0.00272376 - 20 1 H -0.00044477 -0.00042014 -0.00102772 - 21 1 H 0.00073450 -0.00321761 0.00317859 - 22 1 H -0.00210997 0.00168775 0.00408038 - 23 1 H 0.01314480 -0.00799753 -0.00653788 - 24 1 H 0.00223613 -0.00200390 -0.00221315 - 25 1 H -0.01211882 -0.00704369 -0.00209666 - 26 1 H 0.00234440 0.00299332 0.00039711 - 27 1 H 0.00007060 -0.00032279 0.00249363 - 28 1 H 0.00635070 0.00489302 0.00119390 - 29 1 H 0.00777439 -0.00619947 0.00132604 - 30 1 H 0.00122686 -0.00065844 -0.00040964 - 31 1 H -0.00008392 -0.00455643 -0.00263935 - 32 1 H -0.00145725 0.00295753 -0.00558337 - 33 1 H -0.00195940 0.00065573 0.00339567 - 34 1 H -0.00094211 0.00047492 0.00371077 - 35 1 H 0.00099659 0.00027462 0.00075445 - 36 1 H 0.00512619 -0.00831137 -0.00078744 - 37 1 H -0.00303978 0.00070884 -0.00184117 - 38 1 H -0.00139022 -0.00421461 -0.00235979 - 39 1 H 0.00487207 -0.00030354 -0.00598967 - 40 1 H 0.00567993 -0.00006164 0.01180487 - 41 1 H -0.00540561 0.00950043 0.00411851 - 42 1 H 0.00156512 -0.00382695 0.00155110 - 43 1 H -0.00622471 0.00450056 0.00116055 - 44 1 H 0.00444517 0.01098625 -0.00106148 - 45 1 H -0.00378740 0.00120222 0.00458868 - 46 1 H -0.00268852 -0.00131545 -0.00524932 - 47 1 H -0.00138537 -0.01220652 -0.00443997 - 48 1 H 0.00103413 0.00124670 -0.00607690 - 49 1 H -0.00066927 0.00576712 0.00344085 - 50 1 H 0.01264274 0.00588311 -0.00598738 - 51 1 H 0.00003551 0.00140070 -0.00488471 - 52 1 H -0.01887139 -0.00454860 0.00261124 - 53 1 H -0.00430195 -0.00657263 0.00460886 - 54 1 H 0.01550239 0.01604420 0.00922541 - 55 1 H -0.00639507 0.01133036 -0.01335261 - 56 1 H 0.00066968 -0.01929850 -0.00627904 - 57 2 O 0.00139607 -0.00242090 0.00049877 - 58 2 O -0.00267347 -0.00175924 0.00309521 - 59 2 O 0.00773044 0.00045276 -0.01227401 - 60 2 O 0.00058955 -0.01018139 0.00210003 - 61 2 O -0.00333800 0.01374197 0.01359850 - 62 2 O 0.00175720 -0.00499770 0.00566105 - 63 2 O -0.00531281 0.00316316 -0.00235217 - 64 2 O 0.00051103 -0.00073576 0.00895021 - 65 2 O 0.00594084 0.01065802 0.00327673 - 66 2 O -0.00225691 0.00197710 0.00003778 - 67 2 O -0.00048099 -0.00109522 -0.00567576 - 68 2 O -0.01101459 0.00760549 0.00326791 - 69 2 O -0.00296332 -0.00311932 -0.00758647 - 70 2 O 0.00370201 -0.00384502 -0.00329503 - 71 2 O 0.00917698 0.00862816 0.00766411 - 72 2 O -0.01337812 0.00053039 -0.00339467 - 73 2 O 0.00181792 0.00362998 0.00452530 - 74 2 O -0.00861898 0.00771547 0.01008472 - 75 2 O 0.00179027 0.00905186 -0.00106772 - 76 2 O 0.00136516 0.00683091 -0.00960843 - 77 2 O 0.00316580 -0.00360086 0.01308553 - 78 2 O 0.00074047 -0.01504781 0.00009668 - 79 2 O -0.00244576 0.00800208 -0.01086906 - 80 2 O 0.00765837 -0.02350153 0.01056746 - 81 2 O -0.00589892 -0.00804755 0.00000088 - 82 2 O 0.01274151 0.02512189 0.00839910 - 83 2 O -0.00206703 -0.00945281 -0.01070272 - 84 2 O -0.00223901 -0.00655437 0.00485398 - 85 3 Cu 0.00013883 0.00007948 -0.00009788 - 86 3 Cu -0.00005759 0.00043724 -0.00251801 - 87 3 Cu 0.00015134 -0.00007751 -0.00146480 - 88 3 Cu 0.00038762 0.00015955 0.00038505 - 89 3 Cu -0.00001027 0.00013307 -0.00205574 - 90 3 Cu -0.00019150 0.00003251 -0.00156047 - 91 3 Cu 0.00000965 -0.00015101 -0.00193647 - 92 3 Cu -0.00027722 0.00015997 -0.00078245 - 93 3 Cu -0.00010376 0.00017003 -0.00168749 - 94 3 Cu -0.00011744 0.00020987 -0.00113106 - 95 3 Cu -0.00019894 0.00001782 -0.00021180 - 96 3 Cu 0.00026996 0.00003260 -0.00169544 - 97 3 Cu -0.00004310 0.00015789 -0.00102570 - 98 3 Cu 0.00002378 -0.00021821 -0.00163188 - 99 3 Cu -0.00025259 -0.00031613 -0.00209633 - 100 3 Cu -0.00023057 -0.00027107 -0.00164267 - 101 3 Cu -0.00030201 0.00083415 0.00297032 - 102 3 Cu 0.00126429 0.00101808 0.00225508 - 103 3 Cu -0.00116070 0.00237503 0.00325167 - 104 3 Cu 0.00070402 0.00196948 0.00308277 - 105 3 Cu 0.00131472 0.00101682 0.00421765 - 106 3 Cu 0.00098186 -0.00041794 0.00537199 - 107 3 Cu 0.00024164 -0.00039717 0.00248664 - 108 3 Cu -0.00037368 0.00084662 0.00284711 - 109 3 Cu 0.00250599 -0.00116918 0.00727046 - 110 3 Cu -0.00076613 0.00101942 0.00495356 - 111 3 Cu 0.00095073 0.00255639 0.00398568 - 112 3 Cu -0.00045799 -0.00021966 0.00279348 - 113 3 Cu 0.00041354 -0.00048721 0.00476631 - 114 3 Cu -0.00084481 -0.00010038 0.00543998 - 115 3 Cu -0.00013476 0.00069681 0.00257233 - 116 3 Cu 0.00066504 0.00004635 0.00262534 - 117 3 Cu -0.00108220 0.00043300 0.00022713 - 118 3 Cu 0.00049863 -0.00179007 -0.00024378 - 119 3 Cu -0.00047651 0.00031478 -0.00341442 - 120 3 Cu -0.00041608 0.00076680 0.00148417 - 121 3 Cu -0.00029993 -0.00109552 0.00096943 - 122 3 Cu -0.00007795 0.00038274 -0.00251773 - 123 3 Cu 0.00001991 -0.00070041 0.00418248 - 124 3 Cu 0.00025724 0.00029797 -0.00312095 - 125 3 Cu -0.00026362 0.00050680 -0.00216681 - 126 3 Cu 0.00115124 0.00002892 0.00062683 - 127 3 Cu 0.00188723 0.00080662 0.00001362 - 128 3 Cu 0.00101114 0.00002019 0.00023610 - 129 3 Cu 0.00047532 0.00017675 -0.00309748 - 130 3 Cu 0.00024262 -0.00054753 0.00150357 - 131 3 Cu 0.00010751 -0.00031021 0.00017243 - 132 3 Cu -0.00070183 -0.00037128 -0.00145492 - SUM OF ATOMIC FORCES 0.01051849 0.00856677 0.03641191 0.03885686 - - ******************************************************************************* - ENSEMBLE TYPE = NVT - STEP NUMBER = 1 - TIME [fs] = 0.500000 - CONSERVED QUANTITY [hartree] = -0.279168013085E+04 + Total Electron Density at R=0: 0.000416 + + Guess for atomic kind: H + + Electronic structure + Total number of core electrons 0.00 + Total number of valence electrons 1.00 + Total number of electrons 1.00 + Multiplicity not specified + S 1.00 + - INSTANTANEOUS AVERAGES - CPU TIME [s] = 189.35 189.35 - ENERGY DRIFT PER ATOM [K] = 0.161227425822E+00 0.000000000000E+00 - POTENTIAL ENERGY[hartree] = -0.279186426278E+04 -0.279186426278E+04 - KINETIC ENERGY [hartree] = 0.183377348384E+00 0.183377348384E+00 - TEMPERATURE [K] = 294.687 294.687 ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.250972E-02 -0.375256815885 + 2 0.570752E-04 -0.375258666164 + 3 0.832405E-09 -0.375258667122 + Energy components [Hartree] Total Energy :: -0.375258667122 + Band Energy :: -0.076317618391 + Kinetic Energy :: 0.771356566341 + Potential Energy :: -1.146615233463 + Virial (-V/T) :: 1.486491829455 + Core Energy :: -0.456090715790 + XC Energy :: -0.314218627334 + Coulomb Energy :: 0.395050676003 + Total Pseudopotential Energy :: -1.238482237174 + Local Pseudopotential Energy :: -1.238482237174 + Nonlocal Pseudopotential Energy :: 0.000000000000 + Confinement :: 0.110349550431 - Spin 1 + Orbital energies State L Occupation Energy[a.u.] Energy[eV] - Number of electrons: 376 - Number of occupied orbitals: 380 - Number of molecular orbitals: 876 + 1 0 1.000 -0.076318 -2.076708 - Spin 2 - Number of electrons: 376 - Number of occupied orbitals: 380 - Number of molecular orbitals: 876 + Total Electron Density at R=0: 0.425022 - Number of orbital functions: 1844 - Number of independent orbital functions: 1844 + Spin 1 + Re-scaling the density matrix to get the right number of electrons for spin 1 + # Electrons Trace(P) Scaling factor + 1276 1212.000 1.053 - Extrapolation method: ASPC + Spin 2 + Re-scaling the density matrix to get the right number of electrons for spin 2 + # Electrons Trace(P) Scaling factor + 1276 1212.000 1.053 SCF WAVEFUNCTION OPTIMIZATION + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ - 1 Broy./Diag. 0.10E+00 3.7 0.02140482 -2791.8400586211 -2.79E+03 - 2 Broy./Diag. 0.10E+00 5.4 0.00058917 -2791.8597685538 -1.97E-02 - 3 Broy./Diag. 0.10E+00 5.4 0.00370547 -2791.8590630695 7.05E-04 - 4 Broy./Diag. 0.10E+00 5.4 0.00012260 -2791.8367456730 2.23E-02 - 5 Broy./Diag. 0.10E+00 5.4 0.00043467 -2791.8548546375 -1.81E-02 - 6 Broy./Diag. 0.10E+00 5.5 0.00012435 -2791.8744960079 -1.96E-02 - 7 Broy./Diag. 0.10E+00 5.5 0.00009025 -2791.8596582111 1.48E-02 - 8 Broy./Diag. 0.10E+00 5.5 0.00009115 -2791.8525148079 7.14E-03 - 9 Broy./Diag. 0.10E+00 5.5 0.00006751 -2791.8608135229 -8.30E-03 - 10 Broy./Diag. 0.10E+00 5.5 0.00008610 -2791.8622881969 -1.47E-03 - 11 Broy./Diag. 0.10E+00 5.5 0.00001237 -2791.8574516032 4.84E-03 - 12 Broy./Diag. 0.10E+00 5.5 0.00006419 -2791.8574356155 1.60E-05 - 13 Broy./Diag. 0.10E+00 5.5 0.00001160 -2791.8587761492 -1.34E-03 - 14 Broy./Diag. 0.10E+00 5.5 0.00004062 -2791.8572208644 1.56E-03 - 15 Broy./Diag. 0.10E+00 5.5 0.00001724 -2791.8548964617 2.32E-03 - 16 Broy./Diag. 0.10E+00 5.5 0.00001144 -2791.8558335614 -9.37E-04 - 17 Broy./Diag. 0.10E+00 5.5 0.00002007 -2791.8567085149 -8.75E-04 - 18 Broy./Diag. 0.10E+00 5.5 0.00001420 -2791.8570696854 -3.61E-04 - 19 Broy./Diag. 0.10E+00 5.5 0.00000658 -2791.8566746386 3.95E-04 - 20 Broy./Diag. 0.10E+00 5.5 0.00000380 -2791.8555632831 1.11E-03 - 21 Broy./Diag. 0.10E+00 5.5 0.00000933 -2791.8553949107 1.68E-04 - 22 Broy./Diag. 0.10E+00 5.5 0.00000314 -2791.8557319444 -3.37E-04 - 23 Broy./Diag. 0.10E+00 5.5 0.00000215 -2791.8561480687 -4.16E-04 - 24 Broy./Diag. 0.10E+00 5.5 0.00000413 -2791.8564768717 -3.29E-04 - 25 Broy./Diag. 0.10E+00 5.5 0.00000207 -2791.8565551743 -7.83E-05 - 26 Broy./Diag. 0.10E+00 5.5 0.00000156 -2791.8563379524 2.17E-04 - 27 Broy./Diag. 0.10E+00 5.5 0.00000079 -2791.8559318951 4.06E-04 + 1 OT CG 0.80E-01 8.9 0.02228154 -12182.4023599206 -1.22E+04 + 2 OT LS 0.79E-01 3.7 -12463.0312898000 + 3 OT CG 0.79E-01 7.2 0.00472878 -12463.4820227222 -2.81E+02 + 4 OT LS 0.32E+00 3.7 -12483.4893753965 + 5 OT CG 0.32E+00 7.2 0.00264343 -12526.0155915687 -6.25E+01 + 6 OT LS 0.32E+00 3.7 -12542.2258469480 + 7 OT CG 0.32E+00 7.2 0.00406609 -12542.2547549714 -1.62E+01 + 8 OT LS 0.29E+00 3.7 -12576.7248892184 + 9 OT CG 0.29E+00 7.2 0.00233121 -12576.9854221021 -3.47E+01 + 10 OT LS 0.33E+00 3.8 -12589.6663838919 + 11 OT CG 0.33E+00 7.2 0.00199137 -12589.7894473687 -1.28E+01 + 12 OT LS 0.36E+00 3.7 -12599.6435183204 + 13 OT CG 0.36E+00 7.2 0.00224303 -12599.7671436411 -9.98E+00 + 14 OT LS 0.28E+00 3.7 -12609.5610190045 + 15 OT CG 0.28E+00 7.2 0.00156803 -12610.1909013274 -1.04E+01 + 16 OT LS 0.52E+00 3.7 -12617.4898981001 + 17 OT CG 0.52E+00 7.3 0.00153540 -12619.4408795857 -9.25E+00 + 18 OT LS 0.47E+00 3.7 -12627.2682201495 + 19 OT CG 0.47E+00 7.2 0.00131404 -12627.3520569638 -7.91E+00 + 20 OT LS 0.36E+00 3.7 -12631.4097003357 + 21 OT CG 0.36E+00 7.2 0.00108800 -12631.8013149688 -4.45E+00 + 22 OT LS 0.49E+00 3.7 -12635.6683770040 + 23 OT CG 0.49E+00 7.2 0.00106102 -12635.9860613575 -4.18E+00 + 24 OT LS 0.45E+00 3.7 -12639.6268891235 + 25 OT CG 0.45E+00 7.2 0.00085500 -12639.6442867504 -3.66E+00 + 26 OT LS 0.49E+00 3.7 -12642.2150241966 + 27 OT CG 0.49E+00 7.2 0.00081196 -12642.2276622015 -2.58E+00 + 28 OT LS 0.50E+00 3.7 -12644.5590932795 + 29 OT CG 0.50E+00 7.2 0.00067624 -12644.5598737466 -2.33E+00 + 30 OT LS 0.45E+00 3.7 -12646.0310164018 + 31 OT CG 0.45E+00 7.2 0.00061178 -12646.0437272561 -1.48E+00 + 32 OT LS 0.54E+00 3.8 -12647.4526538521 + 33 OT CG 0.54E+00 7.2 0.00057694 -12647.4905715121 -1.45E+00 + 34 OT LS 0.50E+00 3.7 -12648.6625827383 + 35 OT CG 0.50E+00 7.2 0.00053756 -12648.6717879231 -1.18E+00 + 36 OT LS 0.49E+00 3.7 -12649.6922804648 + 37 OT CG 0.49E+00 7.2 0.00047268 -12649.6923113974 -1.02E+00 + 38 OT LS 0.49E+00 3.7 -12650.4664196079 + 39 OT CG 0.49E+00 7.2 0.00043999 -12650.4666794394 -7.74E-01 + 40 OT LS 0.50E+00 3.7 -12651.1531367617 + 41 OT CG 0.50E+00 7.1 0.00040005 -12651.1534861852 -6.87E-01 + 42 OT LS 0.52E+00 3.7 -12651.7417985724 + 43 OT CG 0.52E+00 7.2 0.00037958 -12651.7425266986 -5.89E-01 + 44 OT LS 0.50E+00 3.7 -12652.2548156851 + 45 OT CG 0.50E+00 7.2 0.00034604 -12652.2554188431 -5.13E-01 + 46 OT LS 0.53E+00 3.7 -12652.7043585769 + 47 OT CG 0.53E+00 7.2 0.00033191 -12652.7055677172 -4.50E-01 + 48 OT LS 0.51E+00 3.7 -12653.1024302036 + 49 OT CG 0.51E+00 7.2 0.00030849 -12653.1031232653 -3.98E-01 + 50 OT LS 0.54E+00 3.7 -12653.4686427332 - *** SCF run converged in 27 steps *** + Leaving inner SCF loop after reaching 50 steps. - Electronic density on regular grids: -751.9999998352 0.0000001648 - Core density on regular grids: 751.9999999308 -0.0000000692 - Total charge density on r-space grids: 0.0000000956 - Total charge density g-space grids: 0.0000000956 + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 - Overlap energy of the core charge distribution: 0.00000145494520 - Self energy of the core charge distribution: -4333.05345429107729 - Core Hamiltonian energy: 1407.65783011926987 - Hartree energy: 624.19334833609173 - Exchange-correlation energy: -490.64949383909345 - Electronic entropic energy: -0.00416367284920 - Fermi energy: -0.00525396100347 + Overlap energy of the core charge distribution: 0.00000443735201 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6647.50767236977481 + Hartree energy: 5798.88081361075820 + Exchange-correlation energy: -1760.44210916979137 + Dispersion energy: -1.38705588759450 - Total energy: -2791.85593189508381 + DFT+U energy: 4.05117754902928 - Integrated absolute spin density : 0.0000000000 - WARNING: S**2 computation does not yet treat fractional occupied orbitals + Total energy: -12653.46864273316896 - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2791.856070742402608 + outer SCF iter = 1 RMS gradient = 0.31E-03 energy = -12653.4686427332 + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- - ATOMIC FORCES in [a.u.] + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 13.4 0.00098810 -12653.4701039029 -3.67E-01 + 2 OT LS 0.97E-01 3.6 -12654.1272704583 + 3 OT CG 0.97E-01 7.3 0.00128464 -12654.1483654758 -6.78E-01 + 4 OT LS 0.58E-01 3.7 -12654.5107754997 + 5 OT CG 0.58E-01 7.2 0.00142887 -12654.8189000773 -6.71E-01 + 6 OT LS 0.46E-01 3.7 -12655.4438217767 + 7 OT CG 0.46E-01 7.2 0.00122051 -12655.4852910264 -6.66E-01 + 8 OT LS 0.50E-01 3.7 -12656.0161449456 + 9 OT CG 0.50E-01 7.2 0.00100436 -12656.0200915152 -5.35E-01 + 10 OT LS 0.52E-01 3.7 -12656.3974670991 + 11 OT CG 0.52E-01 7.2 0.00087788 -12656.3980594843 -3.78E-01 + 12 OT LS 0.63E-01 3.7 -12656.7352643019 + 13 OT CG 0.63E-01 7.2 0.00085622 -12656.7455493926 -3.47E-01 + 14 OT LS 0.61E-01 3.7 -12657.0657701735 + 15 OT CG 0.61E-01 7.2 0.00085069 -12657.0660365553 -3.20E-01 + 16 OT LS 0.69E-01 3.7 -12657.4185195823 + 17 OT CG 0.69E-01 7.2 0.00079324 -12657.4223011227 -3.56E-01 + 18 OT LS 0.60E-01 3.7 -12657.6830425867 + 19 OT CG 0.60E-01 7.2 0.00069068 -12657.6893356602 -2.67E-01 + 20 OT LS 0.67E-01 3.7 -12657.9149578652 + 21 OT CG 0.67E-01 7.2 0.00065977 -12657.9174694816 -2.28E-01 + 22 OT LS 0.75E-01 3.7 -12658.1470219824 + 23 OT CG 0.75E-01 7.2 0.00064188 -12658.1492084349 -2.32E-01 + 24 OT LS 0.72E-01 3.7 -12658.3600051377 + 25 OT CG 0.72E-01 7.2 0.00061678 -12658.3603555220 -2.11E-01 + 26 OT LS 0.70E-01 3.7 -12658.5510298082 + 27 OT CG 0.70E-01 7.2 0.00057674 -12658.5511980854 -1.91E-01 + 28 OT LS 0.72E-01 3.7 -12658.7205779039 + 29 OT CG 0.72E-01 7.2 0.00055974 -12658.7205821152 -1.69E-01 + 30 OT LS 0.74E-01 3.7 -12658.8858041856 + 31 OT CG 0.74E-01 7.1 0.00055533 -12658.8859155689 -1.65E-01 + 32 OT LS 0.69E-01 3.7 -12659.0355115920 + 33 OT CG 0.69E-01 7.2 0.00051964 -12659.0366838654 -1.51E-01 + 34 OT LS 0.71E-01 3.7 -12659.1734180654 + 35 OT CG 0.71E-01 7.2 0.00050132 -12659.1735102121 -1.37E-01 + 36 OT LS 0.72E-01 3.7 -12659.3016901192 + 37 OT CG 0.72E-01 7.2 0.00048598 -12659.3016827367 -1.28E-01 + 38 OT LS 0.71E-01 3.7 -12659.4209916345 + 39 OT CG 0.71E-01 7.2 0.00046661 -12659.4210220300 -1.19E-01 + 40 OT LS 0.73E-01 3.7 -12659.5342856188 + 41 OT CG 0.73E-01 7.2 0.00045736 -12659.5343308821 -1.13E-01 + 42 OT LS 0.70E-01 3.7 -12659.6384245936 + 43 OT CG 0.70E-01 7.2 0.00043428 -12659.6386890624 -1.04E-01 + 44 OT LS 0.71E-01 3.7 -12659.7333289088 + 45 OT CG 0.71E-01 7.2 0.00041873 -12659.7333247593 -9.46E-02 - # Atom Kind Element X Y Z - 1 1 H -0.00019239 0.00138268 0.00910702 - 2 1 H -0.00118770 0.00261965 -0.00003070 - 3 1 H -0.02453893 0.00095589 0.00527244 - 4 1 H -0.00254984 0.00650399 -0.00935049 - 5 1 H -0.00625445 0.00497017 -0.00569049 - 6 1 H 0.00274494 0.00311096 -0.00342557 - 7 1 H 0.00285935 0.01343493 0.00500962 - 8 1 H 0.00155548 -0.00300084 0.00148964 - 9 1 H 0.00855683 -0.00265058 0.00764542 - 10 1 H -0.00363250 -0.02246476 -0.00740521 - 11 1 H -0.00429608 0.01090386 -0.00458431 - 12 1 H 0.00546966 0.00222533 0.00523493 - 13 1 H 0.01133526 -0.00283577 -0.00824742 - 14 1 H -0.00827397 -0.01984602 -0.00160011 - 15 1 H -0.00238690 0.00433975 -0.00361898 - 16 1 H -0.00018777 0.00145485 -0.00395913 - 17 1 H 0.00345429 -0.00462037 -0.00366278 - 18 1 H -0.00342609 -0.00056295 -0.00026020 - 19 1 H 0.00704219 -0.00384490 -0.00480794 - 20 1 H -0.00043370 -0.00033087 -0.00219668 - 21 1 H 0.00115470 -0.00609653 0.00645413 - 22 1 H -0.00503266 0.00362817 0.00909417 - 23 1 H 0.02623615 -0.01608897 -0.01243257 - 24 1 H 0.00456750 -0.00387864 -0.00451041 - 25 1 H -0.02538669 -0.01466191 -0.00278913 - 26 1 H 0.00452354 0.00601522 0.00071407 - 27 1 H -0.00006053 -0.00059241 0.00462809 - 28 1 H 0.01131283 0.00758142 0.00196133 - 29 1 H 0.01509545 -0.01219245 0.00231899 - 30 1 H 0.00191116 -0.00084449 -0.00069425 - 31 1 H 0.00036249 -0.00910683 -0.00507711 - 32 1 H -0.00154599 0.00229103 -0.00559647 - 33 1 H -0.00297025 0.00115074 0.00607605 - 34 1 H -0.00246351 0.00047963 0.00731580 - 35 1 H 0.00212398 0.00132841 0.00074892 - 36 1 H 0.00997840 -0.01626142 -0.00229172 - 37 1 H -0.00316836 -0.00017472 -0.00255823 - 38 1 H -0.00241435 -0.00588603 -0.00282419 - 39 1 H 0.00736857 -0.00004910 -0.00933507 - 40 1 H 0.00767168 -0.00002260 0.01696732 - 41 1 H -0.00819394 0.01451270 0.00758405 - 42 1 H 0.00407896 -0.00377763 0.00377767 - 43 1 H -0.00729286 0.00612412 0.00132173 - 44 1 H 0.00876047 0.01982449 -0.00399746 - 45 1 H -0.00638192 0.00471835 0.00595852 - 46 1 H -0.01076831 -0.00847358 0.00034920 - 47 1 H -0.00203854 -0.01647165 -0.00690269 - 48 1 H 0.00713820 0.00323840 -0.00043055 - 49 1 H -0.00078137 0.00608276 0.00365072 - 50 1 H 0.00574649 0.00228533 -0.00293839 - 51 1 H 0.00088984 0.00939212 -0.01103204 - 52 1 H -0.02328684 -0.00653804 0.00135665 - 53 1 H -0.00430962 -0.00419681 0.00369557 - 54 1 H 0.02131788 0.01993666 0.01324356 - 55 1 H -0.00623865 0.01022967 -0.00983889 - 56 1 H 0.00188189 -0.01638079 -0.00382630 - 57 2 O 0.00297361 -0.00514840 -0.00106509 - 58 2 O -0.00356883 -0.00378648 0.00560186 - 59 2 O 0.01512845 0.00145721 -0.01886315 - 60 2 O 0.00086767 -0.01995346 0.00443920 - 61 2 O -0.00658133 0.02611943 0.02132226 - 62 2 O 0.00353387 -0.00829822 0.00704151 - 63 2 O -0.00937604 0.00606806 -0.00887727 - 64 2 O 0.00067898 -0.00116486 0.01269750 - 65 2 O 0.01188400 0.02138013 0.00296979 - 66 2 O -0.00536283 0.00314759 0.00169179 - 67 2 O -0.00109393 -0.00217659 -0.00653983 - 68 2 O -0.02339955 0.01532630 0.00621666 - 69 2 O -0.00667991 -0.00639395 -0.00752434 - 70 2 O 0.00677829 -0.00528790 -0.00784967 - 71 2 O 0.02031290 0.01831550 0.01059574 - 72 2 O -0.02580981 0.00389220 -0.00453046 - 73 2 O 0.00216709 0.00836162 0.00717658 - 74 2 O -0.01562830 0.01574107 0.01528848 - 75 2 O 0.00234843 0.01085456 -0.00074157 - 76 2 O 0.00101456 0.00771072 -0.01565871 - 77 2 O 0.00526623 0.00175332 0.00264626 - 78 2 O -0.00250751 -0.02556638 0.00398811 - 79 2 O -0.00396895 0.01100291 -0.01329931 - 80 2 O 0.01057951 -0.02752346 0.00434703 - 81 2 O 0.00436733 -0.00812711 -0.00506630 - 82 2 O 0.01600772 0.02476575 0.00727209 - 83 2 O -0.00765833 -0.01626642 -0.01277964 - 84 2 O -0.00271561 -0.01482080 0.01072771 - 85 3 Cu 0.00009637 0.00018711 -0.00013586 - 86 3 Cu -0.00014256 0.00078755 -0.00257085 - 87 3 Cu 0.00037717 -0.00025931 -0.00146915 - 88 3 Cu 0.00077314 0.00041209 0.00050245 - 89 3 Cu -0.00009259 0.00035482 -0.00207806 - 90 3 Cu -0.00034629 0.00015505 -0.00147268 - 91 3 Cu 0.00004928 -0.00014385 -0.00197053 - 92 3 Cu -0.00035481 0.00024325 -0.00057167 - 93 3 Cu -0.00021937 0.00037292 -0.00170667 - 94 3 Cu -0.00035343 0.00021389 -0.00093475 - 95 3 Cu -0.00015925 0.00003673 -0.00019779 - 96 3 Cu 0.00036410 0.00007040 -0.00180713 - 97 3 Cu -0.00000706 0.00028795 -0.00095439 - 98 3 Cu -0.00004292 -0.00009356 -0.00166586 - 99 3 Cu -0.00033223 -0.00052564 -0.00210577 - 100 3 Cu -0.00044034 -0.00037536 -0.00170560 - 101 3 Cu -0.00011368 0.00081691 0.00294252 - 102 3 Cu 0.00141590 0.00087735 0.00225210 - 103 3 Cu -0.00097167 0.00234222 0.00326419 - 104 3 Cu 0.00099386 0.00213780 0.00302065 - 105 3 Cu 0.00109683 0.00098711 0.00390896 - 106 3 Cu 0.00094641 -0.00071533 0.00504375 - 107 3 Cu 0.00010243 -0.00018897 0.00229013 - 108 3 Cu -0.00048036 0.00085715 0.00264886 - 109 3 Cu 0.00250568 -0.00114376 0.00712742 - 110 3 Cu -0.00057774 0.00082289 0.00504162 - 111 3 Cu 0.00102360 0.00272340 0.00389079 - 112 3 Cu -0.00061461 -0.00036516 0.00265580 - 113 3 Cu 0.00029341 -0.00058324 0.00459409 - 114 3 Cu -0.00113608 -0.00000531 0.00557048 - 115 3 Cu -0.00006507 0.00071262 0.00267218 - 116 3 Cu 0.00073731 -0.00003023 0.00256045 - 117 3 Cu -0.00142172 -0.00004212 0.00014643 - 118 3 Cu 0.00057127 -0.00209679 -0.00048770 - 119 3 Cu -0.00092327 0.00049833 -0.00345012 - 120 3 Cu -0.00051262 0.00105170 0.00132778 - 121 3 Cu -0.00025188 -0.00090955 0.00101099 - 122 3 Cu -0.00006300 0.00070922 -0.00246754 - 123 3 Cu -0.00015248 -0.00162829 0.00432645 - 124 3 Cu 0.00059684 0.00010246 -0.00287864 - 125 3 Cu -0.00061769 0.00074702 -0.00203577 - 126 3 Cu 0.00161071 0.00066957 0.00035313 - 127 3 Cu 0.00183602 0.00100328 -0.00003308 - 128 3 Cu 0.00077514 0.00037686 0.00018102 - 129 3 Cu 0.00061373 0.00053219 -0.00312697 - 130 3 Cu 0.00070194 -0.00119116 0.00145384 - 131 3 Cu 0.00013129 -0.00017470 0.00002850 - 132 3 Cu -0.00135067 -0.00069093 -0.00138632 - SUM OF ATOMIC FORCES 0.01087024 0.01017860 0.03788899 0.04071046 - - ******************************************************************************* - ENSEMBLE TYPE = NVT - STEP NUMBER = 2 - TIME [fs] = 1.000000 - CONSERVED QUANTITY [hartree] = -0.279167993512E+04 + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** - INSTANTANEOUS AVERAGES - CPU TIME [s] = 157.11 173.23 - ENERGY DRIFT PER ATOM [K] = 0.629459527986E+00 0.314729763993E+00 - POTENTIAL ENERGY[hartree] = -0.279185607074E+04 -0.279186016676E+04 - KINETIC ENERGY [hartree] = 0.175111784068E+00 0.179244566226E+00 - TEMPERATURE [K] = 281.404 288.045 - ******************************************************************************* + 46 OT LS 0.72E-01 3.7 -12659.8230379219 + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** - ------------------------------------------------------------------------------- - - - - - DBCSR STATISTICS - - - - - ------------------------------------------------------------------------------- - COUNTER TOTAL BLAS SMM ACC - flops 5 x 12 x 5 15052800 100.0% 0.0% 0.0% - flops 13 x 12 x 5 19568640 100.0% 0.0% 0.0% - flops 5 x 12 x 13 19568640 100.0% 0.0% 0.0% - flops 13 x 12 x 13 25309440 100.0% 0.0% 0.0% - flops 25 x 12 x 5 64512000 100.0% 0.0% 0.0% - flops 5 x 12 x 25 64512000 100.0% 0.0% 0.0% - flops 13 x 12 x 25 83304000 100.0% 0.0% 0.0% - flops 25 x 12 x 13 83304000 100.0% 0.0% 0.0% - flops 25 x 12 x 25 276480000 100.0% 0.0% 0.0% - flops 5 x 5 x 76 776294400 100.0% 0.0% 0.0% - flops 13 x 5 x 76 991477760 100.0% 0.0% 0.0% - flops 5 x 13 x 76 991477760 100.0% 0.0% 0.0% - flops 5 x 32 x 5 1083801600 100.0% 0.0% 0.0% - flops 13 x 13 x 76 1328377856 100.0% 0.0% 0.0% - flops 13 x 32 x 5 1408942080 100.0% 0.0% 0.0% - flops 5 x 32 x 13 1408942080 100.0% 0.0% 0.0% - flops 13 x 32 x 13 1822279680 100.0% 0.0% 0.0% - flops 5 x 5 x 96 2941747200 100.0% 0.0% 0.0% - flops 25 x 5 x 76 3268608000 100.0% 0.0% 0.0% - flops 5 x 25 x 76 3268608000 100.0% 0.0% 0.0% - flops 13 x 5 x 96 3757178880 100.0% 0.0% 0.0% - flops 5 x 13 x 96 3757178880 100.0% 0.0% 0.0% - flops 13 x 25 x 76 4198604800 100.0% 0.0% 0.0% - flops 25 x 13 x 76 4242867200 100.0% 0.0% 0.0% - flops 25 x 32 x 5 4644864000 100.0% 0.0% 0.0% - flops 5 x 32 x 25 4644864000 100.0% 0.0% 0.0% - flops 13 x 13 x 96 5033852928 100.0% 0.0% 0.0% - flops 5 x 5 x 64 5229772800 100.0% 0.0% 0.0% - flops 13 x 32 x 25 5997888000 100.0% 0.0% 0.0% - flops 25 x 32 x 13 5997888000 100.0% 0.0% 0.0% - flops 13 x 5 x 64 6679429120 100.0% 0.0% 0.0% - flops 5 x 13 x 64 6679429120 100.0% 0.0% 0.0% - flops 13 x 13 x 64 8949071872 100.0% 0.0% 0.0% - flops 25 x 5 x 96 12386304000 100.0% 0.0% 0.0% - flops 5 x 25 x 96 12386304000 100.0% 0.0% 0.0% - flops 25 x 25 x 76 14300160000 100.0% 0.0% 0.0% - flops 13 x 25 x 96 15910502400 100.0% 0.0% 0.0% - flops 25 x 13 x 96 16078233600 100.0% 0.0% 0.0% - flops 25 x 32 x 25 19906560000 100.0% 0.0% 0.0% - flops 25 x 5 x 64 22020096000 100.0% 0.0% 0.0% - flops 5 x 25 x 64 22020096000 100.0% 0.0% 0.0% - flops 13 x 25 x 64 28285337600 100.0% 0.0% 0.0% - flops 25 x 13 x 64 28583526400 100.0% 0.0% 0.0% - flops 25 x 25 x 96 54190080000 100.0% 0.0% 0.0% - flops 25 x 25 x 64 96337920000 100.0% 0.0% 0.0% - flops inhomo. stacks 0 0.0% 0.0% 0.0% - flops total 432.160178E+09 100.0% 0.0% 0.0% - flops max/rank 19.042264E+09 100.0% 0.0% 0.0% - matmuls inhomo. stacks 0 0.0% 0.0% 0.0% - matmuls total 17364160 100.0% 0.0% 0.0% - number of processed stacks 355968 100.0% 0.0% 0.0% - average stack size 48.8 0.0 0.0 - marketing flops 378.444186E+09 - ------------------------------------------------------------------------------- - # multiplications 136 - max memory usage/rank 348.073984E+06 - # max total images/rank 3 - # max 3D layers 1 - # MPI messages exchanged 81600 - MPI messages size (bytes): - total size 18.144055E+09 - min size 149.504000E+03 - max size 608.792000E+03 - average size 222.353625E+03 - MPI breakdown and total messages size (bytes): - size <= 128 0 0 - 128 < size <= 8192 0 0 - 8192 < size <= 32768 0 0 - 32768 < size <= 131072 0 0 - 131072 < size <= 4194304 81600 18144051840 - 4194304 < size <= 16777216 0 0 - 16777216 < size 0 0 - ------------------------------------------------------------------------------- + 47 OT CG 0.72E-01 7.2 0.00039885 -12659.8230468945 -8.97E-02 - *** WARNING in dbcsr/mm/dbcsr_mm.F:268 :: Using a non-square number of *** - *** MPI ranks might lead to poor performance. *** - *** Used ranks: 24 *** - *** Suggested: 25 49 *** + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** - ------------------------------------------------------------------------------- - - MEMORY| Estimated peak process memory [MiB] 333 + 48 OT LS 0.72E-01 3.7 -12659.9038281437 - ------------------------------------------------------------------------------- - - - - - MESSAGE PASSING PERFORMANCE - - - - - ------------------------------------------------------------------------------- + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** - ROUTINE CALLS AVE VOLUME [Bytes] - MP_Group 132 - MP_Bcast 2188 264034. - MP_Allreduce 2303 380. - MP_Sync 10 - MP_Alltoall 6065 2879679. - MP_ISendRecv 11224 33984. - MP_Wait 37456 - MP_comm_split 6 - MP_ISend 23452 136936. - MP_IRecv 23212 137457. - MP_Recv 260 472064. - MP_Memory 26008 - ------------------------------------------------------------------------------- + 49 OT CG 0.72E-01 7.2 0.00038082 -12659.9038402269 -8.08E-02 + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** - ------------------------------------------------------------------------------- - - - - - R E F E R E N C E S - - - - - ------------------------------------------------------------------------------- - - CP2K version 6.1, the CP2K developers group (2018). - CP2K is freely available from https://www.cp2k.org/ . + 50 OT LS 0.72E-01 3.7 -12659.9779928281 - Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. - Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016). - GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. - http://dx.doi.org/10.1002/9781118670712.ch8 + Leaving inner SCF loop after reaching 50 steps. - Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. - PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). - Sparse matrix multiplication: The distributed block-compressed sparse - row library. - http://dx.doi.org/10.1016/j.parco.2014.03.012 + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + Overlap energy of the core charge distribution: 0.00000443735201 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.92517694349226 + Hartree energy: 5808.07820441986405 + Exchange-correlation energy: -1762.33496397624049 + Dispersion energy: -1.38705588759450 - Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. - WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). - CP2K: atomistic simulations of condensed matter systems. - http://dx.doi.org/10.1002/wcms.1159 + DFT+U energy: -0.18021312225329 + Total energy: -12659.97799282807682 - VandeVondele, J; Hutter, J. - JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). - Gaussian basis sets for accurate calculations on molecular systems in - gas and condensed phases. - http://dx.doi.org/10.1063/1.2770708 + outer SCF iter = 2 RMS gradient = 0.38E-03 energy = -12659.9779928281 + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- - Krack, M. - THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). - Pseudopotentials for H to Kr optimized for gradient-corrected - exchange-correlation functionals. - http://dx.doi.org/10.1007/s00214-005-0655-y + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** - VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; - Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). - QUICKSTEP: Fast and accurate density functional calculations using a - mixed Gaussian and plane waves approach. - http://dx.doi.org/10.1016/j.cpc.2004.12.014 + 1 OT CG 0.80E-01 13.1 0.00037007 -12659.9779898802 -7.41E-02 + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** - Frigo, M; Johnson, SG. - PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). - The design and implementation of FFTW3. - http://dx.doi.org/10.1109/JPROC.2004.840301 + 2 OT LS 0.63E-01 3.6 -12660.0354096182 + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** - Kolafa, J. - JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004). - Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. - http://dx.doi.org/10.1002/jcc.10385 + 3 OT CG 0.63E-01 7.0 0.00042317 -12660.0397967195 -6.18E-02 + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** - Hartwigsen, C; Goedecker, S; Hutter, J. - PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). - Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. - http://dx.doi.org/10.1103/PhysRevB.58.3641 + 4 OT LS 0.13E+00 3.7 -12660.1610849480 + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** - Lippert, G; Hutter, J; Parrinello, M. - MOLECULAR PHYSICS, 92 (3), 477-487 (1997). - A hybrid Gaussian and plane wave density functional scheme. - http://dx.doi.org/10.1080/002689797170220 + 5 OT CG 0.13E+00 7.3 0.00073277 -12660.2008801457 -1.61E-01 + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** - Perdew, JP; Burke, K; Ernzerhof, M. - PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). - Generalized gradient approximation made simple. - http://dx.doi.org/10.1103/PhysRevLett.77.3865 + 6 OT LS 0.36E-01 3.7 -12659.4780814227 + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** - Goedecker, S; Teter, M; Hutter, J. - PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). - Separable dual-space Gaussian pseudopotentials. - http://dx.doi.org/10.1103/PhysRevB.54.1703 + 7 OT CG 0.36E-01 7.2 0.00044868 -12660.3337901726 -1.33E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.53E-01 3.7 -12660.3998523656 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.53E-01 7.2 0.00034106 -12660.4069831036 -7.32E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.46E-01 3.7 -12660.4438686087 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.46E-01 7.2 0.00029865 -12660.4447422437 -3.78E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.50E-01 3.7 -12660.4764633572 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.50E-01 7.2 0.00028339 -12660.4767434265 -3.20E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.66E-01 3.7 -12660.5125128620 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.66E-01 7.2 0.00028218 -12660.5145293439 -3.78E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.61E-01 3.7 -12660.5489128108 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.61E-01 7.2 0.00025307 -12660.5491733956 -3.46E-02 + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** - NOSE, S. JOURNAL OF CHEMICAL PHYSICS, 81 (1), 511-519 (1984). - A UNIFIED FORMULATION OF THE CONSTANT TEMPERATURE MOLECULAR-DYNAMICS - METHODS. - http://dx.doi.org/10.1063/1.447334 + 18 OT LS 0.60E-01 3.8 -12660.5761320208 + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** - NOSE, S. MOLECULAR PHYSICS, 52 (2), 255-268 (1984). - A MOLECULAR-DYNAMICS METHOD FOR SIMULATIONS IN THE CANONICAL ENSEMBLE. - http://dx.doi.org/10.1080/00268978400101201 + 19 OT CG 0.60E-01 7.2 0.00019736 -12660.5761717891 -2.70E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.58E-01 3.7 -12660.5922185632 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.58E-01 7.2 0.00014827 -12660.5922310768 -1.61E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.70E-01 3.7 -12660.6029123585 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.70E-01 7.2 0.00013001 -12660.6032232689 -1.10E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.66E-01 3.7 -12660.6111577441 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.66E-01 7.2 0.00011403 -12660.6111910421 -7.97E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.70E-01 3.7 -12660.6176493016 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.70E-01 7.2 0.00009708 -12660.6176661499 -6.48E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.67E-01 3.7 -12660.6221273823 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.67E-01 7.2 0.00007741 -12660.6221391213 -4.47E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.60E-01 3.7 -12660.6246804041 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.60E-01 7.2 0.00005837 -12660.6247113003 -2.57E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.59E-01 3.7 -12660.6261423377 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.59E-01 7.2 0.00004390 -12660.6261431168 -1.43E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.61E-01 3.7 -12660.6269834531 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.61E-01 7.2 0.00003555 -12660.6269845866 -8.41E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.66E-01 3.7 -12660.6275787915 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.66E-01 7.2 0.00003057 -12660.6275823131 -5.98E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.64E-01 3.7 -12660.6280110135 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.64E-01 7.2 0.00002504 -12660.6280114217 -4.29E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.64E-01 3.8 -12660.6283002047 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.64E-01 7.3 0.00002086 -12660.6283002074 -2.89E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.63E-01 3.7 -12660.6284969789 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.63E-01 7.2 0.00001751 -12660.6284970414 -1.97E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.63E-01 3.7 -12660.6286344651 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.63E-01 7.2 0.00001474 -12660.6286344749 -1.37E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.63E-01 3.7 -12660.6287321923 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.63E-01 7.2 0.00001132 -12660.6287321939 -9.77E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.64E-01 3.7 -12660.6287903089 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.64E-01 7.2 0.00000861 -12660.6287903134 -5.81E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.64E-01 3.7 -12660.6288243265 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000443735201 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.72266055384353 + Hartree energy: 5808.39844913033085 + Exchange-correlation energy: -1762.65080266536916 + Dispersion energy: -1.38705588759450 + + DFT+U energy: -0.63293425241456 + + Total energy: -12660.62882432654624 + + outer SCF iter = 3 RMS gradient = 0.86E-05 energy = -12660.6288243265 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.2 0.00000732 -12660.6288243299 -3.40E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.51E-01 3.5 -12660.6288370908 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.51E-01 7.0 0.00000616 -12660.6288436685 -1.93E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.12E+00 3.5 -12660.6288651615 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.12E+00 6.9 0.00000624 -12660.6288755117 -3.18E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.65E-01 3.5 -12660.6288818233 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.65E-01 6.9 0.00000493 -12660.6288936116 -1.81E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.71E-01 3.6 -12660.6289059318 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.71E-01 7.0 0.00000355 -12660.6289060284 -1.24E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.71E-01 3.5 -12660.6289124067 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.71E-01 7.0 0.00000244 -12660.6289124071 -6.38E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.63E-01 3.6 -12660.6289150297 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.63E-01 7.0 0.00000156 -12660.6289150767 -2.67E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.68E-01 3.5 -12660.6289162490 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.68E-01 7.0 0.00000111 -12660.6289162562 -1.18E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.67E-01 3.5 -12660.6289168407 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.67E-01 7.0 0.00000081 -12660.6289168408 -5.85E-07 + + *** SCF run converged in 17 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000443735201 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.70041493161352 + Hartree energy: 5808.41759173124592 + Exchange-correlation energy: -1762.64762996636409 + Dispersion energy: -1.38705588759450 + + DFT+U energy: -0.63309644434471 + + Total energy: -12660.62891684078932 + + outer SCF iter = 4 RMS gradient = 0.81E-06 energy = -12660.6289168408 + outer SCF loop converged in 4 iterations or 167 steps + + + Integrated absolute spin density : 179.9237988027 + Ideal and single determinant S**2 : 0.000000 94.524589 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.211940 3.288049 -0.499989 -0.076109 + 2 O 1 3.221081 3.288592 -0.509673 -0.067511 + 3 O 1 3.210277 3.284395 -0.494672 -0.074119 + 4 O 1 3.245469 3.306019 -0.551488 -0.060551 + 5 O 1 3.236788 3.304043 -0.540830 -0.067255 + 6 O 1 3.230065 3.312838 -0.542903 -0.082774 + 7 O 1 3.220059 3.300373 -0.520433 -0.080314 + 8 O 1 3.225582 3.301276 -0.526858 -0.075693 + 9 O 1 3.218370 3.297071 -0.515441 -0.078701 + 10 O 1 3.199054 3.286619 -0.485672 -0.087565 + 11 O 1 3.188207 3.294374 -0.482581 -0.106167 + 12 O 1 3.186582 3.266934 -0.453515 -0.080352 + 13 O 1 3.234383 3.293796 -0.528178 -0.059413 + 14 O 1 3.207557 3.293614 -0.501171 -0.086056 + 15 O 1 3.221769 3.280467 -0.502236 -0.058697 + 16 O 1 3.219542 3.290205 -0.509747 -0.070663 + 17 Co 2 6.704418 9.506963 0.788619 -2.802546 + 18 Co 2 6.696990 9.506169 0.796840 -2.809179 + 19 Co 2 6.728864 9.516866 0.754271 -2.788002 + 20 Co 2 6.707478 9.511315 0.781207 -2.803837 + 21 Co 2 6.702459 9.512958 0.784583 -2.810499 + 22 Co 2 6.716371 9.519820 0.763808 -2.803449 + 23 Co 2 6.681291 9.509732 0.808977 -2.828441 + 24 Co 2 6.731631 9.522668 0.745702 -2.791037 + 25 Co 2 6.705229 9.507551 0.787220 -2.802322 + 26 Co 2 6.702288 9.506765 0.790947 -2.804477 + 27 Co 2 6.728272 9.526887 0.744841 -2.798616 + 28 Co 2 6.713907 9.512763 0.773331 -2.798856 + 29 Co 2 6.721089 9.513048 0.765863 -2.791959 + 30 Co 2 6.729899 9.516892 0.753210 -2.786993 + 31 Co 2 6.722800 9.517167 0.760033 -2.794366 + 32 Co 2 6.743497 9.526449 0.730054 -2.782952 + 33 O 1 3.382991 3.374122 -0.757113 0.008869 + 34 O 1 3.382490 3.386098 -0.768588 -0.003608 + 35 O 1 3.366939 3.386162 -0.753101 -0.019223 + 36 O 1 3.369547 3.368965 -0.738512 0.000582 + 37 O 1 3.368390 3.369459 -0.737849 -0.001068 + 38 O 1 3.378790 3.390760 -0.769550 -0.011970 + 39 O 1 3.383520 3.389563 -0.773083 -0.006043 + 40 O 1 3.358962 3.388170 -0.747132 -0.029208 + 41 O 1 3.382692 3.382947 -0.765639 -0.000254 + 42 O 1 3.367074 3.388124 -0.755198 -0.021050 + 43 O 1 3.381566 3.382912 -0.764478 -0.001346 + 44 O 1 3.383567 3.376512 -0.760079 0.007055 + 45 O 1 3.385301 3.365147 -0.750448 0.020154 + 46 O 1 3.373334 3.377094 -0.750429 -0.003760 + 47 O 1 3.381370 3.379190 -0.760560 0.002180 + 48 O 1 3.378581 3.390864 -0.769445 -0.012283 + 49 Co 3 9.512070 6.731855 0.756075 2.780215 + 50 Co 3 9.509905 6.730652 0.759443 2.779252 + 51 Co 3 9.527153 6.762711 0.710136 2.764442 + 52 Co 3 9.508444 6.741390 0.750166 2.767054 + 53 Co 3 9.508331 6.731383 0.760285 2.776948 + 54 Co 3 9.510458 6.734335 0.755207 2.776123 + 55 Co 3 9.511904 6.729479 0.758617 2.782425 + 56 Co 3 9.505353 6.731451 0.763196 2.773902 + 57 Co 3 9.507592 6.736113 0.756295 2.771480 + 58 Co 3 9.510345 6.726368 0.763287 2.783977 + 59 Co 3 9.509939 6.732236 0.757825 2.777702 + 60 Co 3 9.512042 6.735226 0.752732 2.776817 + 61 Co 3 9.512299 6.734239 0.753462 2.778060 + 62 Co 3 9.507805 6.726733 0.765462 2.781072 + 63 Co 3 9.501714 6.724983 0.773303 2.776731 + 64 Co 3 9.510362 6.739421 0.750217 2.770941 + 65 O 1 3.366917 3.385199 -0.752116 -0.018283 + 66 O 1 3.368234 3.373196 -0.741430 -0.004962 + 67 O 1 3.376068 3.343482 -0.719549 0.032586 + 68 O 1 3.383921 3.380060 -0.763981 0.003861 + 69 O 1 3.366397 3.391830 -0.758228 -0.025433 + 70 O 1 3.383342 3.377662 -0.761005 0.005680 + 71 O 1 3.373554 3.380172 -0.753726 -0.006618 + 72 O 1 3.367669 3.381046 -0.748715 -0.013378 + 73 O 1 3.370996 3.385141 -0.756137 -0.014145 + 74 O 1 3.370514 3.380165 -0.750680 -0.009651 + 75 O 1 3.382174 3.380761 -0.762936 0.001413 + 76 O 1 3.384749 3.370566 -0.755315 0.014183 + 77 O 1 3.375219 3.376075 -0.751294 -0.000856 + 78 O 1 3.381493 3.376659 -0.758152 0.004834 + 79 O 1 3.374738 3.374056 -0.748794 0.000682 + 80 O 1 3.383728 3.370786 -0.754514 0.012942 + 81 Co 2 6.738185 9.510903 0.750911 -2.772718 + 82 Co 2 6.732627 9.511284 0.756089 -2.778657 + 83 Co 2 6.736973 9.511046 0.751981 -2.774073 + 84 Co 2 6.731332 9.508999 0.759669 -2.777667 + 85 Co 2 6.741844 9.513363 0.744793 -2.771518 + 86 Co 2 6.738684 9.516452 0.744864 -2.777768 + 87 Co 2 6.717581 9.503584 0.778835 -2.786003 + 88 Co 2 6.733202 9.519345 0.747454 -2.786143 + 89 Co 2 6.745767 9.520447 0.733786 -2.774680 + 90 Co 2 6.743280 9.510871 0.745849 -2.767591 + 91 Co 2 6.754590 9.515716 0.729694 -2.761125 + 92 Co 2 6.736478 9.509152 0.754370 -2.772674 + 93 Co 2 6.736181 9.508470 0.755349 -2.772288 + 94 Co 2 6.736426 9.513967 0.749607 -2.777540 + 95 Co 2 6.730862 9.511544 0.757594 -2.780681 + 96 Co 2 6.739258 9.517011 0.743731 -2.777753 + 97 O 1 3.373296 3.389563 -0.762859 -0.016267 + 98 O 1 3.386132 3.344816 -0.730948 0.041316 + 99 O 1 3.379427 3.371237 -0.750664 0.008190 + 100 O 1 3.388617 3.388723 -0.777341 -0.000106 + 101 O 1 3.375937 3.366525 -0.742462 0.009412 + 102 O 1 3.373945 3.380059 -0.754003 -0.006114 + 103 O 1 3.364395 3.379246 -0.743640 -0.014851 + 104 O 1 3.381554 3.382553 -0.764108 -0.000999 + 105 O 1 3.378410 3.376194 -0.754604 0.002216 + 106 O 1 3.384157 3.361989 -0.746145 0.022168 + 107 O 1 3.386343 3.382289 -0.768632 0.004055 + 108 O 1 3.388417 3.372558 -0.760974 0.015859 + 109 O 1 3.381816 3.380687 -0.762503 0.001130 + 110 O 1 3.382781 3.369569 -0.752350 0.013212 + 111 O 1 3.372496 3.384424 -0.756921 -0.011928 + 112 O 1 3.364536 3.379923 -0.744458 -0.015387 + 113 Co 3 9.517409 6.719850 0.762741 2.797559 + 114 Co 3 9.512395 6.709207 0.778398 2.803188 + 115 Co 3 9.514248 6.706814 0.778938 2.807434 + 116 Co 3 9.516144 6.712178 0.771678 2.803967 + 117 Co 3 9.502067 6.696522 0.801410 2.805545 + 118 Co 3 9.513632 6.716288 0.770080 2.797344 + 119 Co 3 9.514302 6.718040 0.767658 2.796262 + 120 Co 3 9.504420 6.703107 0.792473 2.801314 + 121 Co 3 9.516421 6.714723 0.768856 2.801698 + 122 Co 3 9.512409 6.699617 0.787974 2.812792 + 123 Co 3 9.514164 6.718131 0.767706 2.796033 + 124 Co 3 9.504704 6.704331 0.790965 2.800373 + 125 Co 3 9.520690 6.741390 0.737920 2.779299 + 126 Co 3 9.520945 6.725175 0.753880 2.795770 + 127 Co 3 9.513644 6.711023 0.775333 2.802621 + 128 Co 3 9.513104 6.715673 0.771223 2.797430 + 129 O 1 3.282253 3.199698 -0.481951 0.082555 + 130 O 1 3.302119 3.220466 -0.522586 0.081653 + 131 O 1 3.288847 3.197820 -0.486667 0.091027 + 132 O 1 3.288886 3.200274 -0.489160 0.088612 + 133 O 1 3.294282 3.200574 -0.494856 0.093708 + 134 O 1 3.308326 3.235700 -0.544025 0.072626 + 135 O 1 3.291147 3.244982 -0.536129 0.046164 + 136 O 1 3.302582 3.232671 -0.535253 0.069910 + 137 O 1 3.305462 3.247765 -0.553227 0.057696 + 138 O 1 3.287476 3.213522 -0.500998 0.073954 + 139 O 1 3.290925 3.207267 -0.498191 0.083658 + 140 O 1 3.318073 3.243916 -0.561989 0.074157 + 141 O 1 3.281799 3.206624 -0.488423 0.075175 + 142 O 1 3.300269 3.218736 -0.519005 0.081533 + 143 O 1 3.293877 3.213089 -0.506966 0.080788 + 144 O 1 3.304637 3.216596 -0.521233 0.088041 + 145 H 4 0.434922 0.437353 0.127725 -0.002432 + 146 H 4 0.447809 0.450455 0.101736 -0.002646 + 147 H 4 0.431358 0.434557 0.134084 -0.003199 + 148 H 4 0.428133 0.433615 0.138253 -0.005482 + 149 H 4 0.413352 0.422242 0.164406 -0.008890 + 150 H 4 0.443215 0.445957 0.110828 -0.002742 + 151 H 4 0.424715 0.430239 0.145045 -0.005524 + 152 H 4 0.432171 0.439633 0.128196 -0.007462 + 153 H 4 0.431667 0.435689 0.132644 -0.004023 + 154 H 4 0.438836 0.442248 0.118916 -0.003412 + 155 H 4 0.425208 0.432026 0.142765 -0.006818 + 156 H 4 0.436466 0.444151 0.119383 -0.007685 + 157 H 4 0.441581 0.448045 0.110374 -0.006465 + 158 H 4 0.422210 0.431222 0.146568 -0.009013 + 159 H 4 0.441369 0.450407 0.108224 -0.009038 + 160 H 4 0.427618 0.434703 0.137679 -0.007086 + 161 H 4 0.443263 0.437676 0.119062 0.005587 + 162 H 4 0.426897 0.423219 0.149883 0.003678 + 163 H 4 0.429257 0.424767 0.145976 0.004490 + 164 H 4 0.431820 0.423056 0.145125 0.008764 + 165 H 4 0.427366 0.423698 0.148936 0.003668 + 166 H 4 0.434332 0.430446 0.135222 0.003887 + 167 H 4 0.437158 0.432770 0.130072 0.004388 + 168 H 4 0.434717 0.426840 0.138443 0.007878 + 169 H 4 0.436246 0.430698 0.133056 0.005547 + 170 H 4 0.437409 0.429004 0.133587 0.008405 + 171 H 4 0.429183 0.420897 0.149920 0.008286 + 172 H 4 0.432775 0.428276 0.138949 0.004498 + 173 H 4 0.449210 0.445831 0.104959 0.003378 + 174 H 4 0.440526 0.434323 0.125151 0.006203 + 175 H 4 0.436567 0.429136 0.134298 0.007431 + 176 H 4 0.419284 0.413939 0.166777 0.005345 + 177 O 1 3.124598 3.124382 -0.248980 0.000215 + 178 H 4 0.444340 0.444277 0.111383 0.000063 + 179 H 4 0.449679 0.449629 0.100691 0.000050 + 180 O 1 3.144404 3.144538 -0.288942 -0.000133 + 181 H 4 0.415793 0.415812 0.168395 -0.000019 + 182 H 4 0.433899 0.434145 0.131956 -0.000247 + 183 O 1 3.196959 3.193353 -0.390312 0.003606 + 184 H 4 0.422256 0.422305 0.155438 -0.000049 + 185 H 4 0.414131 0.411110 0.174759 0.003020 + 186 O 1 3.158172 3.156243 -0.314415 0.001929 + 187 H 4 0.428160 0.426663 0.145178 0.001497 + 188 H 4 0.429587 0.429492 0.140921 0.000095 + 189 O 1 3.140771 3.140771 -0.281543 0.000000 + 190 H 4 0.431853 0.431853 0.136294 -0.000000 + 191 H 4 0.422002 0.422002 0.155996 -0.000000 + 192 O 1 3.145180 3.145180 -0.290360 -0.000000 + 193 H 4 0.425745 0.425745 0.148510 0.000000 + 194 H 4 0.420960 0.420960 0.158079 -0.000000 + 195 O 1 3.141479 3.141479 -0.282958 0.000000 + 196 H 4 0.424061 0.424061 0.151878 -0.000000 + 197 H 4 0.427660 0.427659 0.144681 0.000000 + 198 O 1 3.138349 3.137902 -0.276251 0.000447 + 199 H 4 0.431636 0.431512 0.136851 0.000124 + 200 H 4 0.429053 0.428856 0.142091 0.000198 + 201 O 1 3.144302 3.144331 -0.288633 -0.000029 + 202 H 4 0.414913 0.414916 0.170171 -0.000004 + 203 H 4 0.417802 0.417807 0.164392 -0.000005 + 204 O 1 3.166331 3.166280 -0.332611 0.000051 + 205 H 4 0.434504 0.434491 0.131005 0.000012 + 206 H 4 0.420999 0.420992 0.158010 0.000007 + 207 O 1 3.171800 3.171808 -0.343608 -0.000008 + 208 H 4 0.411735 0.411745 0.176520 -0.000010 + 209 H 4 0.418246 0.418254 0.163500 -0.000008 + 210 O 1 3.157125 3.157125 -0.314249 -0.000000 + 211 H 4 0.408690 0.408690 0.182620 -0.000000 + 212 H 4 0.442340 0.442340 0.115319 0.000000 + 213 O 1 3.147647 3.148715 -0.296362 -0.001068 + 214 H 4 0.431860 0.432752 0.135387 -0.000892 + 215 H 4 0.434938 0.434987 0.130074 -0.000049 + 216 O 1 3.131784 3.131785 -0.263569 -0.000001 + 217 H 4 0.419602 0.419602 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0.01492892 0.01061293 -0.00924386 + 525 1 O -0.00068095 -0.00605758 -0.00421094 + 526 4 H -0.00220264 0.00235165 0.01784819 + 527 4 H -0.00114508 0.00243400 -0.01458910 + 528 1 O -0.02159624 -0.03342352 0.02436964 + 529 4 H 0.00456342 -0.00368983 -0.01592591 + 530 4 H 0.00927994 0.02406214 -0.01626756 + 531 1 O 0.00877928 0.01216826 0.00029412 + 532 4 H -0.00147751 0.00477049 -0.01427020 + 533 4 H -0.01167769 -0.01475414 0.01148621 + SUM OF ATOMIC FORCES -0.00429768 -0.00178632 0.00451334 0.00648315 + + MD_ENERGIES| Initialization proceeding + + + ******************************** GO CP2K GO! ********************************** + INITIAL POTENTIAL ENERGY[hartree] = -0.126606289172E+05 + INITIAL PRESSURE[bar] = 0.000000000000E+00 + INITIAL VOLUME[bohr^3] = 0.338353434683E+05 + INITIAL CELL LNTHS[bohr] = 0.1974953E+02 0.2280521E+02 0.7512417E+02 + INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02 + ******************************** GO CP2K GO! ********************************** + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 0 + + B(1) = 1.000000 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 0 + + B(1) = 1.000000 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 7.0 0.00213240 -12644.6583826823 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.7 -12649.4382971175 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00131426 -12657.0364923596 -1.24E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.20E+00 3.7 -12658.6502973466 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.20E+00 7.3 0.00092358 -12659.6698365849 -2.63E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.11E+00 3.7 -12659.8448710686 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.11E+00 7.3 0.00048296 -12660.3200578350 -6.50E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.12E+00 3.7 -12660.5223059082 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.12E+00 7.3 0.00030621 -12660.5265049351 -2.06E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.11E+00 3.7 -12660.5952624902 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.11E+00 7.3 0.00017817 -12660.5974283063 -7.09E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.12E+00 3.7 -12660.6236394476 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.12E+00 7.2 0.00012610 -12660.6238779057 -2.64E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.13E+00 3.7 -12660.6388417864 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.13E+00 7.3 0.00008386 -12660.6390948621 -1.52E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.12E+00 3.7 -12660.6450633127 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.12E+00 7.3 0.00006498 -12660.6451395228 -6.04E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.13E+00 3.7 -12660.6489634915 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.13E+00 7.2 0.00004817 -12660.6489742359 -3.83E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.10E+00 3.7 -12660.6506177670 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.10E+00 7.3 0.00002984 -12660.6507015705 -1.73E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.14E+00 3.7 -12660.6515319127 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.14E+00 7.3 0.00002500 -12660.6515887143 -8.87E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.15E+00 3.7 -12660.6522590141 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.15E+00 7.3 0.00001964 -12660.6522629154 -6.74E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.12E+00 3.7 -12660.6525733644 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.12E+00 7.3 0.00001400 -12660.6525947115 -3.32E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.14E+00 3.7 -12660.6527834481 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.14E+00 7.3 0.00001119 -12660.6527862020 -1.91E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.14E+00 3.7 -12660.6529073910 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.14E+00 7.3 0.00000842 -12660.6529074026 -1.21E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.12E+00 3.7 -12660.6529684521 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.12E+00 7.2 0.00000606 -12660.6529691994 -6.18E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.12E+00 3.7 -12660.6530015099 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.12E+00 7.3 0.00000441 -12660.6530015126 -3.23E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.13E+00 3.8 -12660.6530201076 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.13E+00 7.3 0.00000330 -12660.6530202438 -1.87E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.14E+00 3.7 -12660.6530313957 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.14E+00 7.3 0.00000254 -12660.6530314375 -1.12E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.14E+00 3.7 -12660.6530377433 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.14E+00 7.2 0.00000200 -12660.6530377568 -6.32E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.13E+00 3.7 -12660.6530414257 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.13E+00 7.4 0.00000166 -12660.6530414404 -3.68E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.13E+00 3.7 -12660.6530439283 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.13E+00 7.3 0.00000133 -12660.6530439289 -2.49E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.13E+00 3.7 -12660.6530455986 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.13E+00 7.3 0.00000098 -12660.6530456016 -1.67E-06 + + *** SCF run converged in 47 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000417110421 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.32314463383591 + Hartree energy: 5809.35187494894490 + Exchange-correlation energy: -1762.23663422264053 + Dispersion energy: -1.39154097107751 + + DFT+U energy: -0.62074851907890 + + Total energy: -12660.65304560160985 + + outer SCF iter = 1 RMS gradient = 0.98E-06 energy = -12660.6530456016 + outer SCF loop converged in 1 iterations or 47 steps + + + Integrated absolute spin density : 180.0262407292 + Ideal and single determinant S**2 : 0.000000 94.548976 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.219404 3.291499 -0.510903 -0.072094 + 2 O 1 3.222529 3.308692 -0.531221 -0.086164 + 3 O 1 3.225144 3.303278 -0.528422 -0.078134 + 4 O 1 3.249673 3.308347 -0.558020 -0.058674 + 5 O 1 3.218788 3.294328 -0.513115 -0.075540 + 6 O 1 3.218936 3.307000 -0.525936 -0.088064 + 7 O 1 3.205565 3.298049 -0.503613 -0.092484 + 8 O 1 3.202048 3.288749 -0.490797 -0.086701 + 9 O 1 3.231170 3.295314 -0.526484 -0.064144 + 10 O 1 3.194698 3.283948 -0.478646 -0.089249 + 11 O 1 3.232422 3.311310 -0.543733 -0.078888 + 12 O 1 3.234173 3.295400 -0.529573 -0.061226 + 13 O 1 3.209264 3.283467 -0.492731 -0.074204 + 14 O 1 3.206141 3.287466 -0.493607 -0.081325 + 15 O 1 3.227473 3.288177 -0.515650 -0.060704 + 16 O 1 3.222699 3.289446 -0.512146 -0.066747 + 17 Co 2 6.714520 9.514745 0.770735 -2.800224 + 18 Co 2 6.718200 9.516748 0.765052 -2.798548 + 19 Co 2 6.712390 9.510008 0.777603 -2.797618 + 20 Co 2 6.724073 9.524143 0.751784 -2.800069 + 21 Co 2 6.721654 9.519124 0.759222 -2.797470 + 22 Co 2 6.723611 9.518733 0.757656 -2.795122 + 23 Co 2 6.699658 9.512221 0.788121 -2.812562 + 24 Co 2 6.706638 9.507428 0.785934 -2.800791 + 25 Co 2 6.707132 9.511752 0.781116 -2.804620 + 26 Co 2 6.712227 9.513046 0.774726 -2.800819 + 27 Co 2 6.725271 9.518449 0.756280 -2.793178 + 28 Co 2 6.712075 9.512268 0.775657 -2.800193 + 29 Co 2 6.697689 9.500319 0.801992 -2.802629 + 30 Co 2 6.718754 9.518320 0.762926 -2.799566 + 31 Co 2 6.711069 9.515100 0.773831 -2.804031 + 32 Co 2 6.713290 9.509752 0.776958 -2.796462 + 33 O 1 3.387963 3.368990 -0.756952 0.018973 + 34 O 1 3.384427 3.384535 -0.768962 -0.000108 + 35 O 1 3.381068 3.382099 -0.763168 -0.001031 + 36 O 1 3.386635 3.371981 -0.758616 0.014654 + 37 O 1 3.395896 3.360307 -0.756203 0.035589 + 38 O 1 3.368972 3.387910 -0.756882 -0.018937 + 39 O 1 3.365346 3.374934 -0.740280 -0.009588 + 40 O 1 3.377284 3.389518 -0.766801 -0.012234 + 41 O 1 3.367371 3.395747 -0.763118 -0.028376 + 42 O 1 3.364578 3.387990 -0.752568 -0.023412 + 43 O 1 3.381406 3.375149 -0.756554 0.006257 + 44 O 1 3.375365 3.386448 -0.761814 -0.011083 + 45 O 1 3.372042 3.376287 -0.748329 -0.004244 + 46 O 1 3.374323 3.386461 -0.760783 -0.012138 + 47 O 1 3.376836 3.385125 -0.761961 -0.008289 + 48 O 1 3.372544 3.389881 -0.762425 -0.017337 + 49 Co 3 9.511793 6.740559 0.747648 2.771235 + 50 Co 3 9.510886 6.731966 0.757148 2.778921 + 51 Co 3 9.511543 6.732932 0.755525 2.778611 + 52 Co 3 9.508592 6.737795 0.753613 2.770796 + 53 Co 3 9.508581 6.731935 0.759484 2.776647 + 54 Co 3 9.507932 6.728104 0.763964 2.779828 + 55 Co 3 9.514088 6.727494 0.758418 2.786594 + 56 Co 3 9.508888 6.734031 0.757081 2.774858 + 57 Co 3 9.511980 6.738197 0.749822 2.773783 + 58 Co 3 9.508137 6.724876 0.766987 2.783261 + 59 Co 3 9.514297 6.746824 0.738878 2.767473 + 60 Co 3 9.516809 6.733463 0.749728 2.783346 + 61 Co 3 9.503367 6.721253 0.775380 2.782113 + 62 Co 3 9.512849 6.737753 0.749397 2.775096 + 63 Co 3 9.518011 6.738998 0.742991 2.779013 + 64 Co 3 9.504462 6.735108 0.760430 2.769354 + 65 O 1 3.380261 3.376571 -0.756832 0.003690 + 66 O 1 3.366441 3.384316 -0.750757 -0.017874 + 67 O 1 3.388894 3.353196 -0.742090 0.035699 + 68 O 1 3.374274 3.385628 -0.759902 -0.011354 + 69 O 1 3.377881 3.378830 -0.756711 -0.000949 + 70 O 1 3.383733 3.367757 -0.751490 0.015976 + 71 O 1 3.378034 3.382018 -0.760052 -0.003983 + 72 O 1 3.374170 3.379049 -0.753219 -0.004879 + 73 O 1 3.346860 3.407949 -0.754809 -0.061089 + 74 O 1 3.377758 3.376293 -0.754051 0.001465 + 75 O 1 3.363818 3.390771 -0.754589 -0.026954 + 76 O 1 3.387630 3.372195 -0.759825 0.015436 + 77 O 1 3.381881 3.369184 -0.751065 0.012697 + 78 O 1 3.377740 3.381053 -0.758794 -0.003313 + 79 O 1 3.382618 3.370956 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-0.00789334 0.00507955 + 426 1 O -0.02379163 -0.01778238 0.01645493 + 427 4 H 0.02288100 0.02158538 -0.01140750 + 428 4 H -0.00077683 0.00381875 -0.00741739 + 429 1 O -0.00203258 0.00349314 0.00569354 + 430 4 H 0.00004102 -0.01579324 0.00099742 + 431 4 H -0.00462670 0.01744038 -0.02015780 + 432 1 O 0.02233796 0.00178422 0.00169524 + 433 4 H -0.02425324 -0.00255917 -0.00134767 + 434 4 H 0.00284481 -0.00498658 0.00254873 + 435 1 O 0.00567912 0.00632356 0.02789223 + 436 4 H -0.01397995 -0.01237606 -0.01003596 + 437 4 H 0.00649449 0.01402051 -0.01115393 + 438 1 O -0.02193092 -0.00239868 -0.01524112 + 439 4 H 0.03416825 -0.00005933 0.02235777 + 440 4 H -0.01098741 0.00637862 -0.00196767 + 441 1 O -0.01978874 -0.01693501 -0.02530082 + 442 4 H 0.01928813 -0.00010524 0.02558984 + 443 4 H -0.00475068 0.01421419 -0.00284570 + 444 1 O 0.01202647 0.01508343 0.03055586 + 445 4 H -0.00490081 -0.00224798 -0.00133834 + 446 4 H -0.01274424 -0.00874449 -0.03523128 + 447 1 O 0.00378175 -0.02597808 -0.03022424 + 448 4 H 0.00029175 0.01022408 -0.00372800 + 449 4 H -0.00489043 0.01088336 0.02686830 + 450 1 O 0.02542974 -0.00078129 -0.03570081 + 451 4 H -0.01840768 -0.00362035 0.02904698 + 452 4 H -0.00759632 -0.00129595 0.00655247 + 453 1 O -0.01730258 -0.02789591 0.00839690 + 454 4 H 0.01809876 0.00685016 -0.00618387 + 455 4 H 0.00197920 0.02709710 -0.01286076 + 456 1 O -0.00007701 -0.00909898 0.01300313 + 457 4 H 0.00226677 -0.00046579 -0.01648838 + 458 4 H -0.00750930 0.01221618 0.00251585 + 459 1 O 0.01474886 0.02256828 0.00378748 + 460 4 H 0.00504406 0.00123928 -0.00294515 + 461 4 H -0.01653111 -0.01974652 0.00450150 + 462 1 O 0.00514808 -0.04095362 0.02845080 + 463 4 H -0.00646409 0.03858912 -0.01577441 + 464 4 H -0.01161866 -0.00364161 -0.01140665 + 465 1 O -0.00533200 -0.01995757 0.00138697 + 466 4 H 0.00806366 0.00247385 0.00682122 + 467 4 H -0.00325431 0.01240629 -0.01955219 + 468 1 O -0.00355888 0.00817957 0.00160086 + 469 4 H -0.00062311 -0.01785418 -0.00256123 + 470 4 H 0.00205321 0.00628769 0.00703842 + 471 1 O 0.00877332 0.03494331 0.00180243 + 472 4 H -0.01032020 -0.00976458 0.00595646 + 473 4 H -0.00705121 -0.01347687 -0.00902752 + 474 1 O -0.00696100 -0.00028533 -0.01442738 + 475 4 H 0.00828931 0.01112225 0.00682064 + 476 4 H -0.00189103 -0.00411601 0.00209533 + 477 1 O -0.01551656 -0.00075099 -0.00255246 + 478 4 H 0.00532472 0.00114750 -0.00835570 + 479 4 H 0.01030713 0.00079778 0.00444389 + 480 1 O 0.00420017 0.00828092 -0.00070287 + 481 4 H -0.00224157 -0.01505748 0.00472189 + 482 4 H -0.00054592 0.00635513 -0.00236996 + 483 1 O -0.00203666 0.03194617 -0.01189440 + 484 4 H 0.00116646 -0.02116830 0.01103659 + 485 4 H -0.00760104 -0.00967260 -0.00174341 + 486 1 O 0.00728529 0.01444713 -0.02543912 + 487 4 H -0.00426494 -0.00073900 0.00758193 + 488 4 H -0.00436237 -0.01167462 0.03382582 + 489 1 O 0.00125036 0.00729094 -0.00891427 + 490 4 H 0.01258934 0.02025046 0.01454623 + 491 4 H -0.01788467 -0.01987731 -0.01047560 + 492 1 O -0.03407998 -0.00088540 -0.02696584 + 493 4 H 0.00984134 -0.00655558 0.03148477 + 494 4 H 0.02653550 0.00829665 -0.00152251 + 495 1 O -0.05862778 0.02092135 0.00480561 + 496 4 H 0.02591601 -0.00277991 0.02419358 + 497 4 H 0.02574353 -0.00995567 -0.02729846 + 498 1 O -0.01724885 0.02014001 -0.00424070 + 499 4 H 0.01317521 -0.01824880 0.00456486 + 500 4 H 0.00655895 0.00300275 -0.00444069 + 501 1 O -0.01558819 -0.02645425 -0.00603988 + 502 4 H -0.00275658 0.00977608 -0.00522909 + 503 4 H 0.01382299 0.00930548 0.01152520 + 504 1 O 0.02712913 -0.00294219 0.01957708 + 505 4 H -0.02550207 -0.00435463 -0.00027328 + 506 4 H -0.00134739 0.01134803 -0.01517494 + 507 1 O 0.01895531 0.03693359 0.00410163 + 508 4 H -0.02286086 -0.04018703 0.01058404 + 509 4 H 0.00661202 0.00502293 -0.01139072 + 510 1 O 0.00002434 0.00838448 0.00378700 + 511 4 H 0.00080416 0.00157766 0.00041450 + 512 4 H 0.00702228 -0.01285660 0.00154166 + 513 1 O -0.00144178 0.00352249 0.00029039 + 514 4 H -0.02083937 0.00626785 0.00155013 + 515 4 H 0.02201566 -0.00682242 0.00273353 + 516 1 O 0.00473156 -0.02232832 -0.00526509 + 517 4 H 0.00031788 0.00607755 0.00362041 + 518 4 H -0.00597527 0.01518691 0.00312554 + 519 1 O 0.00260692 -0.02007407 0.04573658 + 520 4 H -0.01067265 0.00666467 -0.01288092 + 521 4 H 0.00034678 0.01039882 -0.02189318 + 522 1 O -0.00704396 -0.00579464 0.01297628 + 523 4 H 0.00096066 0.00086630 -0.00134625 + 524 4 H 0.00277739 -0.00412271 -0.00469398 + 525 1 O -0.00706841 0.01720383 -0.00514961 + 526 4 H 0.00584454 -0.00040959 0.01035829 + 527 4 H 0.00128284 -0.02488925 -0.00259966 + 528 1 O 0.00498511 -0.01302579 -0.00847351 + 529 4 H 0.00389913 0.00290675 0.00143952 + 530 4 H 0.00407751 0.00361291 0.00462088 + 531 1 O -0.00559621 -0.00444763 -0.00234945 + 532 4 H -0.00097591 -0.00687138 0.01052397 + 533 4 H 0.00185935 0.00463335 -0.00811599 + SUM OF ATOMIC FORCES -0.00534634 -0.00126337 0.00123581 0.00563087 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 2 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 274.70 274.70 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606530466E+05 -0.126606530466E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 0 + + B(1) = 2.000000 + B(2) = -1.000000 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 0 + + B(1) = 2.000000 + B(2) = -1.000000 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 7.0 0.00256291 -12635.6328494141 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.8 -12642.5221358877 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00148276 -12655.0299919838 -1.94E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.18E+00 3.7 -12656.1254021306 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.18E+00 7.4 0.00123405 -12658.1338231432 -3.10E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.16E+00 3.7 -12659.8569598617 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.16E+00 7.3 0.00086194 -12659.8836517800 -1.75E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.11E+00 3.8 -12660.2930647662 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.11E+00 7.3 0.00039566 -12660.4335145548 -5.50E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.14E+00 3.8 -12660.5799938733 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.14E+00 7.3 0.00023762 -12660.5896194478 -1.56E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.14E+00 3.8 -12660.6462149373 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.14E+00 7.3 0.00017098 -12660.6462153333 -5.66E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.15E+00 3.7 -12660.6774026651 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.15E+00 7.4 0.00013116 -12660.6775023730 -3.13E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.16E+00 3.8 -12660.6971990522 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.16E+00 7.3 0.00010560 -12660.6972884701 -1.98E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.88E-01 3.7 -12660.6994516062 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.88E-01 7.3 0.00007826 -12660.7042708271 -6.98E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.89E-01 3.7 -12660.7081605752 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.89E-01 7.3 0.00005669 -12660.7081611921 -3.89E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.15E+00 3.7 -12660.7110509605 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.15E+00 7.3 0.00004492 -12660.7116531876 -3.49E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.13E+00 3.8 -12660.7134096502 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.13E+00 7.3 0.00003208 -12660.7134825830 -1.83E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.11E+00 3.7 -12660.7142953952 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.11E+00 7.3 0.00003085 -12660.7143089501 -8.26E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.99E-01 3.7 -12660.7149730620 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.99E-01 7.3 0.00002119 -12660.7149847050 -6.76E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.13E+00 3.8 -12660.7153751484 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.13E+00 7.3 0.00001424 -12660.7153959775 -4.11E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.15E+00 3.7 -12660.7156084962 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.15E+00 7.3 0.00001076 -12660.7156129427 -2.17E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.14E+00 3.7 -12660.7157282490 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.14E+00 7.3 0.00000923 -12660.7157287973 -1.16E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.95E-01 3.8 -12660.7157741919 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.95E-01 7.3 0.00000808 -12660.7157868827 -5.81E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.11E+00 3.8 -12660.7158363129 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.11E+00 7.3 0.00000558 -12660.7158369107 -5.00E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.14E+00 3.8 -12660.7158666925 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.14E+00 7.4 0.00000424 -12660.7158686427 -3.17E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.15E+00 3.7 -12660.7158874752 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.15E+00 7.4 0.00000347 -12660.7158874897 -1.88E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.12E+00 3.8 -12660.7158968125 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.12E+00 7.3 0.00000317 -12660.7158974806 -9.99E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.94E-01 3.8 -12660.7159038386 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.94E-01 7.3 0.00000230 -12660.7159042275 -6.75E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.13E+00 3.7 -12660.7159086938 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.13E+00 7.3 0.00000159 -12660.7159090273 -4.80E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.16E+00 3.7 -12660.7159117418 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000401958209 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6635.97061778415173 + Hartree energy: 5809.53392348403213 + Exchange-correlation energy: -1762.13046672966084 + Dispersion energy: -1.38923280219446 + + DFT+U energy: -0.62161185498443 + + Total energy: -12660.71591174177047 + + outer SCF iter = 1 RMS gradient = 0.16E-05 energy = -12660.7159117418 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.6 0.00000168 -12660.7159118303 -2.80E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.55E-01 3.6 -12660.7159127044 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.55E-01 7.1 0.00000131 -12660.7159129399 -1.11E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.11E+00 3.6 -12660.7159139300 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.11E+00 7.1 0.00000137 -12660.7159142311 -1.29E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.74E-01 3.6 -12660.7159150472 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.74E-01 7.1 0.00000113 -12660.7159152280 -9.97E-07 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.77E-01 3.6 -12660.7159159276 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.77E-01 7.1 0.00000087 -12660.7159159285 -7.01E-07 + + *** SCF run converged in 9 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000401958209 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6635.96279549738392 + Hartree energy: 5809.54043589850698 + Exchange-correlation energy: -1762.12918923617190 + Dispersion energy: -1.38923280219446 + + DFT+U energy: -0.62158366291699 + + Total energy: -12660.71591592850564 + + outer SCF iter = 2 RMS gradient = 0.87E-06 energy = -12660.7159159285 + outer SCF loop converged in 2 iterations or 59 steps + + + Integrated absolute spin density : 179.9997535847 + Ideal and single determinant S**2 : 0.000000 94.537428 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.192230 3.274843 -0.467072 -0.082613 + 2 O 1 3.228824 3.308660 -0.537484 -0.079836 + 3 O 1 3.215699 3.298355 -0.514053 -0.082656 + 4 O 1 3.245158 3.311563 -0.556722 -0.066405 + 5 O 1 3.231936 3.303286 -0.535222 -0.071349 + 6 O 1 3.239959 3.310883 -0.550842 -0.070924 + 7 O 1 3.213255 3.295173 -0.508429 -0.081918 + 8 O 1 3.218822 3.286230 -0.505052 -0.067409 + 9 O 1 3.206335 3.299169 -0.505504 -0.092834 + 10 O 1 3.222398 3.305866 -0.528264 -0.083468 + 11 O 1 3.210370 3.288566 -0.498936 -0.078196 + 12 O 1 3.221455 3.296932 -0.518387 -0.075476 + 13 O 1 3.223448 3.283694 -0.507142 -0.060246 + 14 O 1 3.211353 3.288506 -0.499859 -0.077153 + 15 O 1 3.204853 3.283980 -0.488834 -0.079127 + 16 O 1 3.232287 3.299391 -0.531678 -0.067104 + 17 Co 2 6.709480 9.511348 0.779172 -2.801868 + 18 Co 2 6.702016 9.505089 0.792895 -2.803072 + 19 Co 2 6.705994 9.509699 0.784307 -2.803705 + 20 Co 2 6.715671 9.515923 0.768406 -2.800252 + 21 Co 2 6.719732 9.519237 0.761030 -2.799505 + 22 Co 2 6.709762 9.513359 0.776879 -2.803597 + 23 Co 2 6.689542 9.514681 0.795777 -2.825139 + 24 Co 2 6.711526 9.509123 0.779351 -2.797597 + 25 Co 2 6.697315 9.514812 0.787873 -2.817497 + 26 Co 2 6.707138 9.511657 0.781205 -2.804519 + 27 Co 2 6.712554 9.518666 0.768780 -2.806112 + 28 Co 2 6.731484 9.519431 0.749084 -2.787947 + 29 Co 2 6.711906 9.508059 0.780036 -2.796153 + 30 Co 2 6.731171 9.522157 0.746671 -2.790986 + 31 Co 2 6.702572 9.510955 0.786473 -2.808384 + 32 Co 2 6.711132 9.508717 0.780150 -2.797585 + 33 O 1 3.380207 3.383869 -0.764075 -0.003662 + 34 O 1 3.371938 3.376030 -0.747968 -0.004092 + 35 O 1 3.390448 3.377202 -0.767650 0.013246 + 36 O 1 3.387594 3.358536 -0.746130 0.029058 + 37 O 1 3.383712 3.361843 -0.745555 0.021868 + 38 O 1 3.376493 3.392643 -0.769136 -0.016151 + 39 O 1 3.383556 3.383387 -0.766942 0.000169 + 40 O 1 3.366250 3.393198 -0.759448 -0.026949 + 41 O 1 3.355171 3.399323 -0.754494 -0.044151 + 42 O 1 3.386165 3.387761 -0.773926 -0.001596 + 43 O 1 3.374843 3.387351 -0.762194 -0.012508 + 44 O 1 3.379996 3.394402 -0.774398 -0.014406 + 45 O 1 3.394775 3.372912 -0.767687 0.021864 + 46 O 1 3.366793 3.383137 -0.749930 -0.016344 + 47 O 1 3.390494 3.378300 -0.768795 0.012194 + 48 O 1 3.392897 3.363544 -0.756441 0.029352 + 49 Co 3 9.506220 6.732489 0.761291 2.773731 + 50 Co 3 9.514178 6.742835 0.742988 2.771343 + 51 Co 3 9.522217 6.755448 0.722335 2.766770 + 52 Co 3 9.505075 6.733776 0.761149 2.771299 + 53 Co 3 9.507167 6.732481 0.760353 2.774686 + 54 Co 3 9.508480 6.727633 0.763887 2.780847 + 55 Co 3 9.512507 6.732161 0.755332 2.780346 + 56 Co 3 9.516347 6.744661 0.738991 2.771686 + 57 Co 3 9.506775 6.729267 0.763958 2.777509 + 58 Co 3 9.507402 6.727617 0.764981 2.779785 + 59 Co 3 9.508796 6.734103 0.757101 2.774693 + 60 Co 3 9.515143 6.740426 0.744431 2.774717 + 61 Co 3 9.505804 6.723686 0.770510 2.782118 + 62 Co 3 9.508488 6.727717 0.763795 2.780771 + 63 Co 3 9.512740 6.738532 0.748728 2.774208 + 64 Co 3 9.506076 6.732662 0.761261 2.773414 + 65 O 1 3.363182 3.385241 -0.748422 -0.022059 + 66 O 1 3.383481 3.371639 -0.755121 0.011842 + 67 O 1 3.369379 3.367839 -0.737218 0.001540 + 68 O 1 3.380701 3.375171 -0.755872 0.005530 + 69 O 1 3.365524 3.381611 -0.747136 -0.016087 + 70 O 1 3.389093 3.373296 -0.762389 0.015797 + 71 O 1 3.377289 3.379933 -0.757223 -0.002644 + 72 O 1 3.364284 3.390649 -0.754933 -0.026365 + 73 O 1 3.380278 3.380825 -0.761103 -0.000547 + 74 O 1 3.372120 3.379941 -0.752061 -0.007822 + 75 O 1 3.379161 3.378893 -0.758054 0.000268 + 76 O 1 3.378555 3.386092 -0.764647 -0.007536 + 77 O 1 3.372537 3.372334 -0.744871 0.000202 + 78 O 1 3.370031 3.383008 -0.753039 -0.012977 + 79 O 1 3.384036 3.374285 -0.758321 0.009751 + 80 O 1 3.382116 3.356198 -0.738313 0.025918 + 81 Co 2 6.735878 9.509091 0.755031 -2.773213 + 82 Co 2 6.733002 9.513425 0.753573 -2.780423 + 83 Co 2 6.733770 9.506972 0.759257 -2.773202 + 84 Co 2 6.735823 9.510403 0.753774 -2.774580 + 85 Co 2 6.740902 9.514693 0.744405 -2.773791 + 86 Co 2 6.731510 9.509621 0.758869 -2.778112 + 87 Co 2 6.739246 9.513192 0.747562 -2.773946 + 88 Co 2 6.728224 9.513142 0.758634 -2.784917 + 89 Co 2 6.733774 9.513451 0.752775 -2.779677 + 90 Co 2 6.734505 9.509268 0.756227 -2.774763 + 91 Co 2 6.740923 9.508508 0.750570 -2.767585 + 92 Co 2 6.735491 9.512479 0.752030 -2.776989 + 93 Co 2 6.739620 9.511423 0.748957 -2.771803 + 94 Co 2 6.733074 9.514629 0.752297 -2.781554 + 95 Co 2 6.736457 9.509887 0.753656 -2.773430 + 96 Co 2 6.737115 9.511640 0.751245 -2.774525 + 97 O 1 3.372446 3.380622 -0.753068 -0.008175 + 98 O 1 3.398642 3.374286 -0.772928 0.024355 + 99 O 1 3.377805 3.389781 -0.767586 -0.011976 + 100 O 1 3.376378 3.374581 -0.750958 0.001797 + 101 O 1 3.390264 3.376387 -0.766651 0.013878 + 102 O 1 3.378430 3.373844 -0.752274 0.004586 + 103 O 1 3.375076 3.385472 -0.760548 -0.010396 + 104 O 1 3.385856 3.369073 -0.754929 0.016782 + 105 O 1 3.374112 3.374706 -0.748818 -0.000594 + 106 O 1 3.376716 3.380425 -0.757141 -0.003709 + 107 O 1 3.377933 3.388453 -0.766387 -0.010520 + 108 O 1 3.376965 3.382870 -0.759835 -0.005904 + 109 O 1 3.395083 3.367733 -0.762816 0.027349 + 110 O 1 3.382071 3.367749 -0.749820 0.014323 + 111 O 1 3.375151 3.376879 -0.752030 -0.001728 + 112 O 1 3.376118 3.384528 -0.760645 -0.008410 + 113 Co 3 9.497020 6.670354 0.832626 2.826666 + 114 Co 3 9.509475 6.709100 0.781425 2.800375 + 115 Co 3 9.515701 6.718131 0.766168 2.797570 + 116 Co 3 9.509526 6.708833 0.781642 2.800693 + 117 Co 3 9.515084 6.706941 0.777975 2.808143 + 118 Co 3 9.515706 6.713297 0.770997 2.802409 + 119 Co 3 9.542506 6.744984 0.712509 2.797522 + 120 Co 3 9.505094 6.709180 0.785726 2.795915 + 121 Co 3 9.517908 6.720220 0.761872 2.797688 + 122 Co 3 9.513383 6.707025 0.779592 2.806358 + 123 Co 3 9.502747 6.701386 0.795868 2.801361 + 124 Co 3 9.510325 6.704285 0.785390 2.806040 + 125 Co 3 9.500542 6.693716 0.805742 2.806826 + 126 Co 3 9.521939 6.732776 0.745285 2.789162 + 127 Co 3 9.510550 6.699311 0.790139 2.811239 + 128 Co 3 9.517804 6.717979 0.764217 2.799825 + 129 O 1 3.269225 3.223159 -0.492384 0.046065 + 130 O 1 3.303545 3.219128 -0.522672 0.084417 + 131 O 1 3.300482 3.215305 -0.515787 0.085178 + 132 O 1 3.285478 3.199411 -0.484888 0.086067 + 133 O 1 3.290749 3.216248 -0.506997 0.074501 + 134 O 1 3.323545 3.270431 -0.593976 0.053114 + 135 O 1 3.308706 3.216096 -0.524802 0.092609 + 136 O 1 3.297960 3.236050 -0.534010 0.061910 + 137 O 1 3.286297 3.213772 -0.500068 0.072525 + 138 O 1 3.285783 3.198740 -0.484523 0.087043 + 139 O 1 3.309664 3.244781 -0.554445 0.064883 + 140 O 1 3.286167 3.200534 -0.486701 0.085633 + 141 O 1 3.289324 3.201534 -0.490858 0.087790 + 142 O 1 3.299028 3.198246 -0.497275 0.100782 + 143 O 1 3.282831 3.203661 -0.486492 0.079170 + 144 O 1 3.266843 3.224341 -0.491184 0.042502 + 145 H 4 0.434230 0.439390 0.126380 -0.005160 + 146 H 4 0.425115 0.427503 0.147382 -0.002388 + 147 H 4 0.427093 0.431968 0.140939 -0.004875 + 148 H 4 0.434602 0.438757 0.126642 -0.004155 + 149 H 4 0.413782 0.422565 0.163652 -0.008783 + 150 H 4 0.445036 0.447967 0.106997 -0.002931 + 151 H 4 0.427507 0.432976 0.139516 -0.005469 + 152 H 4 0.441423 0.448164 0.110413 -0.006741 + 153 H 4 0.429617 0.435331 0.135052 -0.005714 + 154 H 4 0.431042 0.435220 0.133737 -0.004178 + 155 H 4 0.426828 0.432609 0.140563 -0.005781 + 156 H 4 0.427303 0.433820 0.138877 -0.006517 + 157 H 4 0.433305 0.443178 0.123517 -0.009872 + 158 H 4 0.426034 0.434909 0.139057 -0.008876 + 159 H 4 0.428913 0.436933 0.134154 -0.008020 + 160 H 4 0.430396 0.437666 0.131938 -0.007271 + 161 H 4 0.441421 0.438301 0.120278 0.003120 + 162 H 4 0.423725 0.419815 0.156459 0.003910 + 163 H 4 0.430246 0.420999 0.148755 0.009247 + 164 H 4 0.429767 0.422377 0.147856 0.007391 + 165 H 4 0.439034 0.431841 0.129125 0.007192 + 166 H 4 0.436543 0.430071 0.133386 0.006472 + 167 H 4 0.437025 0.432228 0.130747 0.004797 + 168 H 4 0.445253 0.434620 0.120127 0.010633 + 169 H 4 0.432434 0.422817 0.144749 0.009618 + 170 H 4 0.431440 0.426889 0.141671 0.004551 + 171 H 4 0.419792 0.411760 0.168448 0.008031 + 172 H 4 0.426508 0.422163 0.151329 0.004346 + 173 H 4 0.431848 0.428414 0.139737 0.003434 + 174 H 4 0.431306 0.425110 0.143585 0.006196 + 175 H 4 0.430316 0.422673 0.147011 0.007644 + 176 H 4 0.442766 0.435639 0.121595 0.007128 + 177 O 1 3.125848 3.124517 -0.250365 0.001331 + 178 H 4 0.442247 0.442214 0.115538 0.000033 + 179 H 4 0.439243 0.439157 0.121600 0.000085 + 180 O 1 3.173586 3.173687 -0.347273 -0.000101 + 181 H 4 0.422897 0.422912 0.154191 -0.000015 + 182 H 4 0.430302 0.430433 0.139265 -0.000132 + 183 O 1 3.227451 3.224951 -0.452402 0.002501 + 184 H 4 0.413162 0.413068 0.173771 0.000094 + 185 H 4 0.415313 0.413748 0.170940 0.001565 + 186 O 1 3.197556 3.192898 -0.390454 0.004658 + 187 H 4 0.418753 0.417163 0.164083 0.001590 + 188 H 4 0.430925 0.430884 0.138191 0.000042 + 189 O 1 3.131105 3.131105 -0.262210 0.000000 + 190 H 4 0.432061 0.432061 0.135878 -0.000000 + 191 H 4 0.424385 0.424385 0.151229 0.000000 + 192 O 1 3.129658 3.129658 -0.259316 -0.000000 + 193 H 4 0.446736 0.446736 0.106527 -0.000000 + 194 H 4 0.430523 0.430523 0.138954 0.000000 + 195 O 1 3.164532 3.164532 -0.329065 -0.000000 + 196 H 4 0.417395 0.417395 0.165209 -0.000000 + 197 H 4 0.428691 0.428691 0.142618 0.000000 + 198 O 1 3.140919 3.140654 -0.281572 0.000265 + 199 H 4 0.430951 0.430842 0.138208 0.000109 + 200 H 4 0.425242 0.425172 0.149586 0.000070 + 201 O 1 3.183091 3.183114 -0.366205 -0.000023 + 202 H 4 0.417934 0.417939 0.164127 -0.000004 + 203 H 4 0.412486 0.412489 0.175025 -0.000003 + 204 O 1 3.137878 3.137828 -0.275706 0.000049 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0.00659907 + 513 1 O 0.01693322 -0.01191167 -0.00021466 + 514 4 H -0.02001725 0.00387668 0.00666150 + 515 4 H -0.00493288 0.00229819 0.00297418 + 516 1 O 0.01196791 -0.01298259 0.02614973 + 517 4 H -0.01321953 0.01016078 -0.01109702 + 518 4 H -0.00505222 -0.00764939 -0.01254163 + 519 1 O -0.02137856 0.03305617 -0.01761548 + 520 4 H 0.02908901 -0.02525367 0.00471205 + 521 4 H 0.00298260 -0.00257458 0.01117296 + 522 1 O 0.00058148 0.00004596 -0.00151481 + 523 4 H -0.01173830 0.01297254 0.00807251 + 524 4 H 0.00281503 0.00105878 0.00034465 + 525 1 O -0.00448539 0.01784336 -0.00652621 + 526 4 H -0.00195423 -0.01000583 0.01053062 + 527 4 H 0.00786470 -0.00482086 -0.00700387 + 528 1 O 0.01619895 -0.00736186 -0.01332168 + 529 4 H -0.01067543 0.00023895 -0.00029045 + 530 4 H -0.00852822 0.00818356 0.00605946 + 531 1 O -0.00845648 -0.00910580 -0.00973546 + 532 4 H 0.01008040 -0.00297242 -0.00003536 + 533 4 H 0.00392707 0.00717058 0.00354398 + SUM OF ATOMIC FORCES -0.00165843 -0.00394219 0.00023030 0.00428302 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 3 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 344.19 309.45 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126607159163E+05 -0.126606844814E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 1 + + B(1) = 2.500000 + B(2) = -2.000000 + B(3) = 0.500000 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 1 + + B(1) = 2.500000 + B(2) = -2.000000 + B(3) = 0.500000 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 7.1 0.00316984 -12624.0179979234 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.8 -12634.4531771101 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00183196 -12652.1747376811 -2.82E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.20E+00 3.7 -12655.4000289533 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.20E+00 7.3 0.00142723 -12657.3258172342 -5.15E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.16E+00 3.8 -12659.4139679666 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.16E+00 7.3 0.00083923 -12659.5880437873 -2.26E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.13E+00 3.8 -12660.2291114280 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.13E+00 7.3 0.00046064 -12660.2508107354 -6.63E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.13E+00 3.7 -12660.4541490058 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.13E+00 7.3 0.00030523 -12660.4542055455 -2.03E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.13E+00 3.7 -12660.5417585499 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.13E+00 7.3 0.00024894 -12660.5417888883 -8.76E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.11E+00 3.7 -12660.5884485563 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.11E+00 7.3 0.00022904 -12660.5903670446 -4.86E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.10E+00 3.8 -12660.6284928009 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.10E+00 7.4 0.00015511 -12660.6287039588 -3.83E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.14E+00 3.7 -12660.6509311362 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.14E+00 7.3 0.00010776 -12660.6526332097 -2.39E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.13E+00 3.7 -12660.6637398015 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.13E+00 7.3 0.00009368 -12660.6637567978 -1.11E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.11E+00 3.8 -12660.6699209569 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.11E+00 7.3 0.00008431 -12660.6703902356 -6.63E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.11E+00 3.8 -12660.6759420710 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.11E+00 7.3 0.00005467 -12660.6759479209 -5.56E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.15E+00 3.7 -12660.6789679304 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.15E+00 7.3 0.00004347 -12660.6792516124 -3.30E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.16E+00 3.8 -12660.6814240922 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.16E+00 7.3 0.00003282 -12660.6814276036 -2.18E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.11E+00 3.8 -12660.6820218966 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.11E+00 7.3 0.00002897 -12660.6822429936 -8.15E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.95E-01 3.7 -12660.6828088071 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.95E-01 7.3 0.00002084 -12660.6828157017 -5.73E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.14E+00 3.8 -12660.6832106026 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.14E+00 7.4 0.00001490 -12660.6832597987 -4.44E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.15E+00 3.7 -12660.6834954093 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.15E+00 7.3 0.00001266 -12660.6834957355 -2.36E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.11E+00 3.7 -12660.6836136006 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.11E+00 7.4 0.00001156 -12660.6836259355 -1.30E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.10E+00 3.7 -12660.6837214631 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.10E+00 7.3 0.00000833 -12660.6837228424 -9.69E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.13E+00 3.7 -12660.6837855551 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.13E+00 7.3 0.00000626 -12660.6837895959 -6.68E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.17E+00 3.8 -12660.6838350654 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.17E+00 7.3 0.00000495 -12660.6838370874 -4.75E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.14E+00 3.8 -12660.6838591425 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.14E+00 7.3 0.00000405 -12660.6838607005 -2.36E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.10E+00 3.8 -12660.6838714384 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.10E+00 7.3 0.00000372 -12660.6838726800 -1.20E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.11E+00 3.8 -12660.6838838173 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000452441438 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.01651307749671 + Hartree energy: 5808.82392724791316 + Exchange-correlation energy: -1762.43080918828673 + Dispersion energy: -1.39227031317472 + + DFT+U energy: -0.62210352292701 + + Total energy: -12660.68388381725526 + + outer SCF iter = 1 RMS gradient = 0.37E-05 energy = -12660.6838838173 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.6 0.00000336 -12660.6838839335 -1.13E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.57E-01 3.6 -12660.6838877875 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.57E-01 7.1 0.00000259 -12660.6838885316 -4.60E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.95E-01 3.6 -12660.6838923738 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.95E-01 7.1 0.00000255 -12660.6838931072 -4.58E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.96E-01 3.6 -12660.6838975852 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.96E-01 7.0 0.00000220 -12660.6838975858 -4.48E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.75E-01 3.6 -12660.6838999742 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.75E-01 7.1 0.00000156 -12660.6839001858 -2.60E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.71E-01 3.6 -12660.6839014180 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.71E-01 7.1 0.00000105 -12660.6839014217 -1.24E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.78E-01 3.6 -12660.6839020265 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.78E-01 7.1 0.00000083 -12660.6839020312 -6.10E-07 + + *** SCF run converged in 13 steps *** + + + Electronic density on regular grids: -2551.9999999999 0.0000000001 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000452441438 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.00953792499604 + Hartree energy: 5808.82995522324200 + Exchange-correlation energy: -1762.42986572780660 + Dispersion energy: -1.39227031317472 + + DFT+U energy: -0.62211802019425 + + Total energy: -12660.68390203121453 + + outer SCF iter = 2 RMS gradient = 0.83E-06 energy = -12660.6839020312 + outer SCF loop converged in 2 iterations or 63 steps + + + Integrated absolute spin density : 180.0749523899 + Ideal and single determinant S**2 : 0.000000 94.558287 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.208140 3.299902 -0.508042 -0.091763 + 2 O 1 3.182660 3.278076 -0.460736 -0.095416 + 3 O 1 3.239439 3.301461 -0.540900 -0.062022 + 4 O 1 3.239918 3.308975 -0.548893 -0.069057 + 5 O 1 3.191379 3.271093 -0.462473 -0.079714 + 6 O 1 3.239870 3.312084 -0.551954 -0.072214 + 7 O 1 3.233456 3.298510 -0.531966 -0.065054 + 8 O 1 3.211627 3.296701 -0.508328 -0.085075 + 9 O 1 3.207859 3.302586 -0.510445 -0.094727 + 10 O 1 3.237322 3.315989 -0.553311 -0.078668 + 11 O 1 3.206756 3.281626 -0.488382 -0.074870 + 12 O 1 3.221594 3.296614 -0.518208 -0.075020 + 13 O 1 3.225432 3.284647 -0.510079 -0.059215 + 14 O 1 3.207137 3.287145 -0.494282 -0.080007 + 15 O 1 3.225618 3.299239 -0.524857 -0.073620 + 16 O 1 3.211882 3.286526 -0.498408 -0.074645 + 17 Co 2 6.716671 9.516072 0.767257 -2.799401 + 18 Co 2 6.707347 9.514005 0.778649 -2.806658 + 19 Co 2 6.692426 9.502931 0.804643 -2.810506 + 20 Co 2 6.699572 9.504635 0.795793 -2.805064 + 21 Co 2 6.716511 9.519281 0.764208 -2.802770 + 22 Co 2 6.712364 9.517384 0.770252 -2.805020 + 23 Co 2 6.705449 9.522989 0.771562 -2.817541 + 24 Co 2 6.725169 9.524401 0.750430 -2.799233 + 25 Co 2 6.713239 9.522490 0.764271 -2.809251 + 26 Co 2 6.693356 9.505323 0.801320 -2.811967 + 27 Co 2 6.692929 9.503391 0.803680 -2.810462 + 28 Co 2 6.723383 9.515467 0.761150 -2.792084 + 29 Co 2 6.700345 9.505437 0.794218 -2.805092 + 30 Co 2 6.714390 9.511969 0.773641 -2.797579 + 31 Co 2 6.713747 9.513599 0.772654 -2.799851 + 32 Co 2 6.740699 9.524381 0.734920 -2.783683 + 33 O 1 3.388267 3.374139 -0.762406 0.014129 + 34 O 1 3.386387 3.382356 -0.768743 0.004031 + 35 O 1 3.375803 3.379600 -0.755403 -0.003797 + 36 O 1 3.353323 3.387818 -0.741141 -0.034496 + 37 O 1 3.374633 3.376725 -0.751358 -0.002092 + 38 O 1 3.391150 3.369766 -0.760916 0.021384 + 39 O 1 3.377779 3.383271 -0.761050 -0.005492 + 40 O 1 3.383118 3.374412 -0.757530 0.008706 + 41 O 1 3.378062 3.384391 -0.762453 -0.006328 + 42 O 1 3.381277 3.386353 -0.767630 -0.005075 + 43 O 1 3.368200 3.386460 -0.754660 -0.018260 + 44 O 1 3.369004 3.387135 -0.756139 -0.018131 + 45 O 1 3.399994 3.361120 -0.761114 0.038874 + 46 O 1 3.385219 3.369981 -0.755200 0.015238 + 47 O 1 3.398711 3.378036 -0.776747 0.020675 + 48 O 1 3.372677 3.378240 -0.750917 -0.005564 + 49 Co 3 9.510055 6.736128 0.753818 2.773927 + 50 Co 3 9.505675 6.729499 0.764826 2.776177 + 51 Co 3 9.514979 6.735308 0.749712 2.779671 + 52 Co 3 9.507315 6.737517 0.755168 2.769799 + 53 Co 3 9.514348 6.736482 0.749170 2.777866 + 54 Co 3 9.511233 6.731245 0.757523 2.779988 + 55 Co 3 9.508316 6.730039 0.761646 2.778277 + 56 Co 3 9.508833 6.736247 0.754920 2.772586 + 57 Co 3 9.506680 6.736553 0.756767 2.770127 + 58 Co 3 9.506686 6.728442 0.764872 2.778244 + 59 Co 3 9.510001 6.739566 0.750433 2.770435 + 60 Co 3 9.513090 6.736243 0.750667 2.776847 + 61 Co 3 9.508705 6.729563 0.761732 2.779142 + 62 Co 3 9.510948 6.733746 0.755306 2.777202 + 63 Co 3 9.511869 6.731465 0.756666 2.780404 + 64 Co 3 9.512628 6.756557 0.730816 2.756071 + 65 O 1 3.370143 3.378916 -0.749059 -0.008772 + 66 O 1 3.390071 3.373576 -0.763647 0.016496 + 67 O 1 3.373816 3.364108 -0.737924 0.009708 + 68 O 1 3.371711 3.379452 -0.751162 -0.007741 + 69 O 1 3.368969 3.375379 -0.744348 -0.006410 + 70 O 1 3.373329 3.390205 -0.763535 -0.016876 + 71 O 1 3.370498 3.391840 -0.762338 -0.021343 + 72 O 1 3.373147 3.381549 -0.754696 -0.008402 + 73 O 1 3.368053 3.379641 -0.747694 -0.011588 + 74 O 1 3.376699 3.375529 -0.752227 0.001170 + 75 O 1 3.380245 3.377744 -0.757989 0.002501 + 76 O 1 3.381355 3.362767 -0.744122 0.018588 + 77 O 1 3.386135 3.378438 -0.764573 0.007697 + 78 O 1 3.382994 3.372635 -0.755629 0.010358 + 79 O 1 3.385013 3.370577 -0.755590 0.014435 + 80 O 1 3.383506 3.374166 -0.757672 0.009340 + 81 Co 2 6.730088 9.510248 0.759664 -2.780160 + 82 Co 2 6.738702 9.516318 0.744979 -2.777616 + 83 Co 2 6.733691 9.506892 0.759417 -2.773200 + 84 Co 2 6.738739 9.515272 0.745989 -2.776533 + 85 Co 2 6.741563 9.515408 0.743028 -2.773845 + 86 Co 2 6.729415 9.512772 0.757812 -2.783357 + 87 Co 2 6.738773 9.513447 0.747780 -2.774673 + 88 Co 2 6.726188 9.510517 0.763295 -2.784329 + 89 Co 2 6.722904 9.506446 0.770650 -2.783542 + 90 Co 2 6.734035 9.509716 0.756249 -2.775682 + 91 Co 2 6.752143 9.517911 0.729946 -2.765768 + 92 Co 2 6.730455 9.508615 0.760930 -2.778160 + 93 Co 2 6.741356 9.514292 0.744352 -2.772937 + 94 Co 2 6.729460 9.513262 0.757278 -2.783803 + 95 Co 2 6.730033 9.507369 0.762598 -2.777336 + 96 Co 2 6.731584 9.506991 0.761425 -2.775407 + 97 O 1 3.384622 3.366641 -0.751263 0.017980 + 98 O 1 3.392143 3.351431 -0.743574 0.040712 + 99 O 1 3.375718 3.391624 -0.767341 -0.015906 + 100 O 1 3.371442 3.377619 -0.749061 -0.006177 + 101 O 1 3.379103 3.388579 -0.767681 -0.009476 + 102 O 1 3.374457 3.389791 -0.764248 -0.015334 + 103 O 1 3.378691 3.376540 -0.755231 0.002151 + 104 O 1 3.388715 3.359469 -0.748184 0.029245 + 105 O 1 3.387562 3.357944 -0.745506 0.029618 + 106 O 1 3.386140 3.379691 -0.765831 0.006448 + 107 O 1 3.397123 3.371456 -0.768579 0.025667 + 108 O 1 3.376559 3.377535 -0.754095 -0.000976 + 109 O 1 3.378056 3.374483 -0.752539 0.003573 + 110 O 1 3.399676 3.372009 -0.771685 0.027666 + 111 O 1 3.382713 3.388733 -0.771446 -0.006019 + 112 O 1 3.356129 3.400039 -0.756168 -0.043910 + 113 Co 3 9.517623 6.723626 0.758751 2.793997 + 114 Co 3 9.514019 6.720518 0.765462 2.793501 + 115 Co 3 9.513872 6.707387 0.778742 2.806485 + 116 Co 3 9.521494 6.726706 0.751800 2.794787 + 117 Co 3 9.515307 6.700284 0.784409 2.815023 + 118 Co 3 9.508356 6.690235 0.801409 2.818121 + 119 Co 3 9.537947 6.749035 0.713018 2.788912 + 120 Co 3 9.493283 6.672383 0.834334 2.820900 + 121 Co 3 9.508741 6.713723 0.777537 2.795018 + 122 Co 3 9.506476 6.699876 0.793648 2.806600 + 123 Co 3 9.521168 6.718239 0.760593 2.802930 + 124 Co 3 9.518922 6.717775 0.763303 2.801146 + 125 Co 3 9.512648 6.719637 0.767715 2.793010 + 126 Co 3 9.516468 6.725276 0.758256 2.791192 + 127 Co 3 9.501931 6.686300 0.811769 2.815630 + 128 Co 3 9.513003 6.711104 0.775893 2.801899 + 129 O 1 3.165096 3.150374 -0.315469 0.014722 + 130 O 1 3.279155 3.193034 -0.472190 0.086121 + 131 O 1 3.289363 3.195795 -0.485159 0.093568 + 132 O 1 3.289330 3.230322 -0.519652 0.059008 + 133 O 1 3.293807 3.211989 -0.505795 0.081818 + 134 O 1 3.296374 3.215287 -0.511661 0.081087 + 135 O 1 3.297892 3.202968 -0.500861 0.094924 + 136 O 1 3.292476 3.211376 -0.503852 0.081100 + 137 O 1 3.276439 3.211983 -0.488422 0.064456 + 138 O 1 3.305380 3.222155 -0.527535 0.083224 + 139 O 1 3.290278 3.240430 -0.530708 0.049848 + 140 O 1 3.280234 3.199553 -0.479787 0.080681 + 141 O 1 3.308652 3.222572 -0.531224 0.086080 + 142 O 1 3.292765 3.226094 -0.518858 0.066671 + 143 O 1 3.309282 3.221520 -0.530803 0.087762 + 144 O 1 3.305690 3.238005 -0.543695 0.067685 + 145 H 4 0.430653 0.434642 0.134705 -0.003988 + 146 H 4 0.433481 0.437208 0.129312 -0.003727 + 147 H 4 0.434867 0.440819 0.124314 -0.005952 + 148 H 4 0.423964 0.431213 0.144823 -0.007248 + 149 H 4 0.429716 0.438348 0.131936 -0.008633 + 150 H 4 0.437411 0.443036 0.119553 -0.005625 + 151 H 4 0.440089 0.445167 0.114743 -0.005078 + 152 H 4 0.427547 0.430668 0.141785 -0.003120 + 153 H 4 0.428776 0.432647 0.138577 -0.003871 + 154 H 4 0.416023 0.419423 0.164553 -0.003400 + 155 H 4 0.421839 0.428101 0.150060 -0.006261 + 156 H 4 0.424171 0.431529 0.144300 -0.007358 + 157 H 4 0.441753 0.450939 0.107308 -0.009186 + 158 H 4 0.418013 0.425916 0.156071 -0.007903 + 159 H 4 0.440966 0.445484 0.113550 -0.004518 + 160 H 4 0.436688 0.444935 0.118377 -0.008247 + 161 H 4 0.431102 0.426858 0.142041 0.004244 + 162 H 4 0.432017 0.427957 0.140026 0.004060 + 163 H 4 0.434269 0.427610 0.138120 0.006659 + 164 H 4 0.433269 0.423237 0.143495 0.010032 + 165 H 4 0.446677 0.439723 0.113600 0.006954 + 166 H 4 0.426068 0.422098 0.151834 0.003971 + 167 H 4 0.431687 0.426396 0.141917 0.005291 + 168 H 4 0.429119 0.423362 0.147518 0.005757 + 169 H 4 0.437794 0.430751 0.131454 0.007043 + 170 H 4 0.423354 0.417503 0.159143 0.005851 + 171 H 4 0.441785 0.432928 0.125287 0.008857 + 172 H 4 0.436990 0.434654 0.128355 0.002336 + 173 H 4 0.423560 0.420674 0.155766 0.002886 + 174 H 4 0.439050 0.434529 0.126421 0.004522 + 175 H 4 0.429589 0.424826 0.145585 0.004762 + 176 H 4 0.426271 0.420452 0.153277 0.005819 + 177 O 1 3.145539 3.145363 -0.290903 0.000176 + 178 H 4 0.436034 0.435966 0.128000 0.000067 + 179 H 4 0.424384 0.424298 0.151318 0.000086 + 180 O 1 3.165759 3.165891 -0.331650 -0.000132 + 181 H 4 0.414461 0.414512 0.171026 -0.000051 + 182 H 4 0.422584 0.422739 0.154677 -0.000156 + 183 O 1 3.283393 3.281456 -0.564849 0.001937 + 184 H 4 0.429363 0.429174 0.141463 0.000189 + 185 H 4 0.424080 0.421801 0.154119 0.002279 + 186 O 1 3.174955 3.173140 -0.348096 0.001815 + 187 H 4 0.429787 0.429034 0.141179 0.000753 + 188 H 4 0.418825 0.418812 0.162362 0.000013 + 189 O 1 3.111578 3.111578 -0.223157 0.000000 + 190 H 4 0.424210 0.424210 0.151580 -0.000000 + 191 H 4 0.424942 0.424942 0.150117 0.000000 + 192 O 1 3.139669 3.139669 -0.279337 -0.000000 + 193 H 4 0.411059 0.411059 0.177882 0.000000 + 194 H 4 0.424985 0.424985 0.150031 -0.000000 + 195 O 1 3.127662 3.127662 -0.255325 0.000000 + 196 H 4 0.426775 0.426775 0.146450 -0.000000 + 197 H 4 0.431382 0.431382 0.137237 -0.000000 + 198 O 1 3.149402 3.149316 -0.298718 0.000086 + 199 H 4 0.430945 0.430875 0.138181 0.000070 + 200 H 4 0.423629 0.423548 0.152823 0.000082 + 201 O 1 3.160932 3.160944 -0.321876 -0.000012 + 202 H 4 0.420953 0.420956 0.158090 -0.000003 + 203 H 4 0.414586 0.414586 0.170828 -0.000000 + 204 O 1 3.134463 3.134428 -0.268891 0.000034 + 205 H 4 0.438102 0.438078 0.123820 0.000025 + 206 H 4 0.421178 0.421173 0.157649 0.000005 + 207 O 1 3.140468 3.140469 -0.280936 -0.000001 + 208 H 4 0.420938 0.420939 0.158123 -0.000001 + 209 H 4 0.425197 0.425200 0.149603 -0.000003 + 210 O 1 3.122213 3.122213 -0.244426 0.000000 + 211 H 4 0.432625 0.432625 0.134749 -0.000000 + 212 H 4 0.433208 0.433208 0.133585 -0.000000 + 213 O 1 3.158793 3.160905 -0.319698 -0.002113 + 214 H 4 0.425144 0.427017 0.147840 -0.001873 + 215 H 4 0.432953 0.432977 0.134070 -0.000024 + 216 O 1 3.160165 3.160165 -0.320330 -0.000000 + 217 H 4 0.432091 0.432091 0.135819 -0.000000 + 218 H 4 0.409722 0.409722 0.180557 0.000000 + 219 O 1 3.185421 3.185061 -0.370482 0.000360 + 220 H 4 0.429965 0.429939 0.140096 0.000025 + 221 H 4 0.415286 0.415270 0.169444 0.000016 + 222 O 1 3.157798 3.157798 -0.315596 -0.000000 + 223 H 4 0.434875 0.434875 0.130250 -0.000000 + 224 H 4 0.432599 0.432599 0.134802 0.000000 + 225 O 1 3.145670 3.145670 -0.291340 0.000000 + 226 H 4 0.433714 0.433714 0.132572 -0.000000 + 227 H 4 0.435362 0.435362 0.129276 -0.000000 + 228 O 1 3.141200 3.141195 -0.282395 0.000005 + 229 H 4 0.416239 0.416238 0.167523 0.000001 + 230 H 4 0.430611 0.430610 0.138779 0.000001 + 231 O 1 3.158862 3.158862 -0.317725 -0.000000 + 232 H 4 0.429510 0.429510 0.140980 -0.000000 + 233 H 4 0.415697 0.415697 0.168605 -0.000000 + 234 O 1 3.147764 3.147764 -0.295529 0.000000 + 235 H 4 0.439928 0.439928 0.120144 -0.000000 + 236 H 4 0.410290 0.410290 0.179421 -0.000000 + 237 O 1 3.144481 3.144468 -0.288950 0.000013 + 238 H 4 0.419670 0.419670 0.160660 -0.000001 + 239 H 4 0.421876 0.421875 0.156249 0.000001 + 240 O 1 3.142640 3.142651 -0.285291 -0.000011 + 241 H 4 0.409999 0.409999 0.180002 -0.000001 + 242 H 4 0.398215 0.398215 0.203570 -0.000000 + 243 O 1 3.119211 3.119176 -0.238387 0.000035 + 244 H 4 0.420171 0.420171 0.159658 -0.000001 + 245 H 4 0.428860 0.428831 0.142309 0.000029 + 246 O 1 3.152373 3.152373 -0.304747 0.000000 + 247 H 4 0.418619 0.418619 0.162762 -0.000000 + 248 H 4 0.417997 0.417997 0.164007 0.000000 + 249 O 1 3.148245 3.148245 -0.296490 -0.000000 + 250 H 4 0.432242 0.432242 0.135516 0.000000 + 251 H 4 0.419255 0.419255 0.161491 -0.000000 + 252 O 1 3.129674 3.129674 -0.259347 -0.000000 + 253 H 4 0.428568 0.428568 0.142863 -0.000000 + 254 H 4 0.439898 0.439898 0.120205 0.000000 + 255 O 1 3.130595 3.130595 -0.261190 -0.000000 + 256 H 4 0.438132 0.438132 0.123736 -0.000000 + 257 H 4 0.433315 0.433315 0.133370 0.000000 + 258 O 1 3.157692 3.157692 -0.315383 0.000000 + 259 H 4 0.415158 0.415158 0.169685 0.000000 + 260 H 4 0.433646 0.433646 0.132708 -0.000000 + 261 O 1 3.133811 3.133811 -0.267621 0.000000 + 262 H 4 0.413678 0.413678 0.172644 0.000000 + 263 H 4 0.432998 0.432998 0.134005 -0.000000 + 264 O 1 3.135306 3.135306 -0.270612 -0.000000 + 265 H 4 0.432378 0.432378 0.135244 0.000000 + 266 H 4 0.421615 0.421615 0.156770 0.000000 + 267 O 1 3.159093 3.159093 -0.318186 -0.000000 + 268 H 4 0.403735 0.403735 0.192530 -0.000000 + 269 H 4 0.429854 0.429855 0.140291 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291 O 1 3.180305 3.180305 -0.360610 0.000000 + 292 H 4 0.418063 0.418063 0.163874 0.000000 + 293 H 4 0.408871 0.408871 0.182259 0.000000 + 294 O 1 3.169243 3.169243 -0.338486 0.000000 + 295 H 4 0.425403 0.425403 0.149194 -0.000000 + 296 H 4 0.415767 0.415767 0.168466 -0.000000 + 297 O 1 3.156982 3.157073 -0.314055 -0.000090 + 298 H 4 0.439849 0.439889 0.120262 -0.000041 + 299 H 4 0.423858 0.423898 0.152243 -0.000040 + 300 O 1 3.138294 3.138294 -0.276588 0.000000 + 301 H 4 0.424179 0.424179 0.151642 -0.000000 + 302 H 4 0.427561 0.427561 0.144879 -0.000000 + 303 O 1 3.127967 3.127967 -0.255933 -0.000000 + 304 H 4 0.436839 0.436839 0.126322 -0.000000 + 305 H 4 0.421347 0.421347 0.157306 -0.000000 + 306 O 1 3.144260 3.144260 -0.288521 -0.000000 + 307 H 4 0.433098 0.433098 0.133804 -0.000000 + 308 H 4 0.433728 0.433728 0.132543 -0.000000 + 309 O 1 3.158282 3.158282 -0.316564 0.000000 + 310 H 4 0.428140 0.428140 0.143719 -0.000000 + 311 H 4 0.424406 0.424406 0.151189 -0.000000 + 312 O 1 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0.02431369 0.00381547 0.01585876 + 514 4 H -0.01208567 -0.01010774 -0.00691017 + 515 4 H 0.00234734 0.00076485 -0.01042668 + 516 1 O -0.02209585 0.03620027 0.02216803 + 517 4 H 0.00447585 -0.00747429 0.00144018 + 518 4 H 0.01496129 -0.02244178 -0.01855854 + 519 1 O -0.00712013 -0.01713764 0.01802071 + 520 4 H 0.01718521 -0.00213183 0.00830512 + 521 4 H 0.00430809 0.01321249 -0.01800544 + 522 1 O -0.01912135 0.02517712 0.01525266 + 523 4 H 0.02073051 -0.00992346 -0.00474091 + 524 4 H 0.00812787 -0.02009189 -0.01079509 + 525 1 O 0.00540079 -0.01458465 0.00458991 + 526 4 H 0.00000025 0.00678548 0.00713933 + 527 4 H -0.00686968 0.00363439 -0.00799711 + 528 1 O 0.01141437 0.00483447 -0.00185039 + 529 4 H -0.01471568 -0.01386768 -0.01303029 + 530 4 H 0.00298775 0.00479702 0.00503834 + 531 1 O 0.00113371 0.00077777 0.01576818 + 532 4 H 0.00006103 -0.00250770 -0.02277178 + 533 4 H 0.00607887 -0.00221506 0.01224952 + SUM OF ATOMIC FORCES 0.00170328 -0.00676148 -0.00184343 0.00721228 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 4 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 365.78 328.22 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606839025E+05 -0.126606842884E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 2 + + B(1) = 2.800000 + B(2) = -2.800000 + B(3) = 1.200000 + B(4) = -0.200000 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 2 + + B(1) = 2.800000 + B(2) = -2.800000 + B(3) = 1.200000 + B(4) = -0.200000 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 7.2 0.00372550 -12608.2368182468 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.8 -12622.6834649077 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00219538 -12647.8383273543 -3.96E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.19E+00 3.7 -12651.7362023332 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.19E+00 7.3 0.00192334 -12654.9622979084 -7.12E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.15E+00 3.7 -12658.4455679076 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.15E+00 7.3 0.00109462 -12658.8842104121 -3.92E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.13E+00 3.8 -12659.9768682441 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.13E+00 7.3 0.00059783 -12659.9925516758 -1.11E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.14E+00 3.8 -12660.3396878537 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.14E+00 7.3 0.00036672 -12660.3403828475 -3.48E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.15E+00 3.7 -12660.4847009923 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.15E+00 7.3 0.00030146 -12660.4861451240 -1.46E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.18E+00 3.7 -12660.6006150469 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.18E+00 7.3 0.00023440 -12660.6036565198 -1.18E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.14E+00 3.8 -12660.6543116593 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.14E+00 7.3 0.00015000 -12660.6587527047 -5.51E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.14E+00 3.8 -12660.6819817404 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.14E+00 7.3 0.00011125 -12660.6819956462 -2.32E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.17E+00 3.8 -12660.6969702851 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.17E+00 7.3 0.00009112 -12660.6974218418 -1.54E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.16E+00 3.7 -12660.7067406825 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.16E+00 7.3 0.00006427 -12660.7068361853 -9.41E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.16E+00 3.7 -12660.7114968378 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.16E+00 7.3 0.00004894 -12660.7114968803 -4.66E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.15E+00 3.8 -12660.7141196540 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.15E+00 7.3 0.00003479 -12660.7141220171 -2.63E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.15E+00 3.8 -12660.7154536865 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.15E+00 7.3 0.00002555 -12660.7154537022 -1.33E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.16E+00 3.7 -12660.7161949780 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.16E+00 7.3 0.00001845 -12660.7161957300 -7.42E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.16E+00 3.8 -12660.7165767204 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.16E+00 7.3 0.00001449 -12660.7165768025 -3.81E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.17E+00 3.8 -12660.7168318363 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.17E+00 7.3 0.00001141 -12660.7168336601 -2.57E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.16E+00 3.8 -12660.7169809157 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.16E+00 7.3 0.00000840 -12660.7169817547 -1.48E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.17E+00 3.8 -12660.7170655161 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.17E+00 7.3 0.00000673 -12660.7170656795 -8.39E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.17E+00 3.8 -12660.7171212708 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.17E+00 7.3 0.00000547 -12660.7171213285 -5.56E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.16E+00 3.8 -12660.7171542409 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.16E+00 7.3 0.00000399 -12660.7171546043 -3.33E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.16E+00 3.7 -12660.7171731961 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.16E+00 7.3 0.00000318 -12660.7171732451 -1.86E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.17E+00 3.7 -12660.7171856021 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.17E+00 7.3 0.00000254 -12660.7171856266 -1.24E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.16E+00 3.7 -12660.7171931938 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.16E+00 7.3 0.00000198 -12660.7171932096 -7.58E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.17E+00 3.7 -12660.7171978722 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000489942342 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.63356095958443 + Hartree energy: 5808.33170596146192 + Exchange-correlation energy: -1762.59214886067639 + Dispersion energy: -1.38593652442628 + + DFT+U energy: -0.62523866488078 + + Total energy: -12660.71719787221082 + + outer SCF iter = 1 RMS gradient = 0.20E-05 energy = -12660.7171978722 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.4 0.00000211 -12660.7171978734 -4.66E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.53E-01 3.6 -12660.7171991156 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.53E-01 7.1 0.00000158 -12660.7171995549 -1.68E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.98E-01 3.6 -12660.7172009415 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.98E-01 7.0 0.00000156 -12660.7172013125 -1.76E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.98E-01 3.6 -12660.7172030225 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.98E-01 7.0 0.00000142 -12660.7172030225 -1.71E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.74E-01 3.6 -12660.7172039794 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.74E-01 7.1 0.00000105 -12660.7172040926 -1.07E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.69E-01 3.6 -12660.7172046321 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.69E-01 7.1 0.00000072 -12660.7172046352 -5.43E-07 + + *** SCF run converged in 11 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000489942342 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.63683516848050 + Hartree energy: 5808.32879853244322 + Exchange-correlation energy: -1762.59253219569064 + Dispersion energy: -1.38593652442628 + + DFT+U energy: -0.62522887272163 + + Total energy: -12660.71720463518977 + + outer SCF iter = 2 RMS gradient = 0.72E-06 energy = -12660.7172046352 + outer SCF loop converged in 2 iterations or 61 steps + + + Integrated absolute spin density : 180.0904504662 + Ideal and single determinant S**2 : 0.000000 94.560306 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.220617 3.300708 -0.521324 -0.080091 + 2 O 1 3.205782 3.288871 -0.494653 -0.083089 + 3 O 1 3.197236 3.277399 -0.474635 -0.080163 + 4 O 1 3.207667 3.286361 -0.494028 -0.078693 + 5 O 1 3.207641 3.280591 -0.488231 -0.072950 + 6 O 1 3.182219 3.277163 -0.459383 -0.094944 + 7 O 1 3.213055 3.289033 -0.502087 -0.075978 + 8 O 1 3.232014 3.305498 -0.537512 -0.073484 + 9 O 1 3.212996 3.295925 -0.508921 -0.082929 + 10 O 1 3.226349 3.300537 -0.526886 -0.074188 + 11 O 1 3.219344 3.298628 -0.517972 -0.079285 + 12 O 1 3.206044 3.283228 -0.489272 -0.077184 + 13 O 1 3.234764 3.293138 -0.527902 -0.058375 + 14 O 1 3.204037 3.293888 -0.497925 -0.089851 + 15 O 1 3.202437 3.272362 -0.474799 -0.069924 + 16 O 1 3.251669 3.300622 -0.552291 -0.048953 + 17 Co 2 6.725352 9.516158 0.758490 -2.790806 + 18 Co 2 6.702373 9.510711 0.786916 -2.808338 + 19 Co 2 6.710142 9.512395 0.777463 -2.802252 + 20 Co 2 6.697878 9.509589 0.792533 -2.811711 + 21 Co 2 6.722259 9.519469 0.758272 -2.797210 + 22 Co 2 6.708127 9.518060 0.773812 -2.809933 + 23 Co 2 6.694878 9.518896 0.786226 -2.824017 + 24 Co 2 6.715242 9.513411 0.771347 -2.798170 + 25 Co 2 6.700911 9.513633 0.785456 -2.812722 + 26 Co 2 6.728395 9.517965 0.753640 -2.789570 + 27 Co 2 6.704003 9.513793 0.782205 -2.809790 + 28 Co 2 6.710472 9.509235 0.780294 -2.798763 + 29 Co 2 6.711370 9.515811 0.772819 -2.804441 + 30 Co 2 6.720053 9.514413 0.765534 -2.794361 + 31 Co 2 6.691952 9.509078 0.798970 -2.817126 + 32 Co 2 6.709882 9.510606 0.779512 -2.800724 + 33 O 1 3.392348 3.382118 -0.774467 0.010230 + 34 O 1 3.360639 3.384497 -0.745135 -0.023858 + 35 O 1 3.374730 3.394032 -0.768762 -0.019302 + 36 O 1 3.383226 3.373561 -0.756787 0.009666 + 37 O 1 3.392800 3.368317 -0.761117 0.024483 + 38 O 1 3.387539 3.366060 -0.753598 0.021479 + 39 O 1 3.368363 3.375062 -0.743425 -0.006699 + 40 O 1 3.370238 3.387711 -0.757949 -0.017473 + 41 O 1 3.371244 3.382934 -0.754178 -0.011691 + 42 O 1 3.384029 3.378470 -0.762499 0.005559 + 43 O 1 3.367895 3.382254 -0.750149 -0.014360 + 44 O 1 3.383794 3.383791 -0.767585 0.000003 + 45 O 1 3.388825 3.364692 -0.753517 0.024132 + 46 O 1 3.389657 3.378752 -0.768409 0.010905 + 47 O 1 3.396987 3.371957 -0.768944 0.025031 + 48 O 1 3.390734 3.385178 -0.775912 0.005556 + 49 Co 3 9.507162 6.730789 0.762049 2.776373 + 50 Co 3 9.502650 6.731111 0.766239 2.771539 + 51 Co 3 9.518477 6.742087 0.739436 2.776390 + 52 Co 3 9.513735 6.730328 0.755937 2.783407 + 53 Co 3 9.511138 6.744131 0.744731 2.767007 + 54 Co 3 9.506858 6.730600 0.762542 2.776258 + 55 Co 3 9.504709 6.727210 0.768081 2.777499 + 56 Co 3 9.511305 6.734803 0.753892 2.776502 + 57 Co 3 9.511893 6.726012 0.762095 2.785881 + 58 Co 3 9.509138 6.736491 0.754371 2.772647 + 59 Co 3 9.512760 6.734798 0.752442 2.777962 + 60 Co 3 9.510381 6.725299 0.764320 2.785082 + 61 Co 3 9.508488 6.733658 0.757855 2.774830 + 62 Co 3 9.512588 6.729032 0.758380 2.783556 + 63 Co 3 9.512429 6.735869 0.751702 2.776560 + 64 Co 3 9.510954 6.741931 0.747116 2.769023 + 65 O 1 3.376761 3.378997 -0.755758 -0.002236 + 66 O 1 3.377518 3.366614 -0.744132 0.010903 + 67 O 1 3.386320 3.370881 -0.757201 0.015439 + 68 O 1 3.370327 3.386187 -0.756514 -0.015860 + 69 O 1 3.375640 3.382907 -0.758547 -0.007267 + 70 O 1 3.377108 3.382778 -0.759886 -0.005670 + 71 O 1 3.368026 3.391866 -0.759892 -0.023840 + 72 O 1 3.375803 3.378842 -0.754645 -0.003039 + 73 O 1 3.362601 3.396462 -0.759063 -0.033861 + 74 O 1 3.371488 3.389271 -0.760759 -0.017782 + 75 O 1 3.377602 3.381502 -0.759104 -0.003900 + 76 O 1 3.372536 3.381778 -0.754314 -0.009242 + 77 O 1 3.362792 3.383040 -0.745833 -0.020248 + 78 O 1 3.382919 3.381096 -0.764015 0.001823 + 79 O 1 3.380615 3.373360 -0.753975 0.007255 + 80 O 1 3.394934 3.367226 -0.762160 0.027708 + 81 Co 2 6.726228 9.506810 0.766963 -2.780582 + 82 Co 2 6.733596 9.514420 0.751985 -2.780824 + 83 Co 2 6.739117 9.506773 0.754110 -2.767655 + 84 Co 2 6.737997 9.515784 0.746219 -2.777787 + 85 Co 2 6.731523 9.508344 0.760132 -2.776821 + 86 Co 2 6.737834 9.513369 0.748797 -2.775535 + 87 Co 2 6.733936 9.515591 0.750473 -2.781655 + 88 Co 2 6.737763 9.516264 0.745974 -2.778501 + 89 Co 2 6.727415 9.505136 0.767449 -2.777722 + 90 Co 2 6.731460 9.505476 0.763064 -2.774015 + 91 Co 2 6.732543 9.512968 0.754489 -2.780425 + 92 Co 2 6.730450 9.509514 0.760036 -2.779064 + 93 Co 2 6.738417 9.509715 0.751868 -2.771297 + 94 Co 2 6.727184 9.511242 0.761574 -2.784058 + 95 Co 2 6.727590 9.506180 0.766230 -2.778590 + 96 Co 2 6.733685 9.509463 0.756851 -2.775778 + 97 O 1 3.379261 3.366309 -0.745569 0.012952 + 98 O 1 3.386033 3.379214 -0.765247 0.006819 + 99 O 1 3.385423 3.372877 -0.758300 0.012545 + 100 O 1 3.371985 3.386518 -0.758502 -0.014533 + 101 O 1 3.392340 3.373826 -0.766166 0.018514 + 102 O 1 3.379537 3.386963 -0.766500 -0.007426 + 103 O 1 3.377575 3.382717 -0.760292 -0.005141 + 104 O 1 3.398636 3.340319 -0.738955 0.058317 + 105 O 1 3.379167 3.373759 -0.752926 0.005408 + 106 O 1 3.386966 3.386745 -0.773711 0.000221 + 107 O 1 3.386222 3.376752 -0.762974 0.009471 + 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0.05899156 -0.01477726 + 411 1 O 0.01429420 -0.00272764 0.01704753 + 412 4 H -0.01175536 -0.00428876 -0.00664421 + 413 4 H -0.00156862 0.00796730 0.00112774 + 414 1 O -0.02199459 0.00787640 0.03495353 + 415 4 H 0.01404899 -0.01989208 -0.03736201 + 416 4 H 0.00333961 0.01224208 -0.00197033 + 417 1 O 0.03375598 0.02978453 0.00383642 + 418 4 H -0.00769486 0.00011049 -0.01563295 + 419 4 H -0.02467340 -0.03235510 0.01476951 + 420 1 O -0.02018256 -0.00337045 -0.00183847 + 421 4 H 0.01389163 -0.00365711 0.00661883 + 422 4 H 0.00174512 0.00642587 -0.00541746 + 423 1 O -0.00773537 -0.03409647 -0.02441324 + 424 4 H 0.01169348 -0.00092523 0.01197783 + 425 4 H -0.00584700 0.02738916 0.01660963 + 426 1 O -0.02854854 -0.03171561 -0.04104198 + 427 4 H 0.00251215 0.00541546 0.03651090 + 428 4 H 0.02247484 0.01064732 -0.00642104 + 429 1 O 0.00296391 0.04626714 -0.02293739 + 430 4 H -0.00799776 -0.02462059 0.02278900 + 431 4 H 0.00294572 -0.02088793 -0.01100846 + 432 1 O 0.00250998 -0.01413870 -0.01716083 + 433 4 H -0.00049625 0.00022192 -0.00410510 + 434 4 H 0.00161616 0.00328602 0.00709503 + 435 1 O 0.00643920 -0.00657492 -0.00616160 + 436 4 H 0.00373682 -0.00018067 0.01041922 + 437 4 H 0.00227921 0.00680209 0.00490781 + 438 1 O -0.01726490 0.01453572 -0.00404966 + 439 4 H 0.01109749 -0.00556969 0.01411158 + 440 4 H 0.00473679 -0.01353972 -0.00852076 + 441 1 O -0.00700482 0.01006416 0.01397993 + 442 4 H 0.00869997 0.00394383 0.00425166 + 443 4 H 0.00473595 -0.01359825 -0.01755164 + 444 1 O -0.01304925 0.00644184 -0.02289399 + 445 4 H 0.00123927 -0.00119748 0.00740983 + 446 4 H 0.01001241 -0.00026524 0.01268467 + 447 1 O 0.02980121 -0.01134176 -0.04693788 + 448 4 H -0.01852434 -0.01161122 0.01607659 + 449 4 H -0.00205804 0.01334453 0.01104872 + 450 1 O -0.04962149 0.00178971 -0.01384609 + 451 4 H 0.01128513 0.00138474 0.00525620 + 452 4 H 0.03878410 0.00255765 0.01801310 + 453 1 O 0.02411776 0.00961804 -0.03085434 + 454 4 H -0.01548649 -0.01033991 0.01831612 + 455 4 H -0.01325736 0.00106503 0.00979405 + 456 1 O -0.00999503 0.00300001 -0.05023140 + 457 4 H -0.02066436 0.01029475 0.03203648 + 458 4 H 0.03748786 -0.01808238 0.02077986 + 459 1 O -0.01701713 0.00883922 0.01579898 + 460 4 H 0.00865875 -0.01218278 -0.00953275 + 461 4 H 0.00392180 0.00329116 -0.01370661 + 462 1 O -0.04422484 -0.01170714 -0.02455665 + 463 4 H -0.00338720 0.00599087 -0.00432160 + 464 4 H 0.04379964 0.01225577 0.02181541 + 465 1 O 0.03064680 0.00668941 0.01268536 + 466 4 H -0.02541177 -0.00311190 -0.00622003 + 467 4 H 0.00240576 -0.01405198 -0.00738704 + 468 1 O 0.00561784 0.00986131 -0.01040904 + 469 4 H -0.00324844 -0.01870784 0.00961118 + 470 4 H -0.00061216 0.01089159 -0.00022288 + 471 1 O 0.01970420 -0.02041692 -0.01322989 + 472 4 H -0.02214844 0.00188311 -0.01051655 + 473 4 H -0.00084733 0.01247487 0.01788703 + 474 1 O -0.00150044 -0.02890293 0.00852581 + 475 4 H -0.00077864 -0.00000997 -0.00307169 + 476 4 H -0.00054769 0.02685327 -0.00645118 + 477 1 O -0.02442389 -0.00317853 0.02105942 + 478 4 H 0.00767379 0.00197153 -0.00619539 + 479 4 H 0.01870067 0.00699559 -0.00636842 + 480 1 O 0.00020708 -0.02316061 0.01305055 + 481 4 H 0.01099855 0.00446783 -0.01268874 + 482 4 H -0.01159208 0.01674684 -0.00033630 + 483 1 O 0.01223039 0.02231662 0.02352078 + 484 4 H -0.00642491 -0.00554610 -0.00757417 + 485 4 H -0.00525746 -0.01563578 -0.01380344 + 486 1 O 0.00559891 -0.00134174 0.02463062 + 487 4 H 0.00063917 -0.00476837 -0.01935644 + 488 4 H -0.00448560 0.00214046 -0.01406319 + 489 1 O -0.01086962 0.00403831 0.00345053 + 490 4 H 0.00909780 0.00939114 -0.00132681 + 491 4 H -0.00248078 -0.01037802 0.00081702 + 492 1 O -0.02967674 0.00564727 -0.01611546 + 493 4 H 0.02006023 -0.00581865 0.00995139 + 494 4 H 0.01247528 -0.00709374 0.01027463 + 495 1 O -0.02609617 0.02008310 -0.05153554 + 496 4 H -0.00095864 -0.01598112 0.04308294 + 497 4 H 0.02676949 -0.00285033 0.00801861 + 498 1 O -0.02011533 0.01593497 -0.00586561 + 499 4 H 0.02326044 -0.01246962 0.00872558 + 500 4 H -0.00401861 0.00018549 -0.00088909 + 501 1 O -0.02864719 -0.01840092 -0.01106410 + 502 4 H 0.00438973 0.01389988 -0.00853708 + 503 4 H 0.02906312 0.00364813 0.03680202 + 504 1 O -0.00773092 0.00123737 -0.02496411 + 505 4 H 0.00571714 0.00157595 0.00576777 + 506 4 H -0.00222436 -0.00140373 0.00986249 + 507 1 O 0.00612817 0.01294911 -0.01932358 + 508 4 H 0.00029438 -0.00393148 0.00607838 + 509 4 H -0.00338326 -0.00786744 0.01690668 + 510 1 O 0.02283354 0.01130051 0.04457470 + 511 4 H 0.00037982 0.00388094 -0.02091778 + 512 4 H -0.02121046 -0.01204983 -0.02973449 + 513 1 O 0.02019545 -0.00841162 -0.00434639 + 514 4 H -0.02596958 0.01047005 0.00200855 + 515 4 H 0.00392930 -0.00316453 0.00262412 + 516 1 O 0.00924894 0.03313373 0.01205440 + 517 4 H -0.01057527 -0.00326369 -0.00030200 + 518 4 H -0.00649100 -0.02671439 -0.01046979 + 519 1 O 0.00627154 -0.01439237 0.00936005 + 520 4 H -0.00922970 0.00813330 -0.01143476 + 521 4 H 0.00722826 0.00894791 -0.00029991 + 522 1 O 0.01714169 0.01131014 0.01073182 + 523 4 H -0.02307594 0.00509438 -0.00877027 + 524 4 H 0.00170544 -0.01415268 -0.00146892 + 525 1 O -0.00189467 -0.00840944 -0.02077622 + 526 4 H -0.00493239 -0.00190349 0.00360781 + 527 4 H 0.00479977 0.01157353 0.01760464 + 528 1 O 0.02183964 0.02388198 0.03169726 + 529 4 H 0.00006213 -0.01764433 -0.02401021 + 530 4 H -0.01847587 -0.01241600 -0.01330723 + 531 1 O 0.00310429 -0.01185412 -0.01199904 + 532 4 H 0.01127147 0.00894781 0.00692088 + 533 4 H -0.01443309 0.00446025 0.01296366 + SUM OF ATOMIC FORCES -0.00883770 0.00235455 0.00171555 0.00930548 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 5 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 355.40 335.02 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126607172049E+05 -0.126606925176E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.0 0.00365437 -12587.8285856163 -1.26E+04 + 2 OT LS 0.32E+00 3.8 -12602.1425090653 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00217634 -12632.3713985151 -4.45E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.54E+00 3.7 -12647.6182983580 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.54E+00 7.4 0.00176056 -12650.2292819383 -1.79E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.24E+00 3.8 -12647.6695042289 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.24E+00 7.3 0.00090693 -12655.9541002525 -5.72E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.54E+00 3.8 -12658.1962134328 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.54E+00 7.3 0.00123647 -12657.8344630851 -1.88E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.27E-01 3.8 -12645.5866024683 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.27E-01 7.4 0.00122928 -12657.8399648385 -5.50E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.11E+00 3.8 -12658.3863031327 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.11E+00 7.3 0.00057192 -12659.4702809822 -1.63E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.28E+00 3.8 -12659.8798528217 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.28E+00 7.3 0.00056785 -12660.0686904224 -5.98E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.11E+00 3.8 -12659.7263639611 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.11E+00 7.4 0.00041308 -12660.2928595672 -2.24E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.84E-01 3.8 -12660.3908140159 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.84E-01 7.3 0.00035839 -12660.3993672589 -1.07E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.11E+00 3.8 -12660.4921388785 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.11E+00 7.4 0.00026776 -12660.4968634045 -9.75E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.13E+00 3.7 -12660.5612405053 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.13E+00 7.3 0.00024150 -12660.5630672018 -6.62E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.96E-01 3.8 -12660.5979451509 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.96E-01 7.3 0.00023255 -12660.6031627108 -4.01E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.10E+00 3.7 -12660.6420170323 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.10E+00 7.3 0.00016223 -12660.6420705684 -3.89E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.16E+00 3.7 -12660.6679916071 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.16E+00 7.3 0.00016401 -12660.6723071960 -3.02E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.80E-01 3.7 -12660.6717553429 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.80E-01 7.3 0.00013753 -12660.6875460011 -1.52E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.12E+00 3.8 -12660.7017519684 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.12E+00 7.3 0.00010309 -12660.7033748250 -1.58E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.13E+00 3.8 -12660.7132840076 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.13E+00 7.3 0.00009477 -12660.7133819605 -1.00E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.78E-01 3.7 -12660.7159892212 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.78E-01 7.3 0.00007652 -12660.7183568230 -4.97E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.10E+00 3.8 -12660.7224393147 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.10E+00 7.3 0.00005526 -12660.7227138427 -4.36E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.13E+00 3.7 -12660.7254350366 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.13E+00 7.3 0.00005399 -12660.7255437284 -2.83E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.90E-01 3.7 -12660.7270595621 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.90E-01 7.3 0.00004734 -12660.7274207787 -1.88E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.11E+00 3.8 -12660.7291191534 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.11E+00 7.3 0.00003209 -12660.7291746897 -1.75E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.17E+00 3.8 -12660.7302803024 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.17E+00 7.3 0.00003860 -12660.7304589372 -1.28E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.72E-01 3.8 -12660.7296975048 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.72E-01 7.3 0.00002672 -12660.7312301846 -7.71E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.14E+00 3.8 -12660.7317810438 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000426073971 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.63170334391543 + Hartree energy: 5809.02337583657209 + Exchange-correlation energy: -1762.30167350956367 + Dispersion energy: -1.38845216706008 + + DFT+U energy: -0.61759316569123 + + Total energy: -12660.73178104378530 + + outer SCF iter = 1 RMS gradient = 0.27E-04 energy = -12660.7317810438 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.6 0.00002526 -12660.7319577648 -7.28E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.11E+00 3.6 -12660.7324120448 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.11E+00 7.2 0.00002706 -12660.7324410533 -4.83E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.83E-01 3.6 -12660.7328411761 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.83E-01 7.2 0.00002333 -12660.7328748110 -4.34E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.82E-01 3.6 -12660.7331932745 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.82E-01 7.2 0.00001801 -12660.7331933259 -3.19E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.68E-01 3.6 -12660.7333442795 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.68E-01 7.1 0.00001254 -12660.7333508516 -1.58E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.63E-01 3.7 -12660.7334218720 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.63E-01 7.1 0.00000827 -12660.7334222258 -7.14E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.75E-01 3.6 -12660.7334579614 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.75E-01 7.1 0.00000657 -12660.7334588076 -3.66E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.84E-01 3.6 -12660.7334845049 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.84E-01 7.1 0.00000602 -12660.7334848339 -2.60E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.77E-01 3.6 -12660.7335045074 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.77E-01 7.2 0.00000455 -12660.7335047078 -1.99E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.68E-01 3.6 -12660.7335146462 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.68E-01 7.1 0.00000326 -12660.7335147984 -1.01E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.69E-01 3.6 -12660.7335200557 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.69E-01 7.1 0.00000239 -12660.7335200570 -5.26E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.75E-01 3.6 -12660.7335231044 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.75E-01 7.1 0.00000181 -12660.7335231211 -3.06E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.69E-01 3.6 -12660.7335247204 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.69E-01 7.1 0.00000125 -12660.7335247333 -1.61E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.70E-01 3.6 -12660.7335255135 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.70E-01 7.1 0.00000095 -12660.7335255136 -7.80E-07 + + *** SCF run converged in 27 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000426073971 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.52716062218860 + Hartree energy: 5809.11263102313023 + Exchange-correlation energy: -1762.28695229987989 + Dispersion energy: -1.38845216706008 + + DFT+U energy: -0.61877131006338 + + Total energy: -12660.73352551364042 + + outer SCF iter = 2 RMS gradient = 0.95E-06 energy = -12660.7335255136 + outer SCF loop converged in 2 iterations or 77 steps + + + Integrated absolute spin density : 180.0369233069 + Ideal and single determinant S**2 : 0.000000 94.557291 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.209465 3.291540 -0.501006 -0.082075 + 2 O 1 3.231844 3.311204 -0.543048 -0.079360 + 3 O 1 3.205866 3.284136 -0.490002 -0.078270 + 4 O 1 3.217734 3.294822 -0.512556 -0.077087 + 5 O 1 3.212119 3.290202 -0.502322 -0.078083 + 6 O 1 3.227871 3.275264 -0.503135 -0.047393 + 7 O 1 3.211178 3.296407 -0.507584 -0.085229 + 8 O 1 3.215697 3.297589 -0.513286 -0.081892 + 9 O 1 3.211441 3.299607 -0.511048 -0.088166 + 10 O 1 3.225921 3.313202 -0.539123 -0.087281 + 11 O 1 3.218918 3.294007 -0.512925 -0.075088 + 12 O 1 3.214555 3.296783 -0.511338 -0.082229 + 13 O 1 3.232624 3.300228 -0.532852 -0.067604 + 14 O 1 3.224527 3.295069 -0.519596 -0.070542 + 15 O 1 3.223983 3.291174 -0.515157 -0.067191 + 16 O 1 3.215195 3.290256 -0.505451 -0.075062 + 17 Co 2 6.702273 9.511021 0.786706 -2.808749 + 18 Co 2 6.729556 9.518713 0.751731 -2.789158 + 19 Co 2 6.706385 9.508601 0.785013 -2.802216 + 20 Co 2 6.698723 9.509841 0.791436 -2.811118 + 21 Co 2 6.713404 9.515380 0.771216 -2.801976 + 22 Co 2 6.709301 9.512783 0.777916 -2.803481 + 23 Co 2 6.699247 9.523059 0.777693 -2.823812 + 24 Co 2 6.703518 9.509583 0.786899 -2.806066 + 25 Co 2 6.709647 9.522056 0.768297 -2.812408 + 26 Co 2 6.702842 9.506416 0.790742 -2.803574 + 27 Co 2 6.701492 9.511247 0.787261 -2.809755 + 28 Co 2 6.703156 9.508152 0.788692 -2.804997 + 29 Co 2 6.701045 9.507862 0.791093 -2.806817 + 30 Co 2 6.728271 9.520838 0.750891 -2.792567 + 31 Co 2 6.715836 9.519750 0.764414 -2.803914 + 32 Co 2 6.716106 9.518993 0.764900 -2.802887 + 33 O 1 3.380751 3.383352 -0.764103 -0.002602 + 34 O 1 3.377812 3.383142 -0.760954 -0.005330 + 35 O 1 3.381783 3.381194 -0.762977 0.000589 + 36 O 1 3.382836 3.391258 -0.774094 -0.008423 + 37 O 1 3.387396 3.368968 -0.756363 0.018428 + 38 O 1 3.382770 3.387019 -0.769790 -0.004249 + 39 O 1 3.391999 3.366901 -0.758900 0.025098 + 40 O 1 3.387355 3.373634 -0.760989 0.013722 + 41 O 1 3.386378 3.377469 -0.763847 0.008909 + 42 O 1 3.385872 3.374790 -0.760662 0.011082 + 43 O 1 3.368952 3.376038 -0.744990 -0.007086 + 44 O 1 3.385488 3.368738 -0.754226 0.016750 + 45 O 1 3.391873 3.366068 -0.757941 0.025805 + 46 O 1 3.370303 3.392122 -0.762425 -0.021819 + 47 O 1 3.385645 3.370544 -0.756189 0.015101 + 48 O 1 3.357249 3.380925 -0.738174 -0.023676 + 49 Co 3 9.511078 6.741937 0.746984 2.769141 + 50 Co 3 9.509287 6.738631 0.752082 2.770657 + 51 Co 3 9.510858 6.741949 0.747193 2.768910 + 52 Co 3 9.507141 6.734477 0.758382 2.772664 + 53 Co 3 9.510291 6.737567 0.752142 2.772724 + 54 Co 3 9.516744 6.731949 0.751307 2.784795 + 55 Co 3 9.515092 6.748855 0.736052 2.766237 + 56 Co 3 9.510179 6.739683 0.750138 2.770495 + 57 Co 3 9.510900 6.728290 0.760810 2.782610 + 58 Co 3 9.511794 6.733256 0.754949 2.778538 + 59 Co 3 9.510081 6.723224 0.766694 2.786857 + 60 Co 3 9.513492 6.734743 0.751765 2.778749 + 61 Co 3 9.512915 6.726930 0.760155 2.785985 + 62 Co 3 9.503847 6.721520 0.774633 2.782328 + 63 Co 3 9.514573 6.739956 0.745471 2.774618 + 64 Co 3 9.505097 6.738007 0.756896 2.767090 + 65 O 1 3.376368 3.388131 -0.764499 -0.011763 + 66 O 1 3.364301 3.381590 -0.745891 -0.017290 + 67 O 1 3.386356 3.363954 -0.750310 0.022402 + 68 O 1 3.379375 3.375965 -0.755340 0.003410 + 69 O 1 3.373015 3.376450 -0.749466 -0.003435 + 70 O 1 3.380337 3.378185 -0.758522 0.002152 + 71 O 1 3.373458 3.383797 -0.757256 -0.010339 + 72 O 1 3.387054 3.379313 -0.766367 0.007741 + 73 O 1 3.371091 3.376968 -0.748059 -0.005877 + 74 O 1 3.380582 3.380866 -0.761448 -0.000284 + 75 O 1 3.365204 3.385628 -0.750832 -0.020424 + 76 O 1 3.377317 3.387574 -0.764891 -0.010257 + 77 O 1 3.375291 3.364665 -0.739957 0.010626 + 78 O 1 3.385675 3.367051 -0.752726 0.018624 + 79 O 1 3.374733 3.395924 -0.770657 -0.021190 + 80 O 1 3.383339 3.372638 -0.755977 0.010701 + 81 Co 2 6.731642 9.504796 0.763561 -2.773154 + 82 Co 2 6.723398 9.507962 0.768641 -2.784564 + 83 Co 2 6.744618 9.513619 0.741763 -2.769001 + 84 Co 2 6.726638 9.504042 0.769321 -2.777404 + 85 Co 2 6.738835 9.511332 0.749833 -2.772496 + 86 Co 2 6.744612 9.512043 0.743345 -2.767431 + 87 Co 2 6.739550 9.511881 0.748569 -2.772330 + 88 Co 2 6.742080 9.519511 0.738409 -2.777431 + 89 Co 2 6.726154 9.508842 0.765004 -2.782688 + 90 Co 2 6.733193 9.505872 0.760935 -2.772679 + 91 Co 2 6.741022 9.509894 0.749084 -2.768871 + 92 Co 2 6.733328 9.507825 0.758847 -2.774497 + 93 Co 2 6.728966 9.509291 0.761743 -2.780326 + 94 Co 2 6.731275 9.505360 0.763365 -2.774085 + 95 Co 2 6.731329 9.506079 0.762592 -2.774750 + 96 Co 2 6.740720 9.510164 0.749116 -2.769445 + 97 O 1 3.387481 3.367272 -0.754753 0.020208 + 98 O 1 3.377800 3.394781 -0.772581 -0.016981 + 99 O 1 3.378273 3.382625 -0.760898 -0.004352 + 100 O 1 3.386166 3.371167 -0.757333 0.014999 + 101 O 1 3.381898 3.356124 -0.738022 0.025774 + 102 O 1 3.383463 3.387425 -0.770888 -0.003962 + 103 O 1 3.390031 3.373589 -0.763619 0.016442 + 104 O 1 3.377080 3.375809 -0.752889 0.001270 + 105 O 1 3.370250 3.381438 -0.751689 -0.011188 + 106 O 1 3.386599 3.371648 -0.758246 0.014951 + 107 O 1 3.372872 3.383993 -0.756866 -0.011121 + 108 O 1 3.385456 3.383597 -0.769053 0.001859 + 109 O 1 3.376791 3.389567 -0.766358 -0.012775 + 110 O 1 3.383744 3.372541 -0.756285 0.011203 + 111 O 1 3.372384 3.373217 -0.745601 -0.000833 + 112 O 1 3.373929 3.390472 -0.764401 -0.016543 + 113 Co 3 9.513892 6.702129 0.783979 2.811764 + 114 Co 3 9.516599 6.708979 0.774421 2.807620 + 115 Co 3 9.505347 6.701674 0.792979 2.803674 + 116 Co 3 9.514284 6.704380 0.781336 2.809904 + 117 Co 3 9.505901 6.699508 0.794591 2.806393 + 118 Co 3 9.515552 6.711419 0.773029 2.804133 + 119 Co 3 9.523367 6.716277 0.760355 2.807090 + 120 Co 3 9.506613 6.708193 0.785195 2.798420 + 121 Co 3 9.520044 6.721092 0.758865 2.798952 + 122 Co 3 9.514064 6.707196 0.778740 2.806868 + 123 Co 3 9.518378 6.723170 0.758452 2.795208 + 124 Co 3 9.509105 6.703293 0.787603 2.805812 + 125 Co 3 9.521881 6.740951 0.737169 2.780930 + 126 Co 3 9.515489 6.712628 0.771883 2.802861 + 127 Co 3 9.512571 6.713903 0.773526 2.798667 + 128 Co 3 9.514034 6.724381 0.761585 2.789653 + 129 O 1 3.211699 3.180104 -0.391803 0.031594 + 130 O 1 3.284899 3.198168 -0.483067 0.086731 + 131 O 1 3.289542 3.209278 -0.498820 0.080264 + 132 O 1 3.273293 3.198332 -0.471625 0.074960 + 133 O 1 3.286728 3.221522 -0.508250 0.065205 + 134 O 1 3.293524 3.213361 -0.506886 0.080163 + 135 O 1 3.285424 3.197501 -0.482925 0.087923 + 136 O 1 3.291002 3.210080 -0.501082 0.080923 + 137 O 1 3.302805 3.228009 -0.530814 0.074796 + 138 O 1 3.290167 3.204028 -0.494195 0.086139 + 139 O 1 3.291107 3.212677 -0.503784 0.078430 + 140 O 1 3.283057 3.189229 -0.472286 0.093829 + 141 O 1 3.295240 3.214005 -0.509245 0.081234 + 142 O 1 3.309584 3.253271 -0.562855 0.056313 + 143 O 1 3.296512 3.226874 -0.523386 0.069638 + 144 O 1 3.297088 3.226972 -0.524060 0.070116 + 145 H 4 0.426899 0.432412 0.140688 -0.005513 + 146 H 4 0.433064 0.439513 0.127423 -0.006449 + 147 H 4 0.434839 0.439531 0.125629 -0.004692 + 148 H 4 0.432015 0.438313 0.129672 -0.006298 + 149 H 4 0.419189 0.426703 0.154108 -0.007514 + 150 H 4 0.426802 0.432195 0.141003 -0.005393 + 151 H 4 0.429626 0.435295 0.135079 -0.005669 + 152 H 4 0.426763 0.433630 0.139607 -0.006867 + 153 H 4 0.427666 0.433654 0.138680 -0.005987 + 154 H 4 0.418725 0.424215 0.157060 -0.005491 + 155 H 4 0.417900 0.423253 0.158847 -0.005353 + 156 H 4 0.432082 0.438814 0.129103 -0.006732 + 157 H 4 0.448427 0.452749 0.098823 -0.004322 + 158 H 4 0.430236 0.438360 0.131404 -0.008125 + 159 H 4 0.420023 0.431235 0.148742 -0.011213 + 160 H 4 0.430101 0.440860 0.129040 -0.010759 + 161 H 4 0.424914 0.423197 0.151889 0.001717 + 162 H 4 0.438546 0.431123 0.130331 0.007422 + 163 H 4 0.435433 0.431162 0.133405 0.004271 + 164 H 4 0.449521 0.443512 0.106967 0.006010 + 165 H 4 0.436958 0.429979 0.133063 0.006980 + 166 H 4 0.441875 0.435232 0.122893 0.006644 + 167 H 4 0.437637 0.432401 0.129963 0.005236 + 168 H 4 0.439754 0.433797 0.126449 0.005957 + 169 H 4 0.437104 0.425443 0.137453 0.011661 + 170 H 4 0.433397 0.427467 0.139135 0.005930 + 171 H 4 0.437634 0.432221 0.130145 0.005413 + 172 H 4 0.431405 0.429457 0.139137 0.001948 + 173 H 4 0.434245 0.429212 0.136543 0.005033 + 174 H 4 0.440217 0.431529 0.128254 0.008688 + 175 H 4 0.440486 0.433315 0.126199 0.007171 + 176 H 4 0.436213 0.430011 0.133776 0.006202 + 177 O 1 3.144012 3.141704 -0.285716 0.002308 + 178 H 4 0.431278 0.431259 0.137464 0.000019 + 179 H 4 0.428835 0.426965 0.144200 0.001870 + 180 O 1 3.180071 3.180286 -0.360358 -0.000215 + 181 H 4 0.424433 0.424490 0.151077 -0.000058 + 182 H 4 0.420643 0.420754 0.158603 -0.000111 + 183 O 1 3.275024 3.272908 -0.547932 0.002117 + 184 H 4 0.430537 0.430459 0.139004 0.000078 + 185 H 4 0.413914 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519 O 1 6.000 3.577 3.577 0.000 -1.155 + 520 H 4 1.000 0.210 0.210 -0.000 0.579 + 521 H 4 1.000 0.207 0.207 0.000 0.587 + 522 O 1 6.000 3.594 3.593 0.001 -1.187 + 523 H 4 1.000 0.210 0.210 -0.000 0.581 + 524 H 4 1.000 0.202 0.202 -0.000 0.597 + 525 O 1 6.000 3.586 3.586 0.000 -1.172 + 526 H 4 1.000 0.207 0.207 0.000 0.586 + 527 H 4 1.000 0.207 0.207 0.000 0.586 + 528 O 1 6.000 3.591 3.591 -0.000 -1.182 + 529 H 4 1.000 0.203 0.203 -0.000 0.593 + 530 H 4 1.000 0.202 0.202 -0.000 0.596 + 531 O 1 6.000 3.570 3.569 0.002 -1.139 + 532 H 4 1.000 0.213 0.213 0.000 0.573 + 533 H 4 1.000 0.211 0.211 0.000 0.578 + + Total Charge 0.001 + !-----------------------------------------------------------------------------! + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -12660.733526044137761 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 O -0.00847562 0.00086728 0.00901413 + 2 1 O 0.00122058 0.00879452 -0.02011716 + 3 1 O -0.00895121 0.00175947 -0.00647682 + 4 1 O 0.00528818 -0.01131485 -0.00231934 + 5 1 O -0.00264471 -0.00964516 -0.00856156 + 6 1 O 0.00037841 0.00287285 -0.00479174 + 7 1 O -0.00832032 0.01567347 0.00758356 + 8 1 O 0.01652405 0.01439744 0.01278974 + 9 1 O 0.01870579 -0.00657928 -0.00698567 + 10 1 O -0.00653254 0.01314199 0.01273207 + 11 1 O 0.00311261 -0.00116863 0.01723111 + 12 1 O -0.00778713 -0.00467436 -0.00674179 + 13 1 O 0.00675916 0.00303478 -0.01569687 + 14 1 O -0.00989656 -0.01789796 0.00233355 + 15 1 O -0.00955384 0.01921515 0.02044805 + 16 1 O 0.00693070 0.02483571 0.00679331 + 17 2 Co 0.00532636 -0.01097771 0.00456650 + 18 2 Co -0.00915727 0.02380854 -0.00235596 + 19 2 Co -0.00720352 -0.00464581 0.00763817 + 20 2 Co -0.01171083 0.00603594 0.02370519 + 21 2 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0.00498988 -0.04074398 0.00098613 + 470 4 H -0.00255047 0.00266141 -0.00541005 + 471 1 O 0.00276170 0.00228249 0.00852808 + 472 4 H 0.00112209 0.00098476 -0.00806592 + 473 4 H 0.00025465 -0.00163368 -0.00049306 + 474 1 O 0.01918991 -0.00819151 0.01105931 + 475 4 H -0.00423575 -0.00340595 -0.00377056 + 476 4 H -0.01034269 0.01901422 -0.00026006 + 477 1 O -0.00251988 0.01122869 -0.01519107 + 478 4 H -0.00328987 -0.00316879 0.01414762 + 479 4 H -0.00469955 -0.00385009 -0.00211864 + 480 1 O 0.00472958 -0.00037724 -0.00131896 + 481 4 H -0.00043218 -0.01670787 0.00874881 + 482 4 H -0.00103813 0.00798459 -0.00203344 + 483 1 O 0.01378333 -0.01320666 0.00522860 + 484 4 H -0.00571240 0.01048869 -0.00125276 + 485 4 H -0.00120717 0.00495433 -0.00139475 + 486 1 O -0.01179496 0.00682775 -0.00100346 + 487 4 H -0.00423792 -0.01089653 0.01558495 + 488 4 H 0.01049249 0.00279933 -0.01953711 + 489 1 O -0.02874595 0.00418115 -0.00067061 + 490 4 H 0.03098771 0.00175530 0.00132043 + 491 4 H 0.00573368 -0.00338989 0.00321039 + 492 1 O 0.00161992 -0.00170957 -0.01041926 + 493 4 H -0.00319205 -0.00237900 0.00826120 + 494 4 H 0.00288454 0.00173394 0.00166330 + 495 1 O -0.00636675 0.00425684 -0.01493147 + 496 4 H 0.01543117 -0.01833433 0.02539897 + 497 4 H -0.00580078 0.00923544 -0.00602533 + 498 1 O -0.03551627 0.00259239 -0.01041733 + 499 4 H 0.03031525 -0.00896308 0.00322752 + 500 4 H 0.01183977 0.01116293 0.00685136 + 501 1 O 0.01134628 0.02148358 0.00847033 + 502 4 H 0.00651803 -0.01769209 0.01328850 + 503 4 H -0.01824548 0.01307080 -0.01173000 + 504 1 O -0.01010588 -0.00131822 -0.00687115 + 505 4 H 0.00827119 0.00699753 0.00963961 + 506 4 H 0.01062841 -0.00448812 0.00118044 + 507 1 O -0.00988810 -0.00223128 0.00043246 + 508 4 H 0.00060501 -0.00158584 0.00548796 + 509 4 H 0.00660226 0.00986855 -0.00622433 + 510 1 O 0.03755368 -0.00567520 -0.04946555 + 511 4 H -0.04593374 0.00106009 0.05248855 + 512 4 H 0.00392565 0.00195650 -0.00270233 + 513 1 O -0.04382592 0.02253463 0.01244248 + 514 4 H 0.02193361 0.00781243 -0.00197730 + 515 4 H 0.01866992 -0.03251276 -0.01437926 + 516 1 O -0.00345982 -0.01976232 0.00508903 + 517 4 H -0.00815932 0.00059411 -0.00049943 + 518 4 H 0.00379841 0.02134271 -0.00411739 + 519 1 O -0.02255139 -0.01353986 0.00899752 + 520 4 H 0.02061738 -0.00202999 0.00395362 + 521 4 H 0.00805779 0.01310344 -0.01065060 + 522 1 O -0.00898898 0.01345484 0.00777577 + 523 4 H 0.00191303 -0.00255804 -0.00018815 + 524 4 H -0.00203751 -0.01862132 -0.01142571 + 525 1 O -0.01984972 -0.00414989 0.03813471 + 526 4 H 0.01677887 0.00052880 -0.04201786 + 527 4 H -0.00127986 0.00661032 -0.00100234 + 528 1 O -0.00666034 -0.00959813 -0.03328794 + 529 4 H 0.00012383 0.00901859 0.01706142 + 530 4 H 0.00104682 -0.01267556 0.01349539 + 531 1 O -0.01149263 0.01846426 0.00333090 + 532 4 H 0.00498268 0.01661694 -0.00183943 + 533 4 H 0.00651504 -0.03109244 -0.00460389 + SUM OF ATOMIC FORCES -0.00840298 0.00199511 -0.00040357 0.00864600 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 6 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 441.98 356.41 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126607335260E+05 -0.126607007193E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.2 0.00461250 -12578.8826554593 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.8 -12601.1666394218 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.4 0.00272553 -12640.8746657737 -6.20E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.21E+00 3.8 -12649.2552604399 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.21E+00 7.3 0.00233085 -12652.8022539704 -1.19E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.13E+00 3.8 -12655.6013616421 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.13E+00 7.4 0.00151290 -12657.6025850749 -4.80E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.11E+00 3.8 -12659.2757776233 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.11E+00 7.3 0.00090489 -12659.3451805662 -1.74E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.11E+00 3.8 -12659.9739386535 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.11E+00 7.4 0.00058071 -12659.9739992562 -6.29E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.12E+00 3.8 -12660.2497693446 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.12E+00 7.4 0.00041887 -12660.2508710344 -2.77E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.13E+00 3.8 -12660.4124645934 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.13E+00 7.4 0.00036084 -12660.4145511521 -1.64E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.13E+00 3.8 -12660.5315797395 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.13E+00 7.4 0.00027600 -12660.5317664083 -1.17E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.13E+00 3.8 -12660.6007805139 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.13E+00 7.3 0.00018697 -12660.6007879875 -6.90E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.14E+00 3.8 -12660.6352193496 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.14E+00 7.3 0.00015732 -12660.6354935767 -3.47E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.12E+00 3.7 -12660.6557397870 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.12E+00 7.3 0.00012239 -12660.6563831918 -2.09E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.13E+00 3.8 -12660.6703733412 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.13E+00 7.3 0.00009166 -12660.6705298441 -1.41E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.14E+00 3.8 -12660.6789411730 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.14E+00 7.3 0.00007580 -12660.6789715312 -8.44E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.13E+00 3.7 -12660.6841406813 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.13E+00 7.3 0.00006061 -12660.6841965986 -5.23E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.13E+00 3.8 -12660.6876248351 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.13E+00 7.3 0.00004403 -12660.6876271173 -3.43E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.14E+00 3.7 -12660.6895398720 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.14E+00 7.3 0.00003523 -12660.6895459247 -1.92E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.13E+00 3.8 -12660.6907190472 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.13E+00 7.3 0.00002862 -12660.6907214451 -1.18E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.12E+00 3.7 -12660.6914019108 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.12E+00 7.3 0.00002202 -12660.6914123661 -6.91E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.14E+00 3.8 -12660.6918818296 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.14E+00 7.3 0.00001814 -12660.6918923079 -4.80E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.13E+00 3.8 -12660.6921836829 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.13E+00 7.3 0.00001429 -12660.6921869746 -2.95E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.13E+00 3.8 -12660.6923797318 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.13E+00 7.3 0.00001151 -12660.6923802925 -1.93E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.14E+00 3.8 -12660.6925163927 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.14E+00 7.3 0.00000902 -12660.6925173935 -1.37E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.14E+00 3.8 -12660.6926000059 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.14E+00 7.3 0.00000730 -12660.6926000374 -8.26E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.14E+00 3.8 -12660.6926515635 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.14E+00 7.3 0.00000610 -12660.6926516832 -5.16E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.13E+00 3.8 -12660.6926860114 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000368799441 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.81533758288242 + Hartree energy: 5809.00922398224611 + Exchange-correlation energy: -1762.40919364638535 + Dispersion energy: -1.39000072197444 + + DFT+U energy: -0.63891125350135 + + Total energy: -12660.69268601143267 + + outer SCF iter = 1 RMS gradient = 0.61E-05 energy = -12660.6926860114 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.8 0.00000597 -12660.6926860854 -3.44E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.74E-01 3.6 -12660.6927049178 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.74E-01 7.1 0.00000525 -12660.6927050280 -1.89E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.88E-01 3.6 -12660.6927219230 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.88E-01 7.1 0.00000514 -12660.6927223407 -1.73E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.94E-01 3.6 -12660.6927400481 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.94E-01 7.1 0.00000442 -12660.6927401217 -1.78E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.71E-01 3.6 -12660.6927491087 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.71E-01 7.2 0.00000314 -12660.6927501130 -9.99E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.73E-01 3.6 -12660.6927552444 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.73E-01 7.1 0.00000221 -12660.6927552468 -5.13E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.74E-01 3.6 -12660.6927578460 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.74E-01 7.1 0.00000177 -12660.6927578469 -2.60E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.75E-01 3.6 -12660.6927595259 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.75E-01 7.1 0.00000153 -12660.6927595261 -1.68E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.82E-01 3.6 -12660.6927608972 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.82E-01 7.2 0.00000127 -12660.6927609081 -1.38E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.65E-01 3.6 -12660.6927616120 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.65E-01 7.1 0.00000093 -12660.6927616635 -7.55E-07 + + *** SCF run converged in 19 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000368799441 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.81339083393868 + Hartree energy: 5809.01137966729493 + Exchange-correlation energy: -1762.40939403553602 + Dispersion energy: -1.39000072197444 + + DFT+U energy: -0.63899545249551 + + Total energy: -12660.69276166347481 + + outer SCF iter = 2 RMS gradient = 0.93E-06 energy = -12660.6927616635 + outer SCF loop converged in 2 iterations or 69 steps + + + Integrated absolute spin density : 179.8781406127 + Ideal and single determinant S**2 : 0.000000 94.507796 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.225974 3.301512 -0.527487 -0.075538 + 2 O 1 3.203167 3.284368 -0.487535 -0.081201 + 3 O 1 3.207636 3.298364 -0.506000 -0.090728 + 4 O 1 3.197774 3.282026 -0.479799 -0.084252 + 5 O 1 3.211126 3.289132 -0.500258 -0.078005 + 6 O 1 3.203238 3.308434 -0.511673 -0.105196 + 7 O 1 3.222167 3.305534 -0.527701 -0.083367 + 8 O 1 3.238444 3.302872 -0.541316 -0.064428 + 9 O 1 3.220071 3.302412 -0.522483 -0.082341 + 10 O 1 3.267158 3.328648 -0.595806 -0.061489 + 11 O 1 3.211297 3.287633 -0.498931 -0.076336 + 12 O 1 3.225057 3.298304 -0.523361 -0.073247 + 13 O 1 3.239230 3.296449 -0.535679 -0.057219 + 14 O 1 3.235105 3.301624 -0.536730 -0.066519 + 15 O 1 3.228372 3.299613 -0.527986 -0.071241 + 16 O 1 3.236942 3.300778 -0.537720 -0.063836 + 17 Co 2 6.702782 9.511488 0.785730 -2.808707 + 18 Co 2 6.700945 9.507652 0.791404 -2.806707 + 19 Co 2 6.690589 9.499232 0.810179 -2.808642 + 20 Co 2 6.726393 9.516678 0.756929 -2.790285 + 21 Co 2 6.719987 9.512896 0.767117 -2.792909 + 22 Co 2 6.725265 9.522210 0.752525 -2.796946 + 23 Co 2 6.711992 9.524947 0.763061 -2.812955 + 24 Co 2 6.703622 9.512156 0.784223 -2.808534 + 25 Co 2 6.707831 9.521832 0.770336 -2.814001 + 26 Co 2 6.700307 9.510104 0.789589 -2.809797 + 27 Co 2 6.688174 9.501712 0.810114 -2.813538 + 28 Co 2 6.722165 9.514113 0.763722 -2.791947 + 29 Co 2 6.717097 9.512950 0.769953 -2.795853 + 30 Co 2 6.727692 9.522864 0.749444 -2.795172 + 31 Co 2 6.706542 9.503971 0.789487 -2.797429 + 32 Co 2 6.729753 9.523314 0.746933 -2.793561 + 33 O 1 3.377662 3.390141 -0.767803 -0.012479 + 34 O 1 3.386699 3.365146 -0.751844 0.021553 + 35 O 1 3.377393 3.380965 -0.758358 -0.003572 + 36 O 1 3.365470 3.371538 -0.737009 -0.006068 + 37 O 1 3.378049 3.374238 -0.752286 0.003811 + 38 O 1 3.382150 3.378518 -0.760669 0.003632 + 39 O 1 3.365457 3.378561 -0.744018 -0.013104 + 40 O 1 3.368145 3.384038 -0.752183 -0.015893 + 41 O 1 3.381270 3.367953 -0.749223 0.013318 + 42 O 1 3.368063 3.391681 -0.759744 -0.023618 + 43 O 1 3.371667 3.372555 -0.744222 -0.000889 + 44 O 1 3.387307 3.365452 -0.752758 0.021855 + 45 O 1 3.391826 3.363521 -0.755348 0.028305 + 46 O 1 3.382222 3.370292 -0.752514 0.011930 + 47 O 1 3.373892 3.381540 -0.755432 -0.007648 + 48 O 1 3.387132 3.385362 -0.772493 0.001770 + 49 Co 3 9.519118 6.742703 0.738179 2.776415 + 50 Co 3 9.510040 6.735170 0.754790 2.774870 + 51 Co 3 9.519295 6.752000 0.728705 2.767294 + 52 Co 3 9.517365 6.746281 0.736355 2.771084 + 53 Co 3 9.514129 6.736306 0.749565 2.777823 + 54 Co 3 9.511716 6.738686 0.749597 2.773030 + 55 Co 3 9.510917 6.737914 0.751169 2.773004 + 56 Co 3 9.510228 6.732450 0.757322 2.777778 + 57 Co 3 9.512405 6.732176 0.755419 2.780228 + 58 Co 3 9.503413 6.726242 0.770344 2.777171 + 59 Co 3 9.509932 6.741932 0.748136 2.767999 + 60 Co 3 9.508895 6.731071 0.760034 2.777824 + 61 Co 3 9.510432 6.738752 0.750815 2.771680 + 62 Co 3 9.506834 6.729596 0.763570 2.777238 + 63 Co 3 9.518948 6.746034 0.735018 2.772914 + 64 Co 3 9.505057 6.739849 0.755094 2.765209 + 65 O 1 3.372766 3.384073 -0.756839 -0.011306 + 66 O 1 3.377307 3.372665 -0.749972 0.004642 + 67 O 1 3.385385 3.354202 -0.739587 0.031183 + 68 O 1 3.380421 3.379050 -0.759471 0.001371 + 69 O 1 3.379851 3.374097 -0.753948 0.005754 + 70 O 1 3.375720 3.382211 -0.757930 -0.006491 + 71 O 1 3.366010 3.372886 -0.738896 -0.006877 + 72 O 1 3.369631 3.366102 -0.735733 0.003528 + 73 O 1 3.370065 3.386509 -0.756575 -0.016444 + 74 O 1 3.376736 3.383597 -0.760333 -0.006861 + 75 O 1 3.365223 3.393853 -0.759077 -0.028630 + 76 O 1 3.372349 3.369430 -0.741779 0.002918 + 77 O 1 3.374704 3.372562 -0.747266 0.002142 + 78 O 1 3.372342 3.384961 -0.757302 -0.012619 + 79 O 1 3.380873 3.383949 -0.764823 -0.003076 + 80 O 1 3.385042 3.371653 -0.756695 0.013389 + 81 Co 2 6.735119 9.514877 0.750004 -2.779757 + 82 Co 2 6.737737 9.512555 0.749708 -2.774818 + 83 Co 2 6.743926 9.513039 0.743035 -2.769113 + 84 Co 2 6.731419 9.507693 0.760888 -2.776274 + 85 Co 2 6.734609 9.515721 0.749670 -2.781112 + 86 Co 2 6.731940 9.504676 0.763384 -2.772736 + 87 Co 2 6.738404 9.510159 0.751437 -2.771754 + 88 Co 2 6.727555 9.509565 0.762880 -2.782009 + 89 Co 2 6.743739 9.517393 0.738869 -2.773654 + 90 Co 2 6.738168 9.506710 0.755122 -2.768542 + 91 Co 2 6.734651 9.510248 0.755101 -2.775597 + 92 Co 2 6.742106 9.513363 0.744531 -2.771256 + 93 Co 2 6.747909 9.512912 0.739179 -2.765002 + 94 Co 2 6.728831 9.512269 0.758899 -2.783438 + 95 Co 2 6.740290 9.516075 0.743635 -2.775785 + 96 Co 2 6.753607 9.516630 0.729763 -2.763022 + 97 O 1 3.378934 3.369571 -0.748505 0.009363 + 98 O 1 3.374153 3.385975 -0.760128 -0.011821 + 99 O 1 3.373505 3.379086 -0.752591 -0.005581 + 100 O 1 3.374603 3.369951 -0.744554 0.004651 + 101 O 1 3.397974 3.371826 -0.769801 0.026148 + 102 O 1 3.371992 3.381177 -0.753169 -0.009185 + 103 O 1 3.381364 3.369619 -0.750983 0.011746 + 104 O 1 3.376515 3.376595 -0.753110 -0.000080 + 105 O 1 3.382593 3.367268 -0.749861 0.015324 + 106 O 1 3.369364 3.372976 -0.742340 -0.003612 + 107 O 1 3.379167 3.371582 -0.750749 0.007585 + 108 O 1 3.367189 3.380172 -0.747361 -0.012983 + 109 O 1 3.366039 3.371454 -0.737493 -0.005415 + 110 O 1 3.376955 3.381438 -0.758392 -0.004483 + 111 O 1 3.371786 3.381318 -0.753105 -0.009532 + 112 O 1 3.376307 3.378372 -0.754680 -0.002065 + 113 Co 3 9.520800 6.722701 0.756499 2.798100 + 114 Co 3 9.510785 6.693446 0.795769 2.817339 + 115 Co 3 9.515800 6.712133 0.772067 2.803666 + 116 Co 3 9.522003 6.729631 0.748366 2.792372 + 117 Co 3 9.513085 6.699843 0.787072 2.813242 + 118 Co 3 9.521067 6.721709 0.757224 2.799357 + 119 Co 3 9.518020 6.720845 0.761134 2.797175 + 120 Co 3 9.503233 6.694378 0.802389 2.808855 + 121 Co 3 9.519650 6.730780 0.749570 2.788870 + 122 Co 3 9.516933 6.709777 0.773290 2.807156 + 123 Co 3 9.522432 6.721198 0.756369 2.801234 + 124 Co 3 9.509859 6.697713 0.792428 2.812146 + 125 Co 3 9.518285 6.729896 0.751819 2.788389 + 126 Co 3 9.501609 6.695476 0.802915 2.806133 + 127 Co 3 9.506370 6.692114 0.801516 2.814255 + 128 Co 3 9.524803 6.732567 0.742630 2.792236 + 129 O 1 3.298100 3.245573 -0.543672 0.052527 + 130 O 1 3.283229 3.193817 -0.477046 0.089411 + 131 O 1 3.301125 3.226402 -0.527527 0.074722 + 132 O 1 3.307117 3.231886 -0.539003 0.075231 + 133 O 1 3.307346 3.223492 -0.530838 0.083855 + 134 O 1 3.276287 3.194119 -0.470405 0.082168 + 135 O 1 3.316456 3.220328 -0.536784 0.096128 + 136 O 1 3.294484 3.215889 -0.510373 0.078596 + 137 O 1 3.288734 3.213158 -0.501892 0.075577 + 138 O 1 3.292156 3.210639 -0.502795 0.081517 + 139 O 1 3.288059 3.218141 -0.506199 0.069918 + 140 O 1 3.292712 3.207848 -0.500560 0.084864 + 141 O 1 3.288335 3.238833 -0.527167 0.049502 + 142 O 1 3.302985 3.230570 -0.533555 0.072415 + 143 O 1 3.296985 3.216009 -0.512994 0.080976 + 144 O 1 3.297940 3.233161 -0.531101 0.064779 + 145 H 4 0.432837 0.438515 0.128649 -0.005678 + 146 H 4 0.424973 0.431937 0.143089 -0.006964 + 147 H 4 0.434892 0.441054 0.124054 -0.006162 + 148 H 4 0.425143 0.432713 0.142144 -0.007570 + 149 H 4 0.421763 0.430014 0.148223 -0.008251 + 150 H 4 0.437022 0.441786 0.121193 -0.004764 + 151 H 4 0.418151 0.421718 0.160131 -0.003566 + 152 H 4 0.433703 0.440140 0.126157 -0.006437 + 153 H 4 0.429541 0.435222 0.135237 -0.005682 + 154 H 4 0.413438 0.420855 0.165707 -0.007416 + 155 H 4 0.424127 0.431242 0.144631 -0.007115 + 156 H 4 0.429041 0.436739 0.134221 -0.007698 + 157 H 4 0.434755 0.444919 0.120326 -0.010164 + 158 H 4 0.423285 0.429855 0.146861 -0.006570 + 159 H 4 0.430830 0.435745 0.133425 -0.004915 + 160 H 4 0.423808 0.429608 0.146584 -0.005800 + 161 H 4 0.450146 0.445430 0.104424 0.004717 + 162 H 4 0.443002 0.437143 0.119855 0.005860 + 163 H 4 0.430558 0.424379 0.145063 0.006179 + 164 H 4 0.423947 0.417118 0.158935 0.006829 + 165 H 4 0.433628 0.428644 0.137729 0.004984 + 166 H 4 0.430698 0.427106 0.142196 0.003592 + 167 H 4 0.416101 0.411327 0.172571 0.004774 + 168 H 4 0.438782 0.431178 0.130040 0.007603 + 169 H 4 0.446255 0.436012 0.117733 0.010243 + 170 H 4 0.434437 0.429015 0.136549 0.005422 + 171 H 4 0.448254 0.441063 0.110682 0.007191 + 172 H 4 0.437907 0.431195 0.130899 0.006712 + 173 H 4 0.438177 0.432420 0.129402 0.005757 + 174 H 4 0.434077 0.427995 0.137928 0.006082 + 175 H 4 0.423614 0.413434 0.162952 0.010180 + 176 H 4 0.430332 0.423208 0.146461 0.007124 + 177 O 1 3.152202 3.150524 -0.302725 0.001678 + 178 H 4 0.417173 0.417119 0.165708 0.000055 + 179 H 4 0.419221 0.417319 0.163460 0.001902 + 180 O 1 3.152980 3.153082 -0.306062 -0.000102 + 181 H 4 0.426150 0.426161 0.147689 -0.000010 + 182 H 4 0.432622 0.432669 0.134709 -0.000048 + 183 O 1 3.166109 3.163614 -0.329722 0.002495 + 184 H 4 0.426865 0.426600 0.146536 0.000265 + 185 H 4 0.435136 0.433168 0.131696 0.001968 + 186 O 1 3.175669 3.173251 -0.348920 0.002418 + 187 H 4 0.411896 0.409556 0.178549 0.002340 + 188 H 4 0.425188 0.424973 0.149839 0.000216 + 189 O 1 3.167945 3.167945 -0.335890 -0.000000 + 190 H 4 0.422518 0.422519 0.154963 -0.000000 + 191 H 4 0.422890 0.422890 0.154221 0.000000 + 192 O 1 3.130463 3.130463 -0.260926 0.000000 + 193 H 4 0.425413 0.425413 0.149174 -0.000000 + 194 H 4 0.429840 0.429840 0.140319 0.000000 + 195 O 1 3.172913 3.172913 -0.345825 -0.000000 + 196 H 4 0.417541 0.417540 0.164919 0.000000 + 197 H 4 0.430254 0.430254 0.139493 0.000000 + 198 O 1 3.166962 3.166702 -0.333664 0.000260 + 199 H 4 0.416401 0.416350 0.167249 0.000051 + 200 H 4 0.431856 0.431836 0.136308 0.000020 + 201 O 1 3.154065 3.154090 -0.308155 -0.000025 + 202 H 4 0.425791 0.425793 0.148416 -0.000002 + 203 H 4 0.433379 0.433381 0.133240 -0.000002 + 204 O 1 3.142600 3.142589 -0.285189 0.000011 + 205 H 4 0.430210 0.430197 0.139592 0.000013 + 206 H 4 0.430574 0.430572 0.138854 0.000002 + 207 O 1 3.132578 3.132579 -0.265157 -0.000000 + 208 H 4 0.417346 0.417349 0.165305 -0.000003 + 209 H 4 0.420179 0.420179 0.159643 -0.000000 + 210 O 1 3.151574 3.151575 -0.303149 -0.000000 + 211 H 4 0.416985 0.416985 0.166031 0.000000 + 212 H 4 0.421472 0.421472 0.157056 0.000000 + 213 O 1 3.150096 3.152523 -0.302619 -0.002426 + 214 H 4 0.417862 0.419695 0.162443 -0.001832 + 215 H 4 0.414872 0.414897 0.170230 -0.000025 + 216 O 1 3.175053 3.175053 -0.350105 -0.000000 + 217 H 4 0.419830 0.419830 0.160341 -0.000000 + 218 H 4 0.425397 0.425397 0.149206 0.000000 + 219 O 1 3.161813 3.161380 -0.323193 0.000433 + 220 H 4 0.436019 0.435978 0.128003 0.000041 + 221 H 4 0.430721 0.430672 0.138607 0.000049 + 222 O 1 3.143153 3.143153 -0.286307 0.000000 + 223 H 4 0.426190 0.426190 0.147620 0.000000 + 224 H 4 0.425846 0.425846 0.148309 -0.000000 + 225 O 1 3.158022 3.158022 -0.316044 0.000000 + 226 H 4 0.409721 0.409721 0.180557 -0.000000 + 227 H 4 0.412720 0.412720 0.174560 0.000000 + 228 O 1 3.155071 3.155064 -0.310135 0.000007 + 229 H 4 0.414296 0.414295 0.171408 0.000001 + 230 H 4 0.423393 0.423392 0.153215 0.000002 + 231 O 1 3.160695 3.160695 -0.321390 0.000000 + 232 H 4 0.433827 0.433827 0.132346 -0.000000 + 233 H 4 0.413099 0.413099 0.173801 0.000000 + 234 O 1 3.164923 3.164923 -0.329847 -0.000000 + 235 H 4 0.420696 0.420696 0.158608 0.000000 + 236 H 4 0.423009 0.423009 0.153981 -0.000000 + 237 O 1 3.144284 3.144266 -0.288550 0.000017 + 238 H 4 0.431870 0.431866 0.136264 0.000005 + 239 H 4 0.424556 0.424557 0.150887 -0.000001 + 240 O 1 3.165267 3.165270 -0.330537 -0.000003 + 241 H 4 0.440795 0.440797 0.118408 -0.000002 + 242 H 4 0.406757 0.406757 0.186487 -0.000000 + 243 O 1 3.158797 3.158732 -0.317529 0.000064 + 244 H 4 0.423571 0.423574 0.152855 -0.000003 + 245 H 4 0.415660 0.415596 0.168744 0.000063 + 246 O 1 3.158167 3.158167 -0.316334 -0.000000 + 247 H 4 0.419475 0.419475 0.161051 0.000000 + 248 H 4 0.424568 0.424568 0.150865 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0.01726486 0.00559836 + 515 4 H 0.00679124 -0.00268180 -0.00114607 + 516 1 O 0.02917401 0.00348193 0.02794309 + 517 4 H -0.02302769 0.01391783 -0.01969252 + 518 4 H -0.00620566 -0.00931462 -0.00906932 + 519 1 O -0.02406460 -0.00642350 -0.00836440 + 520 4 H 0.01557530 -0.01442286 0.01798096 + 521 4 H 0.01276373 0.02423844 -0.01484467 + 522 1 O -0.01270333 -0.02337834 0.01953799 + 523 4 H 0.00216783 -0.00019825 -0.00949333 + 524 4 H 0.00977484 0.00686566 -0.00298713 + 525 1 O 0.02123057 -0.03771206 -0.02107422 + 526 4 H -0.00934015 0.01612538 0.04072982 + 527 4 H -0.01774837 0.01673749 -0.01496182 + 528 1 O -0.02589195 -0.02119472 -0.00171708 + 529 4 H 0.00369633 0.00308583 0.00782163 + 530 4 H 0.02291500 0.01355266 -0.00885498 + 531 1 O 0.00521059 -0.02749776 -0.03282989 + 532 4 H 0.00115769 0.00009138 0.01903577 + 533 4 H 0.00013381 0.01829286 0.00978939 + SUM OF ATOMIC FORCES 0.00578349 0.00669320 -0.00309633 0.00937203 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 7 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 399.54 363.60 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606927621E+05 -0.126606993931E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.0 0.00409055 -12581.0700256558 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.8 -12598.8948165325 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.4 0.00228365 -12634.6149650540 -5.35E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.42E+00 3.8 -12649.3465750607 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.42E+00 7.3 0.00261507 -12650.3305466472 -1.57E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.16E+00 3.8 -12639.0720436474 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.16E+00 7.3 0.00161606 -12654.2311389296 -3.90E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.14E+00 3.8 -12656.5301712794 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.14E+00 7.3 0.00090394 -12656.5066281412 -2.28E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.28E+00 3.7 -12657.7552386685 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.28E+00 7.3 0.00063670 -12658.1781535643 -1.67E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.22E+00 3.8 -12658.7627335169 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.22E+00 7.3 0.00049707 -12658.8651113805 -6.87E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.37E+00 3.7 -12659.3779400913 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.37E+00 7.3 0.00048347 -12659.4324406566 -5.67E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.21E+00 3.7 -12659.5648294185 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.21E+00 7.4 0.00034479 -12659.7292602109 -2.97E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.85E+00 3.7 -12660.0567703289 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.85E+00 7.3 0.00092103 -12659.1176847631 6.12E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.20E+00 3.7 -12647.3100044320 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.20E+00 7.3 0.00050529 -12660.1679237121 -1.05E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.98E-01 3.7 -12660.1674427032 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.98E-01 7.3 0.00045870 -12660.2540006844 -8.61E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.10E+00 3.7 -12660.4104702568 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.10E+00 7.3 0.00016343 -12660.4110853143 -1.57E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.24E+00 3.7 -12660.4423089703 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.24E+00 7.3 0.00012828 -12660.4567127224 -4.56E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.31E+00 3.7 -12660.4910411516 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.31E+00 7.3 0.00014472 -12660.4928793224 -3.62E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.28E+00 3.8 -12660.5339918134 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.28E+00 7.3 0.00014832 -12660.5348795932 -4.20E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.25E+00 3.8 -12660.5724137317 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.25E+00 7.3 0.00012973 -12660.5726144501 -3.77E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.31E+00 3.8 -12660.6088408223 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.31E+00 7.3 0.00011878 -12660.6097751343 -3.72E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.20E+00 3.7 -12660.6231051846 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.20E+00 7.3 0.00009521 -12660.6289704525 -1.92E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.22E+00 3.7 -12660.6430350949 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.22E+00 7.3 0.00007628 -12660.6431980499 -1.42E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.31E+00 3.7 -12660.6550458395 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.31E+00 7.3 0.00007584 -12660.6559576468 -1.28E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.25E+00 3.8 -12660.6653478774 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.25E+00 7.3 0.00006554 -12660.6657754945 -9.82E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.19E+00 3.8 -12660.6710266807 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.19E+00 7.3 0.00004119 -12660.6716452602 -5.87E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.28E+00 3.8 -12660.6746765681 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.28E+00 7.3 0.00003925 -12660.6750436952 -3.40E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.28E+00 3.7 -12660.6781487107 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.28E+00 7.3 0.00003906 -12660.6781488712 -3.11E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.28E+00 3.7 -12660.6812023578 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000398249688 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.06718921097308 + Hartree energy: 5808.74360072332638 + Exchange-correlation energy: -1762.40235752231092 + Dispersion energy: -1.38671849969184 + + DFT+U energy: -0.62377460990372 + + Total energy: -12660.68120235780589 + + outer SCF iter = 1 RMS gradient = 0.39E-04 energy = -12660.6812023578 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.5 0.00008361 -12660.6812034395 -3.05E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.11E+00 3.6 -12660.6863893831 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.11E+00 7.2 0.00008981 -12660.6868880483 -5.68E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.72E-01 3.6 -12660.6896295644 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.72E-01 7.1 0.00006090 -12660.6910370423 -4.15E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.64E-01 3.6 -12660.6927194946 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.64E-01 7.1 0.00003878 -12660.6927436370 -1.71E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.62E-01 3.6 -12660.6934132180 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.62E-01 7.1 0.00002457 -12660.6934138902 -6.70E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.65E-01 3.7 -12660.6936929640 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.65E-01 7.1 0.00001552 -12660.6936933404 -2.79E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.70E-01 3.6 -12660.6938126311 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.70E-01 7.1 0.00001121 -12660.6938132168 -1.20E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.73E-01 3.6 -12660.6938788015 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.73E-01 7.1 0.00000769 -12660.6938789605 -6.57E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.63E-01 3.6 -12660.6939050940 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.63E-01 7.1 0.00000476 -12660.6939057473 -2.68E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.67E-01 3.6 -12660.6939165907 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.67E-01 7.1 0.00000336 -12660.6939166288 -1.09E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.75E-01 3.6 -12660.6939226136 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.75E-01 7.1 0.00000263 -12660.6939226797 -6.05E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.75E-01 3.6 -12660.6939263945 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.75E-01 7.1 0.00000190 -12660.6939263945 -3.71E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.64E-01 3.6 -12660.6939279849 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.64E-01 7.1 0.00000126 -12660.6939280393 -1.64E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.72E-01 3.6 -12660.6939288502 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.72E-01 7.1 0.00000096 -12660.6939288610 -8.22E-07 + + *** SCF run converged in 27 steps *** + + + Electronic density on regular grids: -2552.0000000018 -0.0000000018 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000019 + Total charge density g-space grids: -0.0000000019 + + Overlap energy of the core charge distribution: 0.00000398249688 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.69765130372434 + Hartree energy: 5809.04757398474612 + Exchange-correlation energy: -1762.34790448266403 + Dispersion energy: -1.38671849969184 + + DFT+U energy: -0.62538950694169 + + Total energy: -12660.69392886103014 + + outer SCF iter = 2 RMS gradient = 0.96E-06 energy = -12660.6939288610 + outer SCF loop converged in 2 iterations or 77 steps + + + Integrated absolute spin density : 180.0274716311 + Ideal and single determinant S**2 : 0.000000 94.551869 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.217481 3.304295 -0.521777 -0.086814 + 2 O 1 3.234325 3.315924 -0.550250 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4 H 0.00052033 -0.02567663 0.00225067 + 525 1 O -0.00316818 -0.01765928 -0.03396185 + 526 4 H -0.00303465 0.01057096 0.02671485 + 527 4 H 0.00412466 -0.00225830 0.00372472 + 528 1 O -0.03894355 -0.03619018 0.00815528 + 529 4 H 0.00444809 0.00635917 0.00483564 + 530 4 H 0.02949287 0.02095271 -0.01544368 + 531 1 O -0.02616537 0.03827225 0.01794566 + 532 4 H 0.00259293 -0.01178251 -0.01847123 + 533 4 H 0.02573845 -0.02348664 0.00116328 + SUM OF ATOMIC FORCES -0.00039849 -0.00057281 -0.00025500 0.00074292 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 8 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 441.22 374.69 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606939294E+05 -0.126606986125E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.2 0.00448686 -12571.6846734519 -1.26E+04 + 2 OT LS 0.32E+00 3.7 -12592.9277389109 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.4 0.00270432 -12633.9603368295 -6.23E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.28E+00 3.7 -12648.9019111124 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.28E+00 7.3 0.00261677 -12649.2716395528 -1.53E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.14E+00 3.7 -12649.6004027242 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.14E+00 7.3 0.00171326 -12655.8460546495 -6.57E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.15E+00 3.7 -12658.8708911282 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.15E+00 7.3 0.00089549 -12658.8675849652 -3.02E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.16E+00 3.8 -12659.7301671788 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.16E+00 7.3 0.00055861 -12659.7328261395 -8.65E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.15E+00 3.8 -12660.0743927902 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.15E+00 7.3 0.00048874 -12660.0743881928 -3.42E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.13E+00 3.7 -12660.2903417550 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.13E+00 7.3 0.00039423 -12660.2980856290 -2.24E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.13E+00 3.7 -12660.4412487562 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.13E+00 7.4 0.00033312 -12660.4412805580 -1.43E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.11E+00 3.7 -12660.5292873301 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.11E+00 7.3 0.00020914 -12660.5309386595 -8.97E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.15E+00 3.8 -12660.5756856208 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.15E+00 7.3 0.00015302 -12660.5789137511 -4.80E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.15E+00 3.7 -12660.6046163844 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.15E+00 7.3 0.00015007 -12660.6046165540 -2.57E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.99E-01 3.8 -12660.6158090163 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.99E-01 7.3 0.00009968 -12660.6206347090 -1.60E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.18E+00 3.7 -12660.6308500345 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.18E+00 7.3 0.00007860 -12660.6333913527 -1.28E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.16E+00 3.7 -12660.6402264547 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.16E+00 7.3 0.00006886 -12660.6403587682 -6.97E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.14E+00 3.7 -12660.6448870238 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.14E+00 7.3 0.00005328 -12660.6449969251 -4.64E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.11E+00 3.7 -12660.6469962205 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.11E+00 7.3 0.00003996 -12660.6471681065 -2.17E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.13E+00 3.7 -12660.6486335791 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.13E+00 7.3 0.00003118 -12660.6486954024 -1.53E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.18E+00 3.7 -12660.6498558906 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.18E+00 7.3 0.00002497 -12660.6499319180 -1.24E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.14E+00 3.7 -12660.6504949755 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.14E+00 7.3 0.00002405 -12660.6505468788 -6.15E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.11E+00 3.7 -12660.6509604900 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.11E+00 7.3 0.00001595 -12660.6509942554 -4.47E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.17E+00 3.8 -12660.6512599725 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.17E+00 7.3 0.00001282 -12660.6512970379 -3.03E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.15E+00 3.7 -12660.6514649691 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.15E+00 7.3 0.00001051 -12660.6514684049 -1.71E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.14E+00 3.8 -12660.6515774234 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.14E+00 7.3 0.00000922 -12660.6515777294 -1.09E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.12E+00 3.7 -12660.6516488135 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.12E+00 7.3 0.00000733 -12660.6516505874 -7.29E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.13E+00 3.8 -12660.6517016935 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000400406082 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.50946533130082 + Hartree energy: 5809.21941216005871 + Exchange-correlation energy: -1762.29018663846455 + Dispersion energy: -1.38835520584529 + + DFT+U energy: -0.62289570192107 + + Total energy: -12660.65170169350677 + + outer SCF iter = 1 RMS gradient = 0.73E-05 energy = -12660.6517016935 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.5 0.00000737 -12660.6517023419 -5.18E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.95E-01 3.6 -12660.6517382015 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.95E-01 7.1 0.00000744 -12660.6517390909 -3.67E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.88E-01 3.6 -12660.6517735929 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.88E-01 7.1 0.00000670 -12660.6517738123 -3.47E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.74E-01 3.6 -12660.6517968162 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.74E-01 7.1 0.00000462 -12660.6517976157 -2.38E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.67E-01 3.6 -12660.6518076695 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.67E-01 7.1 0.00000339 -12660.6518077953 -1.02E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.74E-01 3.6 -12660.6518137969 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.74E-01 7.1 0.00000246 -12660.6518138481 -6.05E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.80E-01 3.6 -12660.6518172875 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.80E-01 7.1 0.00000208 -12660.6518173123 -3.46E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.86E-01 3.6 -12660.6518199565 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.86E-01 7.1 0.00000178 -12660.6518199678 -2.66E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.73E-01 3.6 -12660.6518215672 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.73E-01 7.1 0.00000129 -12660.6518216210 -1.65E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.69E-01 3.6 -12660.6518224370 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.69E-01 7.1 0.00000097 -12660.6518224390 -8.18E-07 + + *** SCF run converged in 19 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000400406082 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.52952092120267 + Hartree energy: 5809.20188344292728 + Exchange-correlation energy: -1762.29325390874396 + Dispersion energy: -1.38835520584529 + + DFT+U energy: -0.62247604993476 + + Total energy: -12660.65182243902927 + + outer SCF iter = 2 RMS gradient = 0.97E-06 energy = -12660.6518224390 + outer SCF loop converged in 2 iterations or 69 steps + + + Integrated absolute spin density : 179.9958557926 + Ideal and single determinant S**2 : 0.000000 94.543421 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.207737 3.293654 -0.501391 -0.085917 + 2 O 1 3.212164 3.304364 -0.516528 -0.092200 + 3 O 1 3.214108 3.304199 -0.518307 -0.090091 + 4 O 1 3.216104 3.285234 -0.501338 -0.069130 + 5 O 1 3.195675 3.281621 -0.477297 -0.085946 + 6 O 1 3.199643 3.286542 -0.486185 -0.086899 + 7 O 1 3.212434 3.296028 -0.508462 -0.083594 + 8 O 1 3.217527 3.294758 -0.512284 -0.077231 + 9 O 1 3.235899 3.296482 -0.532380 -0.060583 + 10 O 1 3.250190 3.307082 -0.557272 -0.056892 + 11 O 1 3.221357 3.301295 -0.522652 -0.079938 + 12 O 1 3.213421 3.290631 -0.504052 -0.077210 + 13 O 1 3.245437 3.285275 -0.530712 -0.039838 + 14 O 1 3.212102 3.296594 -0.508695 -0.084492 + 15 O 1 3.216588 3.290788 -0.507376 -0.074200 + 16 O 1 3.243761 3.311143 -0.554905 -0.067382 + 17 Co 2 6.708991 9.512565 0.778444 -2.803575 + 18 Co 2 6.708662 9.509154 0.782185 -2.800492 + 19 Co 2 6.708483 9.506914 0.784604 -2.798431 + 20 Co 2 6.716122 9.510637 0.773241 -2.794515 + 21 Co 2 6.728199 9.516929 0.754872 -2.788729 + 22 Co 2 6.687466 9.501948 0.810585 -2.814482 + 23 Co 2 6.716323 9.529810 0.753867 -2.813487 + 24 Co 2 6.714808 9.516404 0.768788 -2.801596 + 25 Co 2 6.709511 9.517122 0.773367 -2.807611 + 26 Co 2 6.711191 9.510785 0.778024 -2.799594 + 27 Co 2 6.686979 9.505688 0.807334 -2.818709 + 28 Co 2 6.710167 9.514552 0.775282 -2.804385 + 29 Co 2 6.716348 9.507979 0.775673 -2.791631 + 30 Co 2 6.723827 9.518538 0.757636 -2.794711 + 31 Co 2 6.700653 9.516461 0.782886 -2.815808 + 32 Co 2 6.732508 9.524243 0.743249 -2.791735 + 33 O 1 3.386670 3.370969 -0.757639 0.015701 + 34 O 1 3.388779 3.378347 -0.767126 0.010431 + 35 O 1 3.382325 3.384461 -0.766786 -0.002136 + 36 O 1 3.358392 3.377328 -0.735720 -0.018936 + 37 O 1 3.380813 3.369196 -0.750008 0.011617 + 38 O 1 3.381323 3.378778 -0.760101 0.002546 + 39 O 1 3.384127 3.379477 -0.763605 0.004650 + 40 O 1 3.362667 3.377550 -0.740216 -0.014883 + 41 O 1 3.364515 3.393811 -0.758326 -0.029296 + 42 O 1 3.374226 3.385869 -0.760095 -0.011642 + 43 O 1 3.372912 3.379342 -0.752254 -0.006429 + 44 O 1 3.392108 3.380334 -0.772442 0.011774 + 45 O 1 3.379838 3.382294 -0.762132 -0.002455 + 46 O 1 3.353158 3.393121 -0.746279 -0.039964 + 47 O 1 3.392596 3.361101 -0.753698 0.031495 + 48 O 1 3.380582 3.383804 -0.764386 -0.003221 + 49 Co 3 9.504183 6.726449 0.769368 2.777734 + 50 Co 3 9.509179 6.735540 0.755281 2.773639 + 51 Co 3 9.515904 6.745699 0.738397 2.770205 + 52 Co 3 9.512250 6.736513 0.751237 2.775737 + 53 Co 3 9.509564 6.734806 0.755629 2.774758 + 54 Co 3 9.519647 6.736946 0.743407 2.782701 + 55 Co 3 9.507543 6.719368 0.773088 2.788175 + 56 Co 3 9.512112 6.739787 0.748101 2.772325 + 57 Co 3 9.513725 6.742849 0.743426 2.770876 + 58 Co 3 9.515176 6.733078 0.751746 2.782098 + 59 Co 3 9.515877 6.739173 0.744949 2.776704 + 60 Co 3 9.518047 6.735250 0.746703 2.782796 + 61 Co 3 9.504470 6.724931 0.770599 2.779539 + 62 Co 3 9.507825 6.737679 0.754496 2.770147 + 63 Co 3 9.514818 6.742407 0.742775 2.772411 + 64 Co 3 9.510661 6.740431 0.748907 2.770230 + 65 O 1 3.359568 3.383291 -0.742859 -0.023722 + 66 O 1 3.376741 3.372148 -0.748890 0.004593 + 67 O 1 3.395215 3.358445 -0.753660 0.036770 + 68 O 1 3.374267 3.380882 -0.755150 -0.006615 + 69 O 1 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0.587 + 533 H 4 1.000 0.208 0.208 0.000 0.585 + + Total Charge 0.001 + !-----------------------------------------------------------------------------! + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -12660.651822947791516 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 O -0.01302314 0.00517014 0.02748927 + 2 1 O 0.00509338 -0.00388942 0.01117535 + 3 1 O 0.01131242 0.00022085 -0.02098758 + 4 1 O 0.00064765 0.00447900 -0.00329397 + 5 1 O 0.00492654 -0.01664632 -0.02290952 + 6 1 O 0.00813545 0.00187996 -0.03365007 + 7 1 O -0.00470982 -0.00741063 -0.02233724 + 8 1 O -0.01183712 0.01592870 -0.00213896 + 9 1 O -0.00029068 0.01158087 -0.00779233 + 10 1 O 0.03265298 0.01497823 0.03640874 + 11 1 O 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0.02642345 -0.00125801 + 393 1 O 0.00844917 0.00789236 -0.00754427 + 394 4 H -0.01731970 -0.01754577 -0.00556412 + 395 4 H 0.00631247 0.00736099 0.01335111 + 396 1 O 0.02523459 0.02667970 0.00199129 + 397 4 H -0.01413562 -0.01475479 -0.00171915 + 398 4 H -0.00954204 -0.00276954 0.00471752 + 399 1 O 0.00340632 0.02514796 0.03862404 + 400 4 H -0.00039012 -0.02898646 -0.03457702 + 401 4 H -0.00481226 0.00479583 -0.00931214 + 402 1 O 0.02316096 -0.04302800 0.01354819 + 403 4 H -0.00727631 0.02470838 -0.01508781 + 404 4 H -0.01462440 0.01032793 0.01246318 + 405 1 O -0.01139268 -0.01143114 0.01675326 + 406 4 H -0.00157294 -0.00615198 0.00730251 + 407 4 H 0.00119799 0.01295008 -0.01591069 + 408 1 O 0.00398007 0.00878748 0.00638212 + 409 4 H 0.00301964 -0.01084677 0.00297630 + 410 4 H -0.00349854 0.00410829 -0.00982675 + 411 1 O 0.02562134 -0.02304385 0.02354744 + 412 4 H -0.01960081 0.00259387 -0.02853207 + 413 4 H -0.00573224 0.02296981 0.00646157 + 414 1 O 0.01195475 0.04059049 0.00929232 + 415 4 H 0.00410349 -0.02668512 -0.01386294 + 416 4 H -0.02018805 -0.01921857 0.00532575 + 417 1 O -0.00377405 -0.00125549 0.01358160 + 418 4 H 0.00827790 -0.00159394 -0.01160190 + 419 4 H -0.00088510 0.00411535 -0.01002569 + 420 1 O 0.03279438 0.00717578 0.00926982 + 421 4 H -0.04861411 -0.00567495 -0.00529666 + 422 4 H 0.01438642 -0.00078972 0.00452067 + 423 1 O 0.00153508 -0.01505008 0.00236400 + 424 4 H 0.00088707 0.00206314 -0.00553999 + 425 4 H -0.00569285 0.00000667 0.00121140 + 426 1 O 0.01889761 0.01912719 0.02711289 + 427 4 H 0.01708281 -0.00249559 -0.02311792 + 428 4 H -0.03820341 -0.01783813 -0.01351090 + 429 1 O -0.00580547 0.02504580 -0.01205210 + 430 4 H -0.00050989 -0.00716534 0.01695965 + 431 4 H 0.00443094 -0.01975533 -0.00720515 + 432 1 O 0.01596761 -0.01340503 -0.01580318 + 433 4 H -0.00574043 0.00515109 -0.00173765 + 434 4 H -0.00672636 0.00795125 0.00933337 + 435 1 O -0.00932660 0.02715642 0.02081391 + 436 4 H 0.00684937 -0.02032540 -0.00936452 + 437 4 H 0.00157677 -0.00249502 -0.00090342 + 438 1 O -0.01780614 -0.00230212 -0.01922953 + 439 4 H 0.02344811 0.00904107 0.02881928 + 440 4 H 0.00353074 -0.01064872 -0.00841688 + 441 1 O 0.01881689 -0.04414648 0.00863954 + 442 4 H -0.02318119 -0.00376399 -0.00970431 + 443 4 H 0.00309286 0.03435338 0.00759242 + 444 1 O -0.02592585 -0.02576104 -0.01884088 + 445 4 H 0.01345163 0.02322627 0.02148683 + 446 4 H 0.00403985 0.00846671 -0.00161791 + 447 1 O -0.04691445 -0.02642039 0.01014075 + 448 4 H 0.03069772 0.02322423 -0.00669425 + 449 4 H 0.00929115 0.00020890 0.00094098 + 450 1 O 0.00661076 0.00683707 0.00277632 + 451 4 H -0.00210425 -0.00387021 -0.00184026 + 452 4 H -0.00382496 -0.00237550 -0.00149823 + 453 1 O 0.00166163 -0.00089996 -0.01013370 + 454 4 H -0.01059597 -0.01438592 0.00443714 + 455 4 H 0.00466735 -0.00006081 -0.00138541 + 456 1 O -0.00322278 -0.00218290 -0.02007763 + 457 4 H 0.00055419 -0.00369427 0.02019512 + 458 4 H -0.00104734 0.00760723 0.00392996 + 459 1 O -0.01274382 -0.00516863 -0.00117342 + 460 4 H -0.00372296 0.00696850 0.00327773 + 461 4 H 0.02458684 0.00059771 -0.00122075 + 462 1 O -0.01206042 -0.00113106 -0.00312620 + 463 4 H 0.00466233 0.00181378 0.00089190 + 464 4 H 0.00610814 0.00558408 -0.00352654 + 465 1 O -0.01439268 -0.00511941 0.00872662 + 466 4 H 0.00782522 0.00593008 0.00364410 + 467 4 H 0.00174069 -0.00003242 -0.01281425 + 468 1 O 0.01696060 -0.00913289 -0.01269289 + 469 4 H 0.00288742 -0.01135376 0.01305837 + 470 4 H -0.01450892 0.00909030 0.00244086 + 471 1 O -0.00700412 -0.01359567 0.01451125 + 472 4 H -0.00866194 -0.00430769 -0.02192188 + 473 4 H 0.01095353 0.02165443 0.00859616 + 474 1 O -0.00112316 0.00925946 0.02139935 + 475 4 H -0.00586761 -0.00948251 -0.00956976 + 476 4 H 0.01108787 0.00302700 -0.01261579 + 477 1 O -0.00373746 0.01607912 -0.02856054 + 478 4 H 0.00736524 -0.00284736 0.01481582 + 479 4 H -0.00413145 -0.01268640 0.00507218 + 480 1 O 0.01571137 -0.00315643 -0.02432597 + 481 4 H -0.00198616 -0.01195156 0.01660894 + 482 4 H -0.01443877 0.01202238 0.01134420 + 483 1 O -0.00071949 -0.02196422 0.00539243 + 484 4 H -0.00691786 0.00151193 0.00040050 + 485 4 H 0.00342703 0.02042705 -0.00067673 + 486 1 O -0.00237897 0.00490010 -0.01416196 + 487 4 H -0.00426903 -0.00694373 0.00407984 + 488 4 H -0.00151654 0.00283301 0.00273080 + 489 1 O -0.01661534 0.04166293 0.00129777 + 490 4 H 0.00811761 0.00038431 -0.00578936 + 491 4 H -0.00021130 -0.03956256 -0.00220068 + 492 1 O -0.00366059 -0.00114429 0.00119193 + 493 4 H -0.01388331 0.00229401 -0.00124632 + 494 4 H 0.01735857 -0.00521714 -0.00069582 + 495 1 O 0.00378296 0.01577526 0.01778460 + 496 4 H 0.00118341 0.01118412 -0.02493382 + 497 4 H -0.00827012 -0.01890763 0.00098508 + 498 1 O 0.02184604 0.00078333 0.00030510 + 499 4 H -0.00661996 -0.00183867 -0.00870242 + 500 4 H -0.00586827 -0.00287909 0.00769710 + 501 1 O -0.00564986 0.00721173 -0.04257756 + 502 4 H -0.00875047 -0.00825447 0.02511411 + 503 4 H 0.02945088 0.00247617 0.01616041 + 504 1 O -0.06208463 0.01766570 -0.00081774 + 505 4 H 0.07395588 -0.00515672 -0.01641991 + 506 4 H -0.01070391 -0.00080965 0.00489091 + 507 1 O -0.03429425 -0.01143226 0.01297907 + 508 4 H 0.01183251 0.00940445 -0.01670752 + 509 4 H 0.01680022 -0.01197326 0.00214065 + 510 1 O -0.01744073 0.00825362 -0.05845891 + 511 4 H 0.00794579 -0.03479268 0.02710782 + 512 4 H 0.00455474 0.01662851 0.02206292 + 513 1 O -0.01549976 -0.01590603 -0.01020897 + 514 4 H 0.00599518 -0.02039332 -0.00712936 + 515 4 H 0.01436547 0.03711717 0.01170834 + 516 1 O 0.02754552 -0.03752913 -0.00971951 + 517 4 H -0.02344078 0.00764919 -0.00725667 + 518 4 H -0.00156540 0.02070395 0.01184972 + 519 1 O 0.00045550 -0.00097175 -0.00246456 + 520 4 H 0.00540815 -0.00040123 0.00886100 + 521 4 H 0.00500251 0.00753129 -0.01016911 + 522 1 O -0.01268250 0.02144982 -0.01468069 + 523 4 H 0.01377769 -0.01242911 0.00608422 + 524 4 H 0.00393336 -0.00364380 0.00870654 + 525 1 O -0.00500512 0.01325406 0.00185992 + 526 4 H 0.00309121 -0.01169384 -0.00516007 + 527 4 H 0.00552463 -0.00024519 -0.00007231 + 528 1 O -0.04065192 -0.03899641 0.00623545 + 529 4 H -0.00052293 0.01833954 0.00541456 + 530 4 H 0.02726171 0.01236314 -0.00957289 + 531 1 O 0.02617354 0.01009765 -0.05581856 + 532 4 H -0.01079241 -0.01869689 0.02286808 + 533 4 H -0.00753565 0.00874587 0.02340166 + SUM OF ATOMIC FORCES 0.00224011 -0.00647675 -0.00107081 0.00693636 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 9 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 398.00 377.60 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606518229E+05 -0.126606927638E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.2 0.00427306 -12576.7702805028 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.8 -12596.1158034115 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.4 0.00243676 -12633.8441189709 -5.71E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.41E+00 3.7 -12650.5072918297 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.41E+00 7.3 0.00221139 -12650.9219053344 -1.71E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.20E+00 3.8 -12649.4774616875 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.20E+00 7.4 0.00117385 -12657.3272986107 -6.41E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.21E+00 3.7 -12659.3571786322 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.21E+00 7.3 0.00057020 -12659.3628247583 -2.04E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.27E+00 3.7 -12659.9563550778 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.27E+00 7.4 0.00043897 -12659.9886691205 -6.26E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.22E+00 3.8 -12660.2750125203 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.22E+00 7.3 0.00041290 -12660.2890917832 -3.00E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.14E+00 3.8 -12660.3888109750 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.14E+00 7.3 0.00031505 -12660.4536110836 -1.65E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.15E+00 3.8 -12660.5578530773 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.15E+00 7.4 0.00017583 -12660.5586225302 -1.05E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.28E+00 3.7 -12660.6066818975 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.28E+00 7.3 0.00014562 -12660.6204103783 -6.18E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.16E+00 3.7 -12660.6306003735 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.16E+00 7.3 0.00013602 -12660.6444150170 -2.40E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.14E+00 3.7 -12660.6627083867 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.14E+00 7.3 0.00009244 -12660.6630171977 -1.86E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.22E+00 3.8 -12660.6748032843 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.22E+00 7.3 0.00007554 -12660.6765997363 -1.36E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.21E+00 3.7 -12660.6851261632 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.21E+00 7.3 0.00005799 -12660.6851542474 -8.55E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.16E+00 3.7 -12660.6887429690 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.16E+00 7.3 0.00004552 -12660.6890671934 -3.91E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.16E+00 3.8 -12660.6914841531 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.16E+00 7.3 0.00003611 -12660.6914841623 -2.42E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.16E+00 3.7 -12660.6929565075 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.16E+00 7.3 0.00002701 -12660.6929579428 -1.47E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.22E+00 3.7 -12660.6940073182 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.22E+00 7.3 0.00002359 -12660.6940907676 -1.13E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.13E+00 3.7 -12660.6943541457 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.13E+00 7.3 0.00001749 -12660.6946004474 -5.10E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.20E+00 3.7 -12660.6949850964 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.20E+00 7.3 0.00001363 -12660.6950472859 -4.47E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.22E+00 3.7 -12660.6953331884 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.22E+00 7.3 0.00001117 -12660.6953340319 -2.87E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.15E+00 3.7 -12660.6954360441 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.15E+00 7.3 0.00000911 -12660.6954650658 -1.31E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.16E+00 3.7 -12660.6955598891 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.16E+00 7.3 0.00000673 -12660.6955606248 -9.56E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.22E+00 3.7 -12660.6956269893 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.22E+00 7.3 0.00000588 -12660.6956323218 -7.17E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.16E+00 3.7 -12660.6956649953 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.16E+00 7.3 0.00000477 -12660.6956713300 -3.90E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.17E+00 3.7 -12660.6956990977 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000460186294 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.88681018981697 + Hartree energy: 5808.15368254160512 + Exchange-correlation energy: -1762.65804734273433 + Dispersion energy: -1.38095059911194 + + DFT+U energy: -0.61805284647159 + + Total energy: -12660.69569909773054 + + outer SCF iter = 1 RMS gradient = 0.48E-05 energy = -12660.6956990977 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.6 0.00000532 -12660.6956992856 -2.80E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.66E-01 3.6 -12660.6957121477 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.66E-01 7.1 0.00000434 -12660.6957127125 -1.34E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.11E+00 3.6 -12660.6957251657 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.11E+00 7.1 0.00000448 -12660.6957274865 -1.48E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.81E-01 3.6 -12660.6957376400 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.81E-01 7.1 0.00000338 -12660.6957391239 -1.16E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.70E-01 3.6 -12660.6957447498 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.70E-01 7.1 0.00000250 -12660.6957448831 -5.76E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.80E-01 3.6 -12660.6957483898 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.80E-01 7.1 0.00000188 -12660.6957484395 -3.56E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.74E-01 3.6 -12660.6957502887 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.74E-01 7.1 0.00000141 -12660.6957503017 -1.86E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.82E-01 3.6 -12660.6957514581 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.82E-01 7.1 0.00000120 -12660.6957514703 -1.17E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.82E-01 3.6 -12660.6957523151 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.82E-01 7.1 0.00000094 -12660.6957523151 -8.45E-07 + + *** SCF run converged in 17 steps *** + + + Electronic density on regular grids: -2551.9999999999 0.0000000001 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: 0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000460186294 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.89268744558740 + Hartree energy: 5808.14877197755050 + Exchange-correlation energy: -1762.65878917204054 + Dispersion energy: -1.38095059911194 + + DFT+U energy: -0.61833092623033 + + Total energy: -12660.69575231508134 + + outer SCF iter = 2 RMS gradient = 0.94E-06 energy = -12660.6957523151 + outer SCF loop converged in 2 iterations or 67 steps + + + Integrated absolute spin density : 180.1237295872 + Ideal and single determinant S**2 : 0.000000 94.572098 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.226981 3.301796 -0.528777 -0.074814 + 2 O 1 3.198751 3.292055 -0.490807 -0.093304 + 3 O 1 3.217243 3.301782 -0.519025 -0.084540 + 4 O 1 3.205879 3.290496 -0.496376 -0.084617 + 5 O 1 3.217066 3.284352 -0.501418 -0.067286 + 6 O 1 3.232219 3.318061 -0.550280 -0.085842 + 7 O 1 3.231611 3.301158 -0.532769 -0.069547 + 8 O 1 3.210143 3.293269 -0.503412 -0.083126 + 9 O 1 3.242128 3.313198 -0.555326 -0.071071 + 10 O 1 3.262565 3.314513 -0.577077 -0.051948 + 11 O 1 3.247258 3.321116 -0.568373 -0.073858 + 12 O 1 3.206556 3.293525 -0.500081 -0.086969 + 13 O 1 3.253598 3.302872 -0.556471 -0.049274 + 14 O 1 3.199979 3.279261 -0.479240 -0.079282 + 15 O 1 3.213672 3.293472 -0.507145 -0.079800 + 16 O 1 3.227486 3.295394 -0.522880 -0.067908 + 17 Co 2 6.720922 9.519130 0.759949 -2.798208 + 18 Co 2 6.703280 9.503877 0.792843 -2.800597 + 19 Co 2 6.699826 9.500580 0.799594 -2.800754 + 20 Co 2 6.721037 9.516931 0.762032 -2.795893 + 21 Co 2 6.727605 9.516570 0.755825 -2.788965 + 22 Co 2 6.698841 9.514060 0.787099 -2.815218 + 23 Co 2 6.713565 9.529794 0.756642 -2.816229 + 24 Co 2 6.713655 9.512760 0.773585 -2.799105 + 25 Co 2 6.728391 9.525291 0.746317 -2.796900 + 26 Co 2 6.723312 9.510055 0.766633 -2.786743 + 27 Co 2 6.675302 9.497995 0.826703 -2.822694 + 28 Co 2 6.713590 9.513624 0.772786 -2.800034 + 29 Co 2 6.690643 9.500615 0.808742 -2.809972 + 30 Co 2 6.719710 9.517171 0.763119 -2.797461 + 31 Co 2 6.713985 9.516858 0.769157 -2.802872 + 32 Co 2 6.704784 9.509691 0.785524 -2.804907 + 33 O 1 3.395211 3.374434 -0.769645 0.020777 + 34 O 1 3.375713 3.379824 -0.755537 -0.004112 + 35 O 1 3.365015 3.382482 -0.747497 -0.017467 + 36 O 1 3.382213 3.379467 -0.761680 0.002745 + 37 O 1 3.390902 3.376892 -0.767794 0.014010 + 38 O 1 3.389860 3.379177 -0.769036 0.010683 + 39 O 1 3.379596 3.376795 -0.756391 0.002801 + 40 O 1 3.387848 3.382990 -0.770838 0.004858 + 41 O 1 3.365604 3.405796 -0.771401 -0.040192 + 42 O 1 3.361624 3.383065 -0.744689 -0.021441 + 43 O 1 3.371906 3.386021 -0.757927 -0.014115 + 44 O 1 3.381286 3.380935 -0.762222 0.000351 + 45 O 1 3.383979 3.381352 -0.765331 0.002628 + 46 O 1 3.381242 3.390613 -0.771855 -0.009371 + 47 O 1 3.372394 3.389063 -0.761457 -0.016669 + 48 O 1 3.381073 3.379444 -0.760517 0.001629 + 49 Co 3 9.514619 6.744049 0.741332 2.770571 + 50 Co 3 9.507075 6.735573 0.757352 2.771502 + 51 Co 3 9.513544 6.728525 0.757932 2.785019 + 52 Co 3 9.510519 6.741239 0.748241 2.769280 + 53 Co 3 9.507796 6.722519 0.769685 2.785277 + 54 Co 3 9.508083 6.719731 0.772187 2.788352 + 55 Co 3 9.507455 6.724558 0.767987 2.782897 + 56 Co 3 9.507441 6.730423 0.762136 2.777017 + 57 Co 3 9.511116 6.733308 0.755575 2.777808 + 58 Co 3 9.512747 6.736887 0.750366 2.775860 + 59 Co 3 9.514800 6.731874 0.753326 2.782926 + 60 Co 3 9.510584 6.728244 0.761172 2.782339 + 61 Co 3 9.513499 6.738531 0.747969 2.774968 + 62 Co 3 9.509679 6.736780 0.753542 2.772899 + 63 Co 3 9.508027 6.728283 0.763690 2.779744 + 64 Co 3 9.502481 6.722880 0.774639 2.779602 + 65 O 1 3.377975 3.382641 -0.760616 -0.004666 + 66 O 1 3.367571 3.379677 -0.747248 -0.012105 + 67 O 1 3.387678 3.371209 -0.758887 0.016468 + 68 O 1 3.366290 3.382758 -0.749048 -0.016468 + 69 O 1 3.382975 3.380502 -0.763477 0.002472 + 70 O 1 3.382863 3.373005 -0.755868 0.009858 + 71 O 1 3.394678 3.359933 -0.754610 0.034745 + 72 O 1 3.377752 3.382527 -0.760279 -0.004775 + 73 O 1 3.384854 3.377748 -0.762602 0.007106 + 74 O 1 3.379734 3.379638 -0.759372 0.000097 + 75 O 1 3.374666 3.383470 -0.758135 -0.008804 + 76 O 1 3.391436 3.364553 -0.755990 0.026883 + 77 O 1 3.367332 3.391677 -0.759010 -0.024345 + 78 O 1 3.380260 3.383350 -0.763610 -0.003090 + 79 O 1 3.375709 3.384798 -0.760507 -0.009089 + 80 O 1 3.369669 3.385652 -0.755321 -0.015982 + 81 Co 2 6.733619 9.508572 0.757809 -2.774953 + 82 Co 2 6.729403 9.510530 0.760067 -2.781127 + 83 Co 2 6.733695 9.510797 0.755508 -2.777102 + 84 Co 2 6.725741 9.506574 0.767685 -2.780833 + 85 Co 2 6.732393 9.512866 0.754742 -2.780473 + 86 Co 2 6.749510 9.520383 0.730107 -2.770872 + 87 Co 2 6.740093 9.510424 0.749483 -2.770331 + 88 Co 2 6.731586 9.508691 0.759722 -2.777105 + 89 Co 2 6.722942 9.504723 0.772335 -2.781781 + 90 Co 2 6.737093 9.505198 0.757708 -2.768105 + 91 Co 2 6.732498 9.505276 0.762226 -2.772778 + 92 Co 2 6.728330 9.515402 0.756268 -2.787072 + 93 Co 2 6.747108 9.516921 0.735972 -2.769813 + 94 Co 2 6.719520 9.503811 0.776668 -2.784291 + 95 Co 2 6.734560 9.511380 0.754060 -2.776819 + 96 Co 2 6.740459 9.511071 0.748471 -2.770612 + 97 O 1 3.373955 3.374228 -0.748182 -0.000273 + 98 O 1 3.370105 3.382027 -0.752132 -0.011923 + 99 O 1 3.362949 3.391706 -0.754655 -0.028757 + 100 O 1 3.388443 3.372267 -0.760710 0.016176 + 101 O 1 3.377774 3.379872 -0.757646 -0.002098 + 102 O 1 3.391904 3.371280 -0.763184 0.020624 + 103 O 1 3.386150 3.379247 -0.765397 0.006903 + 104 O 1 3.373615 3.375618 -0.749233 -0.002002 + 105 O 1 3.390811 3.372555 -0.763366 0.018255 + 106 O 1 3.392069 3.370185 -0.762254 0.021884 + 107 O 1 3.355145 3.394446 -0.749591 -0.039301 + 108 O 1 3.375976 3.392835 -0.768811 -0.016858 + 109 O 1 3.373252 3.393912 -0.767165 -0.020660 + 110 O 1 3.386205 3.376778 -0.762983 0.009426 + 111 O 1 3.382494 3.367176 -0.749670 0.015318 + 112 O 1 3.375556 3.374442 -0.749998 0.001113 + 113 Co 3 9.512715 6.706503 0.780782 2.806211 + 114 Co 3 9.520117 6.726646 0.753237 2.793471 + 115 Co 3 9.519025 6.707192 0.773784 2.811833 + 116 Co 3 9.518934 6.719574 0.761492 2.799360 + 117 Co 3 9.505478 6.686359 0.808163 2.819119 + 118 Co 3 9.516417 6.724440 0.759143 2.791978 + 119 Co 3 9.516480 6.710971 0.772549 2.805508 + 120 Co 3 9.507767 6.710777 0.781456 2.796989 + 121 Co 3 9.515465 6.720291 0.764244 2.795174 + 122 Co 3 9.510681 6.704861 0.784458 2.805821 + 123 Co 3 9.522493 6.724201 0.753306 2.798292 + 124 Co 3 9.504886 6.690403 0.804711 2.814484 + 125 Co 3 9.513741 6.722207 0.764052 2.791534 + 126 Co 3 9.519780 6.721439 0.758781 2.798341 + 127 Co 3 9.506563 6.708201 0.785235 2.798362 + 128 Co 3 9.512673 6.708716 0.778611 2.803956 + 129 O 1 3.307303 3.251358 -0.558662 0.055945 + 130 O 1 3.288044 3.204736 -0.492780 0.083309 + 131 O 1 3.287617 3.218357 -0.505974 0.069260 + 132 O 1 3.302777 3.241925 -0.544703 0.060852 + 133 O 1 3.323877 3.249247 -0.573125 0.074630 + 134 O 1 3.307314 3.224605 -0.531919 0.082709 + 135 O 1 3.311827 3.198685 -0.510512 0.113142 + 136 O 1 3.276206 3.206604 -0.482811 0.069602 + 137 O 1 3.295083 3.218781 -0.513864 0.076302 + 138 O 1 3.294331 3.209340 -0.503672 0.084991 + 139 O 1 3.299624 3.223456 -0.523080 0.076168 + 140 O 1 3.292152 3.211040 -0.503193 0.081112 + 141 O 1 3.292828 3.213532 -0.506360 0.079295 + 142 O 1 3.302123 3.224070 -0.526193 0.078053 + 143 O 1 3.296817 3.217991 -0.514808 0.078826 + 144 O 1 3.294435 3.211488 -0.505923 0.082947 + 145 H 4 0.434454 0.438586 0.126960 -0.004132 + 146 H 4 0.424974 0.430451 0.144575 -0.005477 + 147 H 4 0.430996 0.433855 0.135148 -0.002859 + 148 H 4 0.432620 0.438795 0.128585 -0.006176 + 149 H 4 0.427884 0.438373 0.133744 -0.010489 + 150 H 4 0.414572 0.415092 0.170336 -0.000520 + 151 H 4 0.440822 0.446225 0.112953 -0.005403 + 152 H 4 0.434576 0.440390 0.125034 -0.005814 + 153 H 4 0.421589 0.426893 0.151518 -0.005304 + 154 H 4 0.416300 0.423148 0.160552 -0.006848 + 155 H 4 0.416839 0.423268 0.159894 -0.006429 + 156 H 4 0.432459 0.439924 0.127617 -0.007466 + 157 H 4 0.438918 0.443260 0.117821 -0.004342 + 158 H 4 0.428864 0.436307 0.134830 -0.007443 + 159 H 4 0.425522 0.431669 0.142809 -0.006147 + 160 H 4 0.426754 0.434638 0.138609 -0.007884 + 161 H 4 0.435944 0.427795 0.136261 0.008150 + 162 H 4 0.442171 0.437006 0.120823 0.005164 + 163 H 4 0.435691 0.430760 0.133549 0.004930 + 164 H 4 0.461456 0.455648 0.082896 0.005808 + 165 H 4 0.429976 0.420494 0.149530 0.009481 + 166 H 4 0.433420 0.428914 0.137666 0.004506 + 167 H 4 0.421150 0.416548 0.162301 0.004602 + 168 H 4 0.441832 0.432881 0.125287 0.008951 + 169 H 4 0.438766 0.429939 0.131295 0.008828 + 170 H 4 0.432770 0.425685 0.141545 0.007084 + 171 H 4 0.435001 0.427874 0.137125 0.007127 + 172 H 4 0.443296 0.437828 0.118876 0.005467 + 173 H 4 0.434230 0.427952 0.137818 0.006278 + 174 H 4 0.430224 0.424056 0.145721 0.006168 + 175 H 4 0.437626 0.429392 0.132982 0.008233 + 176 H 4 0.433752 0.428251 0.137997 0.005500 + 177 O 1 3.140000 3.138297 -0.278298 0.001703 + 178 H 4 0.430277 0.430286 0.139437 -0.000008 + 179 H 4 0.424124 0.422757 0.153119 0.001366 + 180 O 1 3.159863 3.159965 -0.319828 -0.000103 + 181 H 4 0.421824 0.421829 0.156346 -0.000005 + 182 H 4 0.423078 0.423218 0.153704 -0.000140 + 183 O 1 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energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -12660.695752781699412 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 O 0.01411182 -0.01086828 -0.00073614 + 2 1 O 0.01938486 -0.00538580 0.00787839 + 3 1 O 0.00471603 0.00722541 -0.00273005 + 4 1 O -0.00937363 0.00936205 -0.00199939 + 5 1 O -0.01767004 -0.01123255 0.00947618 + 6 1 O 0.02478993 -0.00217191 0.05582419 + 7 1 O 0.00630082 -0.00257064 -0.01320304 + 8 1 O 0.01789306 0.00277529 -0.00032255 + 9 1 O 0.00690972 0.00607884 0.01286770 + 10 1 O 0.03476100 -0.04102080 0.02369966 + 11 1 O -0.00373919 0.01306747 0.02622736 + 12 1 O -0.00073253 -0.01577132 -0.00806612 + 13 1 O -0.00059549 -0.00737791 0.01392302 + 14 1 O -0.01917796 0.00515990 0.01872740 + 15 1 O -0.02491244 -0.00018477 0.01847260 + 16 1 O -0.00125573 0.00153536 -0.00853484 + 17 2 Co -0.00487286 0.00982733 0.02021246 + 18 2 Co -0.00238282 -0.00189345 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-0.03434230 + 468 1 O 0.01709876 0.00007091 -0.00904195 + 469 4 H -0.00964592 0.02327518 0.00546083 + 470 4 H -0.00463543 -0.01909537 0.00903716 + 471 1 O -0.00085567 0.02103692 -0.01429592 + 472 4 H 0.00108744 0.00150995 0.00055788 + 473 4 H -0.00363062 -0.01760986 0.00656743 + 474 1 O -0.00769391 -0.01043106 0.00735112 + 475 4 H 0.01441804 0.00041092 0.00802677 + 476 4 H -0.00219076 0.01606182 -0.01698503 + 477 1 O 0.02498226 0.02074367 -0.01834621 + 478 4 H -0.00068479 -0.02493481 -0.02851696 + 479 4 H -0.02463835 0.00649619 0.04101716 + 480 1 O -0.01657203 0.02756078 0.01059758 + 481 4 H -0.00983476 0.00189294 0.00176079 + 482 4 H 0.02259120 -0.02551170 -0.00778340 + 483 1 O 0.00921925 0.00580668 0.02011580 + 484 4 H -0.01351518 0.00045122 -0.02127834 + 485 4 H 0.00608167 -0.00521596 -0.00085034 + 486 1 O 0.00152919 -0.00003065 0.01101726 + 487 4 H 0.00133599 -0.00960344 -0.00207770 + 488 4 H -0.00357406 0.00669276 -0.00946136 + 489 1 O 0.01051390 -0.00741412 0.04145743 + 490 4 H -0.00348738 0.01491934 0.00683874 + 491 4 H -0.00017213 0.00811098 -0.04235409 + 492 1 O 0.01692564 -0.00380498 0.00302905 + 493 4 H 0.00175188 0.00411485 0.00642422 + 494 4 H -0.02174286 -0.00617283 0.00279203 + 495 1 O 0.00859764 -0.03285120 -0.00483413 + 496 4 H 0.00536656 -0.00092491 0.00418497 + 497 4 H -0.00060547 0.03077081 -0.00074977 + 498 1 O -0.00656134 0.00219074 0.01011277 + 499 4 H 0.00582149 -0.00276911 0.00538475 + 500 4 H -0.00006485 0.00194590 -0.01197406 + 501 1 O 0.00998171 -0.03200196 0.04548215 + 502 4 H -0.00065519 0.03757057 -0.03144964 + 503 4 H -0.00599389 0.00251789 -0.00694225 + 504 1 O 0.01286059 -0.03846129 0.01685980 + 505 4 H -0.00564239 0.01340794 -0.00089667 + 506 4 H -0.00812462 0.02612695 -0.01063054 + 507 1 O 0.00753851 0.02478389 0.00455413 + 508 4 H -0.00027074 -0.02395771 0.00382429 + 509 4 H -0.00745219 -0.00355632 -0.00810214 + 510 1 O 0.00224180 0.00430241 0.00883519 + 511 4 H -0.00300031 0.00371804 -0.00080097 + 512 4 H -0.00031904 -0.00277275 -0.01542096 + 513 1 O 0.00889767 0.03918246 0.01317616 + 514 4 H -0.00978166 -0.01954071 0.00887791 + 515 4 H 0.00016488 -0.01901480 -0.02761957 + 516 1 O -0.03270861 0.02945987 0.01421464 + 517 4 H 0.01847932 -0.00716821 0.00668532 + 518 4 H 0.01697505 -0.01764692 -0.01533158 + 519 1 O -0.02422607 -0.00793827 -0.00854624 + 520 4 H 0.00956555 0.00919077 0.00676397 + 521 4 H -0.00176199 -0.00274337 0.00935840 + 522 1 O -0.00649458 -0.05190977 0.01080634 + 523 4 H -0.00444705 0.02268376 -0.01225404 + 524 4 H 0.00604891 0.01136081 0.00389764 + 525 1 O 0.00006633 -0.00591116 -0.03505297 + 526 4 H -0.00371581 0.00132435 0.01740074 + 527 4 H 0.01220725 -0.00255484 0.01048749 + 528 1 O 0.01468827 0.00747252 -0.00201843 + 529 4 H -0.00473526 0.00219554 0.00232722 + 530 4 H -0.01679532 -0.01410388 0.00654353 + 531 1 O -0.01939531 0.00307578 0.00735347 + 532 4 H 0.00612019 0.00280678 0.00562981 + 533 4 H 0.00860481 -0.00439998 -0.00625381 + SUM OF ATOMIC FORCES 0.00266408 0.00588627 -0.00387493 0.00753396 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 10 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 387.83 378.74 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606957528E+05 -0.126606930959E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.2 0.00405871 -12573.0423398823 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.8 -12590.6747856801 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.4 0.00249615 -12627.4062306580 -5.44E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.47E+00 3.8 -12646.1247920223 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.47E+00 7.3 0.00199429 -12647.9672460075 -2.06E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.24E+00 3.8 -12648.8136051150 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.24E+00 7.4 0.00123102 -12655.1975264833 -7.23E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.33E+00 3.7 -12658.5027131262 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.33E+00 7.3 0.00116584 -12658.1744050538 -2.98E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.77E-01 3.8 -12654.7073437080 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.77E-01 7.3 0.00101046 -12658.5100379261 -3.36E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.16E+00 3.8 -12659.3608639892 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.16E+00 7.4 0.00067865 -12659.6349077493 -1.12E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.98E-01 3.8 -12659.7883718498 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.98E-01 7.3 0.00054031 -12659.9186507300 -2.84E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.15E+00 3.8 -12660.1946491917 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.15E+00 7.4 0.00032916 -12660.2313677397 -3.13E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.25E+00 3.8 -12660.3902331737 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.25E+00 7.4 0.00029816 -12660.4187099344 -1.87E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.99E-01 3.8 -12660.3285033369 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.99E-01 7.3 0.00024091 -12660.4790528771 -6.03E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.17E+00 3.7 -12660.5358380706 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.17E+00 7.3 0.00016013 -12660.5476286711 -6.86E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.20E+00 3.7 -12660.5828574597 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.20E+00 7.3 0.00016035 -12660.5835973446 -3.60E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.11E+00 3.7 -12660.5924973257 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.11E+00 7.4 0.00012533 -12660.6042077773 -2.06E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.15E+00 3.7 -12660.6201921345 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.15E+00 7.3 0.00010058 -12660.6214195863 -1.72E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.14E+00 3.8 -12660.6313731762 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.14E+00 7.3 0.00006556 -12660.6314808961 -1.01E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.17E+00 3.7 -12660.6366172635 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.17E+00 7.3 0.00006551 -12660.6368316592 -5.35E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.99E-01 3.8 -12660.6381116926 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.99E-01 7.3 0.00004411 -12660.6398626563 -3.03E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.23E+00 3.8 -12660.6420182642 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.23E+00 7.3 0.00003904 -12660.6430315748 -3.17E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.17E+00 3.8 -12660.6445909926 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.17E+00 7.3 0.00003499 -12660.6448422492 -1.81E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.12E+00 3.7 -12660.6456840202 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.12E+00 7.3 0.00002776 -12660.6458651558 -1.02E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.14E+00 3.7 -12660.6465976810 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.14E+00 7.3 0.00002146 -12660.6466119249 -7.47E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.20E+00 3.7 -12660.6472060651 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.20E+00 7.3 0.00001620 -12660.6472787848 -6.67E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.13E+00 3.7 -12660.6474648072 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.13E+00 7.3 0.00001561 -12660.6475303970 -2.52E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.13E+00 3.7 -12660.6477527629 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.13E+00 7.3 0.00001086 -12660.6477532586 -2.23E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.18E+00 3.8 -12660.6478910509 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000398548844 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.11336521538851 + Hartree energy: 5809.47434671744486 + Exchange-correlation energy: -1762.15192255498278 + Dispersion energy: -1.38984374841262 + + DFT+U energy: -0.61469502316240 + + Total energy: -12660.64789105093223 + + outer SCF iter = 1 RMS gradient = 0.11E-04 energy = -12660.6478910509 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.4 0.00001189 -12660.6479025175 -1.49E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.81E-01 3.6 -12660.6479845441 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.81E-01 7.1 0.00001273 -12660.6479845618 -8.20E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.92E-01 3.6 -12660.6480899377 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.92E-01 7.2 0.00001228 -12660.6480915072 -1.07E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.69E-01 3.6 -12660.6481563934 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.69E-01 7.1 0.00000856 -12660.6481653381 -7.38E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.57E-01 3.6 -12660.6481941752 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.57E-01 7.1 0.00000561 -12660.6481953408 -3.00E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.64E-01 3.6 -12660.6482096481 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.64E-01 7.1 0.00000418 -12660.6482098257 -1.45E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.70E-01 3.6 -12660.6482185052 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.70E-01 7.1 0.00000339 -12660.6482185639 -8.74E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.68E-01 3.6 -12660.6482241688 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.68E-01 7.1 0.00000271 -12660.6482241722 -5.61E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.74E-01 3.6 -12660.6482280247 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.74E-01 7.1 0.00000220 -12660.6482280466 -3.87E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.62E-01 3.6 -12660.6482301255 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.62E-01 7.1 0.00000152 -12660.6482301990 -2.15E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.64E-01 3.6 -12660.6482312538 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.64E-01 7.1 0.00000116 -12660.6482312541 -1.06E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.71E-01 3.6 -12660.6482319311 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.71E-01 7.1 0.00000093 -12660.6482319391 -6.85E-07 + + *** SCF run converged in 23 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000398548844 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.09642305642774 + Hartree energy: 5809.48789860273246 + Exchange-correlation energy: -1762.14876074802578 + Dispersion energy: -1.38984374841262 + + DFT+U energy: -0.61480744458271 + + Total energy: -12660.64823193906886 + + outer SCF iter = 2 RMS gradient = 0.93E-06 energy = -12660.6482319391 + outer SCF loop converged in 2 iterations or 73 steps + + + Integrated absolute spin density : 180.0240507995 + Ideal and single determinant S**2 : 0.000000 94.554380 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.217208 3.296141 -0.513349 -0.078934 + 2 O 1 3.192011 3.291124 -0.483135 -0.099113 + 3 O 1 3.193379 3.288035 -0.481414 -0.094655 + 4 O 1 3.234840 3.310094 -0.544934 -0.075254 + 5 O 1 3.223974 3.301145 -0.525120 -0.077171 + 6 O 1 3.234326 3.324699 -0.559026 -0.090373 + 7 O 1 3.224688 3.302258 -0.526945 -0.077570 + 8 O 1 3.207528 3.299798 -0.507326 -0.092269 + 9 O 1 3.215960 3.305978 -0.521938 -0.090018 + 10 O 1 3.181038 3.199274 -0.380312 -0.018236 + 11 O 1 3.204621 3.281147 -0.485768 -0.076526 + 12 O 1 3.208107 3.284889 -0.492995 -0.076782 + 13 O 1 3.244604 3.297007 -0.541611 -0.052402 + 14 O 1 3.208154 3.288862 -0.497016 -0.080708 + 15 O 1 3.227797 3.297527 -0.525324 -0.069729 + 16 O 1 3.212641 3.294059 -0.506700 -0.081419 + 17 Co 2 6.705834 9.510172 0.783993 -2.804338 + 18 Co 2 6.691805 9.497985 0.810210 -2.806180 + 19 Co 2 6.723134 9.513892 0.762974 -2.790757 + 20 Co 2 6.697152 9.506258 0.796590 -2.809106 + 21 Co 2 6.727903 9.519600 0.752497 -2.791697 + 22 Co 2 6.707157 9.518695 0.774148 -2.811538 + 23 Co 2 6.705758 9.527627 0.766616 -2.821869 + 24 Co 2 6.720961 9.515418 0.763621 -2.794458 + 25 Co 2 6.710659 9.517387 0.771954 -2.806728 + 26 Co 2 6.715319 9.508986 0.775695 -2.793666 + 27 Co 2 6.704443 9.515583 0.779974 -2.811139 + 28 Co 2 6.718116 9.516500 0.765384 -2.798384 + 29 Co 2 6.711749 9.510271 0.777980 -2.798522 + 30 Co 2 6.718707 9.512161 0.769132 -2.793454 + 31 Co 2 6.694110 9.506629 0.799261 -2.812519 + 32 Co 2 6.721962 9.516835 0.761203 -2.794873 + 33 O 1 3.392078 3.370303 -0.762381 0.021775 + 34 O 1 3.380654 3.370981 -0.751635 0.009673 + 35 O 1 3.377174 3.383326 -0.760500 -0.006152 + 36 O 1 3.375899 3.384963 -0.760863 -0.009064 + 37 O 1 3.375596 3.387527 -0.763123 -0.011931 + 38 O 1 3.388561 3.373137 -0.761698 0.015424 + 39 O 1 3.383518 3.373819 -0.757336 0.009699 + 40 O 1 3.382361 3.372070 -0.754431 0.010290 + 41 O 1 3.374073 3.394068 -0.768141 -0.019995 + 42 O 1 3.382864 3.381189 -0.764053 0.001675 + 43 O 1 3.376891 3.382292 -0.759182 -0.005401 + 44 O 1 3.386563 3.373018 -0.759581 0.013545 + 45 O 1 3.372493 3.372762 -0.745255 -0.000269 + 46 O 1 3.365194 3.396641 -0.761836 -0.031447 + 47 O 1 3.383921 3.374654 -0.758575 0.009267 + 48 O 1 3.381399 3.376916 -0.758315 0.004483 + 49 Co 3 9.517187 6.742221 0.740593 2.774966 + 50 Co 3 9.512776 6.746653 0.740571 2.766123 + 51 Co 3 9.513142 6.729997 0.756861 2.783144 + 52 Co 3 9.511374 6.737727 0.750899 2.773648 + 53 Co 3 9.522490 6.744767 0.732743 2.777723 + 54 Co 3 9.511532 6.733933 0.754535 2.777599 + 55 Co 3 9.508109 6.736236 0.755654 2.771873 + 56 Co 3 9.508427 6.729625 0.761948 2.778801 + 57 Co 3 9.505206 6.727173 0.767621 2.778033 + 58 Co 3 9.502894 6.724119 0.772987 2.778776 + 59 Co 3 9.507199 6.729488 0.763313 2.777712 + 60 Co 3 9.510161 6.731987 0.757852 2.778174 + 61 Co 3 9.519236 6.751012 0.729752 2.768224 + 62 Co 3 9.508922 6.734544 0.756534 2.774378 + 63 Co 3 9.514847 6.733406 0.751746 2.781441 + 64 Co 3 9.507150 6.737469 0.755381 2.769680 + 65 O 1 3.385838 3.376240 -0.762078 0.009598 + 66 O 1 3.365791 3.382087 -0.747878 -0.016296 + 67 O 1 3.379984 3.378845 -0.758829 0.001139 + 68 O 1 3.383716 3.376855 -0.760572 0.006861 + 69 O 1 3.385229 3.375811 -0.761040 0.009418 + 70 O 1 3.358321 3.384672 -0.742993 -0.026350 + 71 O 1 3.371726 3.379522 -0.751247 -0.007796 + 72 O 1 3.364233 3.367399 -0.731632 -0.003166 + 73 O 1 3.381348 3.370296 -0.751643 0.011052 + 74 O 1 3.380508 3.379212 -0.759719 0.001296 + 75 O 1 3.390016 3.363811 -0.753827 0.026205 + 76 O 1 3.373274 3.392718 -0.765992 -0.019443 + 77 O 1 3.372546 3.380303 -0.752849 -0.007758 + 78 O 1 3.381797 3.375717 -0.757513 0.006080 + 79 O 1 3.370098 3.367715 -0.737813 0.002382 + 80 O 1 3.376888 3.385965 -0.762852 -0.009077 + 81 Co 2 6.733266 9.511234 0.755500 -2.777968 + 82 Co 2 6.731758 9.511266 0.756976 -2.779508 + 83 Co 2 6.741621 9.515006 0.743373 -2.773385 + 84 Co 2 6.734313 9.513961 0.751726 -2.779649 + 85 Co 2 6.741118 9.513740 0.745143 -2.772622 + 86 Co 2 6.731083 9.506625 0.762292 -2.775541 + 87 Co 2 6.725972 9.510466 0.763562 -2.784494 + 88 Co 2 6.736906 9.517754 0.745340 -2.780848 + 89 Co 2 6.737012 9.510605 0.752383 -2.773593 + 90 Co 2 6.748197 9.509220 0.742583 -2.761023 + 91 Co 2 6.734949 9.510981 0.754070 -2.776032 + 92 Co 2 6.747073 9.510382 0.742546 -2.763309 + 93 Co 2 6.736468 9.510889 0.752643 -2.774421 + 94 Co 2 6.735932 9.514456 0.749612 -2.778524 + 95 Co 2 6.727041 9.505256 0.767704 -2.778215 + 96 Co 2 6.735490 9.510964 0.753546 -2.775475 + 97 O 1 3.374974 3.375325 -0.750299 -0.000351 + 98 O 1 3.385078 3.372781 -0.757859 0.012297 + 99 O 1 3.388294 3.369858 -0.758151 0.018436 + 100 O 1 3.377308 3.388088 -0.765395 -0.010780 + 101 O 1 3.370063 3.384965 -0.755028 -0.014902 + 102 O 1 3.392448 3.360057 -0.752505 0.032390 + 103 O 1 3.371436 3.377775 -0.749211 -0.006339 + 104 O 1 3.379628 3.380238 -0.759866 -0.000610 + 105 O 1 3.391609 3.364916 -0.756525 0.026693 + 106 O 1 3.378414 3.381301 -0.759716 -0.002887 + 107 O 1 3.384899 3.376275 -0.761174 0.008624 + 108 O 1 3.382885 3.387083 -0.769968 -0.004197 + 109 O 1 3.372468 3.391541 -0.764008 -0.019073 + 110 O 1 3.373384 3.395296 -0.768680 -0.021912 + 111 O 1 3.358586 3.385284 -0.743870 -0.026699 + 112 O 1 3.374163 3.365839 -0.740002 0.008324 + 113 Co 3 9.531238 6.741441 0.727320 2.789797 + 114 Co 3 9.524224 6.733788 0.741988 2.790435 + 115 Co 3 9.511742 6.715859 0.772400 2.795883 + 116 Co 3 9.501572 6.696003 0.802424 2.805569 + 117 Co 3 9.506036 6.688360 0.805604 2.817676 + 118 Co 3 9.525278 6.733412 0.741310 2.791866 + 119 Co 3 9.512853 6.699345 0.787801 2.813508 + 120 Co 3 9.505881 6.703775 0.790344 2.802106 + 121 Co 3 9.520246 6.718728 0.761026 2.801519 + 122 Co 3 9.504448 6.695157 0.800395 2.809290 + 123 Co 3 9.514106 6.709647 0.776247 2.804459 + 124 Co 3 9.514859 6.708528 0.776612 2.806331 + 125 Co 3 9.514412 6.735079 0.750508 2.779333 + 126 Co 3 9.509123 6.705827 0.785050 2.803296 + 127 Co 3 9.512333 6.704762 0.782905 2.807571 + 128 Co 3 9.500958 6.689859 0.809183 2.811100 + 129 O 1 3.309960 3.254830 -0.564790 0.055130 + 130 O 1 3.290900 3.239610 -0.530509 0.051290 + 131 O 1 3.307851 3.220617 -0.528468 0.087234 + 132 O 1 3.319708 3.259616 -0.579324 0.060092 + 133 O 1 3.291353 3.220569 -0.511922 0.070784 + 134 O 1 3.304447 3.222576 -0.527024 0.081871 + 135 O 1 3.304348 3.201839 -0.506187 0.102509 + 136 O 1 3.295616 3.218905 -0.514521 0.076711 + 137 O 1 3.306028 3.226246 -0.532274 0.079782 + 138 O 1 3.301162 3.215621 -0.516783 0.085541 + 139 O 1 3.283019 3.193766 -0.476785 0.089252 + 140 O 1 3.300318 3.223321 -0.523639 0.076996 + 141 O 1 3.292606 3.207578 -0.500183 0.085028 + 142 O 1 3.298088 3.231116 -0.529203 0.066972 + 143 O 1 3.273694 3.191198 -0.464892 0.082496 + 144 O 1 3.293112 3.204535 -0.497647 0.088576 + 145 H 4 0.415344 0.420598 0.164059 -0.005254 + 146 H 4 0.428408 0.435340 0.136252 -0.006932 + 147 H 4 0.423411 0.427609 0.148980 -0.004198 + 148 H 4 0.418229 0.425992 0.155779 -0.007763 + 149 H 4 0.421496 0.430236 0.148268 -0.008740 + 150 H 4 0.422622 0.428193 0.149185 -0.005572 + 151 H 4 0.429247 0.432644 0.138109 -0.003397 + 152 H 4 0.434079 0.439215 0.126705 -0.005136 + 153 H 4 0.439397 0.444622 0.115981 -0.005225 + 154 H 4 0.398315 0.401693 0.199992 -0.003378 + 155 H 4 0.429676 0.436209 0.134115 -0.006533 + 156 H 4 0.424434 0.430137 0.145430 -0.005703 + 157 H 4 0.426388 0.432998 0.140614 -0.006609 + 158 H 4 0.425537 0.431704 0.142759 -0.006166 + 159 H 4 0.415773 0.426198 0.158028 -0.010425 + 160 H 4 0.435499 0.443180 0.121321 -0.007681 + 161 H 4 0.433325 0.425416 0.141259 0.007908 + 162 H 4 0.434026 0.427906 0.138068 0.006120 + 163 H 4 0.427618 0.423825 0.148557 0.003793 + 164 H 4 0.433557 0.428464 0.137979 0.005094 + 165 H 4 0.445358 0.436824 0.117818 0.008534 + 166 H 4 0.414674 0.408701 0.176626 0.005973 + 167 H 4 0.426821 0.422685 0.150493 0.004136 + 168 H 4 0.430137 0.424856 0.145007 0.005280 + 169 H 4 0.430875 0.424010 0.145116 0.006865 + 170 H 4 0.433841 0.427161 0.138998 0.006680 + 171 H 4 0.436128 0.429619 0.134253 0.006510 + 172 H 4 0.425274 0.419700 0.155026 0.005574 + 173 H 4 0.434378 0.427153 0.138469 0.007226 + 174 H 4 0.443049 0.436127 0.120824 0.006923 + 175 H 4 0.446435 0.438250 0.115316 0.008185 + 176 H 4 0.425127 0.419214 0.155659 0.005913 + 177 O 1 3.186453 3.184816 -0.371269 0.001637 + 178 H 4 0.410567 0.410483 0.178950 0.000085 + 179 H 4 0.430982 0.429643 0.139375 0.001339 + 180 O 1 3.143636 3.143727 -0.287363 -0.000091 + 181 H 4 0.412886 0.412904 0.174210 -0.000019 + 182 H 4 0.433096 0.433306 0.133597 -0.000210 + 183 O 1 3.169233 3.167119 -0.336352 0.002113 + 184 H 4 0.438949 0.438830 0.122221 0.000119 + 185 H 4 0.429009 0.427544 0.143447 0.001465 + 186 O 1 3.166987 3.164193 -0.331180 0.002794 + 187 H 4 0.412446 0.410029 0.177524 0.002417 + 188 H 4 0.436062 0.435984 0.127954 0.000078 + 189 O 1 3.146959 3.146959 -0.293918 0.000000 + 190 H 4 0.422483 0.422483 0.155034 -0.000000 + 191 H 4 0.414045 0.414045 0.171909 0.000000 + 192 O 1 3.128551 3.128550 -0.257101 0.000000 + 193 H 4 0.430613 0.430613 0.138774 -0.000000 + 194 H 4 0.424258 0.424258 0.151484 0.000000 + 195 O 1 3.158379 3.158379 -0.316758 -0.000000 + 196 H 4 0.419809 0.419809 0.160382 -0.000000 + 197 H 4 0.413328 0.413328 0.173344 -0.000000 + 198 O 1 3.151747 3.151321 -0.303067 0.000426 + 199 H 4 0.417069 0.416972 0.165959 0.000097 + 200 H 4 0.427607 0.427545 0.144849 0.000062 + 201 O 1 3.157341 3.157358 -0.314700 -0.000017 + 202 H 4 0.421460 0.421462 0.157078 -0.000002 + 203 H 4 0.422097 0.422100 0.155803 -0.000003 + 204 O 1 3.147108 3.147088 -0.294196 0.000020 + 205 H 4 0.430188 0.430162 0.139650 0.000026 + 206 H 4 0.435402 0.435389 0.129210 0.000013 + 207 O 1 3.167285 3.167286 -0.334570 -0.000001 + 208 H 4 0.423823 0.423823 0.152354 -0.000000 + 209 H 4 0.413772 0.413772 0.172456 0.000000 + 210 O 1 3.146457 3.146457 -0.292914 0.000000 + 211 H 4 0.428511 0.428511 0.142979 -0.000000 + 212 H 4 0.428172 0.428172 0.143655 -0.000000 + 213 O 1 3.149722 3.151090 -0.300813 -0.001368 + 214 H 4 0.417421 0.418882 0.163696 -0.001461 + 215 H 4 0.410473 0.410526 0.179001 -0.000052 + 216 O 1 3.146432 3.146433 -0.292865 -0.000000 + 217 H 4 0.422001 0.422001 0.155999 -0.000000 + 218 H 4 0.414541 0.414541 0.170919 -0.000000 + 219 O 1 3.146619 3.145834 -0.292453 0.000785 + 220 H 4 0.425620 0.425434 0.148946 0.000186 + 221 H 4 0.433798 0.433627 0.132575 0.000171 + 222 O 1 3.132448 3.132448 -0.264896 -0.000000 + 223 H 4 0.435014 0.435014 0.129972 0.000000 + 224 H 4 0.419845 0.419845 0.160309 0.000000 + 225 O 1 3.138068 3.138068 -0.276135 0.000000 + 226 H 4 0.423082 0.423082 0.153836 -0.000000 + 227 H 4 0.427326 0.427326 0.145347 -0.000000 + 228 O 1 3.145251 3.145237 -0.290488 0.000013 + 229 H 4 0.431218 0.431214 0.137568 0.000004 + 230 H 4 0.429116 0.429107 0.141777 0.000010 + 231 O 1 3.154000 3.154000 -0.308001 0.000000 + 232 H 4 0.422192 0.422192 0.155617 0.000000 + 233 H 4 0.424951 0.424951 0.150098 0.000000 + 234 O 1 3.132049 3.132049 -0.264097 0.000000 + 235 H 4 0.426219 0.426219 0.147562 0.000000 + 236 H 4 0.440202 0.440202 0.119597 -0.000000 + 237 O 1 3.123769 3.123754 -0.247523 0.000015 + 238 H 4 0.415767 0.415766 0.168467 0.000001 + 239 H 4 0.432423 0.432417 0.135160 0.000006 + 240 O 1 3.181400 3.181432 -0.362832 -0.000032 + 241 H 4 0.408029 0.408031 0.183941 -0.000002 + 242 H 4 0.422152 0.422156 0.155692 -0.000004 + 243 O 1 3.152934 3.152739 -0.305674 0.000195 + 244 H 4 0.419189 0.419058 0.161752 0.000131 + 245 H 4 0.432889 0.432842 0.134269 0.000047 + 246 O 1 3.128389 3.128389 -0.256778 -0.000000 + 247 H 4 0.419015 0.419015 0.161970 0.000000 + 248 H 4 0.419786 0.419786 0.160428 0.000000 + 249 O 1 3.174145 3.174145 -0.348290 0.000000 + 250 H 4 0.435450 0.435450 0.129101 0.000000 + 251 H 4 0.420400 0.420400 0.159200 0.000000 + 252 O 1 3.163871 3.163871 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0.00191858 0.01037463 + 519 1 O 0.01400999 -0.02374593 0.02226522 + 520 4 H 0.00104880 -0.00569147 0.00469780 + 521 4 H -0.00679323 0.02343920 -0.02594683 + 522 1 O 0.00633444 0.00179701 0.00646512 + 523 4 H -0.00045769 -0.00438771 -0.00996999 + 524 4 H -0.00397607 0.00421866 0.00091498 + 525 1 O 0.00675787 0.00772527 -0.01543175 + 526 4 H -0.00422751 0.01054106 0.00780071 + 527 4 H 0.00551552 -0.01793843 0.02311301 + 528 1 O -0.00540773 -0.01356667 0.00881557 + 529 4 H 0.00163891 0.00073115 -0.00313592 + 530 4 H 0.01428027 0.01818213 -0.01188349 + 531 1 O -0.00902351 -0.00042826 -0.00120748 + 532 4 H -0.00205894 -0.00158763 -0.00145713 + 533 4 H 0.00711246 -0.00192748 0.00661933 + SUM OF ATOMIC FORCES 0.00431171 -0.00362089 -0.00254285 0.00617801 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 11 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 420.46 382.91 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606482323E+05 -0.126606886096E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.2 0.00415185 -12556.8795491051 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.8 -12575.6001052555 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00259980 -12616.6131261765 -5.97E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.65E+00 3.8 -12639.9207211790 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.65E+00 7.3 0.00165181 -12648.3854865600 -3.18E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.31E+00 3.8 -12646.7032783808 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.31E+00 7.3 0.00104601 -12654.5276410967 -6.14E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.31E+00 3.8 -12656.9827337860 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.31E+00 7.3 0.00077984 -12656.9862683376 -2.46E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.21E+00 3.8 -12657.6470830498 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.21E+00 7.3 0.00071324 -12657.8948737508 -9.09E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.11E+00 3.8 -12657.9694848129 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.11E+00 7.3 0.00056701 -12658.2868049733 -3.92E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.23E+00 3.8 -12658.6650964852 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.23E+00 7.3 0.00033866 -12658.8070721632 -5.20E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.33E+00 3.8 -12659.0509383929 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.33E+00 7.4 0.00035388 -12659.0774934105 -2.70E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.11E+00 3.8 -12658.8087452312 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.11E+00 7.3 0.00030619 -12659.1822492457 -1.05E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.24E+00 3.8 -12659.3003769865 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.24E+00 7.3 0.00022560 -12659.3419874745 -1.60E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.26E+00 3.8 -12659.4340544621 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.26E+00 7.4 0.00020557 -12659.4343869951 -9.24E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.15E+00 3.8 -12659.4546736143 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.15E+00 7.3 0.00022528 -12659.4790390535 -4.47E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.20E+00 3.7 -12659.5465959565 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.20E+00 7.3 0.00016469 -12659.5503151215 -7.13E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.27E+00 3.7 -12659.5983880559 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.27E+00 7.3 0.00017800 -12659.6022577172 -5.19E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.15E+00 3.8 -12659.6126102767 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.15E+00 7.3 0.00017641 -12659.6361902739 -3.39E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.22E+00 3.8 -12659.6803833748 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.22E+00 7.3 0.00016423 -12659.6849467380 -4.88E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.17E+00 3.8 -12659.7143436638 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.17E+00 7.3 0.00016519 -12659.7173330943 -3.24E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.19E+00 3.8 -12659.7532237961 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.19E+00 7.3 0.00019673 -12659.7532889737 -3.60E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.14E+00 3.7 -12659.7870878110 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.14E+00 7.3 0.00017842 -12659.7919755339 -3.87E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.23E+00 3.7 -12659.8357543562 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.23E+00 7.3 0.00023672 -12659.8415910756 -4.96E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.10E+00 3.8 -12659.8256992710 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.10E+00 7.3 0.00017825 -12659.8832554518 -4.17E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.42E+00 3.8 -12659.9255888954 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.42E+00 7.3 0.00027810 -12659.9796396100 -9.64E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.89E-01 3.8 -12659.3770234676 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.89E-01 7.3 0.00026595 -12660.0272056308 -4.76E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.15E+00 3.8 -12660.0899987554 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.15E+00 7.3 0.00022772 -12660.1023382859 -7.51E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.16E+00 3.8 -12660.1595965724 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000401815101 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.61446719974356 + Hartree energy: 5809.48014849551146 + Exchange-correlation energy: -1762.17271088434018 + Dispersion energy: -1.38998649880321 + + DFT+U energy: -0.61237325992336 + + Total energy: -12660.15959657235726 + + outer SCF iter = 1 RMS gradient = 0.23E-03 energy = -12660.1595965724 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.3 0.00047288 -12660.1596331316 -5.73E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.17E+00 3.8 -12660.3553783048 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.17E+00 7.3 0.00057453 -12660.4130945455 -2.53E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.55E-01 3.7 -12660.0246174677 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.55E-01 7.3 0.00034044 -12660.5241496689 -1.11E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.62E-01 3.8 -12660.5745817582 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.62E-01 7.3 0.00019561 -12660.5752351146 -5.11E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.59E-01 3.8 -12660.5914092320 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.59E-01 7.4 0.00013536 -12660.5914427729 -1.62E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.66E-01 3.7 -12660.5999549474 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.66E-01 7.3 0.00008134 -12660.6000354981 -8.59E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.71E-01 3.7 -12660.6033494323 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.71E-01 7.3 0.00005953 -12660.6033646819 -3.33E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.66E-01 3.7 -12660.6050179552 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.66E-01 7.3 0.00004369 -12660.6050273050 -1.66E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.74E-01 3.8 -12660.6060259468 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.74E-01 7.3 0.00002975 -12660.6060394452 -1.01E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.83E-01 3.8 -12660.6065580955 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.83E-01 7.3 0.00002255 -12660.6065638944 -5.24E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.64E-01 3.7 -12660.6067763281 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.64E-01 7.3 0.00001604 -12660.6067966199 -2.33E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.65E-01 3.7 -12660.6069161113 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.65E-01 7.4 0.00001080 -12660.6069161386 -1.20E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.88E-01 3.7 -12660.6069843133 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.88E-01 7.3 0.00000932 -12660.6069891715 -7.30E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.82E-01 3.7 -12660.6070395730 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.82E-01 7.3 0.00000799 -12660.6070398404 -5.07E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.73E-01 3.7 -12660.6070726482 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.73E-01 7.3 0.00000607 -12660.6070731171 -3.33E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.80E-01 3.7 -12660.6070941081 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.80E-01 7.3 0.00000500 -12660.6070942846 -2.12E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.73E-01 3.7 -12660.6071071137 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.73E-01 7.3 0.00000382 -12660.6071072554 -1.30E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.76E-01 3.8 -12660.6071151882 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.76E-01 7.3 0.00000289 -12660.6071152032 -7.95E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.81E-01 3.7 -12660.6071199878 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.81E-01 7.3 0.00000216 -12660.6071200037 -4.80E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.67E-01 3.8 -12660.6071221657 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.67E-01 7.3 0.00000160 -12660.6071222524 -2.25E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.73E-01 3.7 -12660.6071235809 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.73E-01 7.3 0.00000126 -12660.6071235885 -1.34E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.83E-01 3.7 -12660.6071245170 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.83E-01 7.3 0.00000101 -12660.6071245319 -9.43E-07 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.74E-01 3.7 -12660.6071250711 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.74E-01 7.3 0.00000078 -12660.6071250792 -5.47E-07 + + *** SCF run converged in 45 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000401815101 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.72549529022217 + Hartree energy: 5809.08408621876879 + Exchange-correlation energy: -1762.33164277109177 + Dispersion energy: -1.38998649880321 + + DFT+U energy: -0.61593569373687 + + Total energy: -12660.60712507918652 + + outer SCF iter = 2 RMS gradient = 0.78E-06 energy = -12660.6071250792 + outer SCF loop converged in 2 iterations or 95 steps + + + Integrated absolute spin density : 180.0158823894 + Ideal and single determinant S**2 : 0.000000 94.551886 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.224668 3.310720 -0.535389 -0.086052 + 2 O 1 3.206600 3.294547 -0.501147 -0.087947 + 3 O 1 3.222948 3.305713 -0.528661 -0.082765 + 4 O 1 3.205310 3.290851 -0.496161 -0.085541 + 5 O 1 3.208163 3.293097 -0.501261 -0.084934 + 6 O 1 3.225302 3.307023 -0.532325 -0.081721 + 7 O 1 3.219935 3.304121 -0.524056 -0.084185 + 8 O 1 3.208541 3.294389 -0.502929 -0.085848 + 9 O 1 3.221034 3.305028 -0.526062 -0.083994 + 10 O 1 3.184062 3.201853 -0.385916 -0.017791 + 11 O 1 3.230387 3.312375 -0.542762 -0.081988 + 12 O 1 3.204642 3.279100 -0.483741 -0.074458 + 13 O 1 3.215652 3.291124 -0.506777 -0.075472 + 14 O 1 3.215395 3.288440 -0.503835 -0.073045 + 15 O 1 3.241336 3.311117 -0.552452 -0.069781 + 16 O 1 3.197744 3.281230 -0.478974 -0.083485 + 17 Co 2 6.700751 9.499579 0.799670 -2.798828 + 18 Co 2 6.734168 9.522087 0.743745 -2.787919 + 19 Co 2 6.704764 9.507323 0.787913 -2.802560 + 20 Co 2 6.710685 9.512860 0.776455 -2.802175 + 21 Co 2 6.715851 9.515191 0.768959 -2.799340 + 22 Co 2 6.684848 9.498846 0.816306 -2.813998 + 23 Co 2 6.717278 9.530609 0.752112 -2.813331 + 24 Co 2 6.702274 9.508867 0.788859 -2.806592 + 25 Co 2 6.743837 9.523884 0.732279 -2.780047 + 26 Co 2 6.719410 9.515480 0.765110 -2.796069 + 27 Co 2 6.688866 9.504322 0.806813 -2.815456 + 28 Co 2 6.703733 9.505785 0.790482 -2.802052 + 29 Co 2 6.712328 9.508640 0.779031 -2.796312 + 30 Co 2 6.716064 9.517914 0.766022 -2.801850 + 31 Co 2 6.716237 9.522538 0.761225 -2.806301 + 32 Co 2 6.709903 9.512818 0.777279 -2.802915 + 33 O 1 3.380564 3.378142 -0.758707 0.002422 + 34 O 1 3.343550 3.391095 -0.734645 -0.047544 + 35 O 1 3.378867 3.377987 -0.756853 0.000880 + 36 O 1 3.388649 3.371327 -0.759975 0.017322 + 37 O 1 3.375998 3.382459 -0.758457 -0.006461 + 38 O 1 3.376304 3.388928 -0.765231 -0.012624 + 39 O 1 3.388560 3.362753 -0.751314 0.025807 + 40 O 1 3.374473 3.389750 -0.764223 -0.015278 + 41 O 1 3.386073 3.368617 -0.754690 0.017456 + 42 O 1 3.380302 3.382214 -0.762515 -0.001912 + 43 O 1 3.375073 3.386799 -0.761872 -0.011726 + 44 O 1 3.380875 3.382811 -0.763686 -0.001936 + 45 O 1 3.394530 3.374480 -0.769011 0.020050 + 46 O 1 3.389026 3.372345 -0.761371 0.016680 + 47 O 1 3.377813 3.377999 -0.755812 -0.000187 + 48 O 1 3.379033 3.371970 -0.751002 0.007063 + 49 Co 3 9.513573 6.731447 0.754980 2.782126 + 50 Co 3 9.513384 6.742800 0.743816 2.770585 + 51 Co 3 9.510211 6.727800 0.761989 2.782411 + 52 Co 3 9.512178 6.741163 0.746660 2.771015 + 53 Co 3 9.503846 6.738494 0.757660 2.765352 + 54 Co 3 9.512406 6.736080 0.751514 2.776326 + 55 Co 3 9.506040 6.726432 0.767528 2.779608 + 56 Co 3 9.512677 6.736278 0.751045 2.776400 + 57 Co 3 9.508777 6.742066 0.749157 2.766712 + 58 Co 3 9.516293 6.745490 0.738217 2.770803 + 59 Co 3 9.515429 6.745517 0.739053 2.769912 + 60 Co 3 9.514247 6.731222 0.754532 2.783025 + 61 Co 3 9.511420 6.741710 0.746870 2.769711 + 62 Co 3 9.509407 6.724573 0.766020 2.784834 + 63 Co 3 9.511540 6.734012 0.754448 2.777529 + 64 Co 3 9.508052 6.720711 0.771237 2.787340 + 65 O 1 3.365167 3.376716 -0.741883 -0.011549 + 66 O 1 3.375123 3.372443 -0.747567 0.002680 + 67 O 1 3.373615 3.370106 -0.743721 0.003509 + 68 O 1 3.383074 3.369056 -0.752130 0.014018 + 69 O 1 3.359971 3.389804 -0.749775 -0.029833 + 70 O 1 3.377408 3.392403 -0.769811 -0.014995 + 71 O 1 3.383156 3.371670 -0.754827 0.011486 + 72 O 1 3.367097 3.384631 -0.751729 -0.017534 + 73 O 1 3.385193 3.376152 -0.761345 0.009041 + 74 O 1 3.377693 3.379860 -0.757553 -0.002167 + 75 O 1 3.377767 3.368723 -0.746490 0.009044 + 76 O 1 3.372803 3.388874 -0.761677 -0.016070 + 77 O 1 3.380447 3.376041 -0.756488 0.004406 + 78 O 1 3.368461 3.384558 -0.753019 -0.016098 + 79 O 1 3.371889 3.362344 -0.734234 0.009545 + 80 O 1 3.377780 3.389598 -0.767377 -0.011818 + 81 Co 2 6.729349 9.506766 0.763885 -2.777416 + 82 Co 2 6.730233 9.509857 0.759909 -2.779624 + 83 Co 2 6.736760 9.508078 0.755162 -2.771319 + 84 Co 2 6.738344 9.516555 0.745101 -2.778212 + 85 Co 2 6.724745 9.508018 0.767237 -2.783272 + 86 Co 2 6.744146 9.509801 0.746053 -2.765655 + 87 Co 2 6.732915 9.514881 0.752205 -2.781966 + 88 Co 2 6.727188 9.517211 0.755601 -2.790023 + 89 Co 2 6.727888 9.509078 0.763034 -2.781190 + 90 Co 2 6.738219 9.509540 0.752241 -2.771321 + 91 Co 2 6.737713 9.508960 0.753327 -2.771247 + 92 Co 2 6.748861 9.512450 0.738689 -2.763589 + 93 Co 2 6.746268 9.515983 0.737748 -2.769715 + 94 Co 2 6.741795 9.514042 0.744162 -2.772247 + 95 Co 2 6.731681 9.513541 0.754778 -2.781860 + 96 Co 2 6.744190 9.514569 0.741241 -2.770378 + 97 O 1 3.359579 3.379477 -0.739056 -0.019899 + 98 O 1 3.379204 3.371381 -0.750585 0.007822 + 99 O 1 3.393035 3.380152 -0.773187 0.012883 + 100 O 1 3.375087 3.383499 -0.758586 -0.008413 + 101 O 1 3.381506 3.383494 -0.764999 -0.001988 + 102 O 1 3.367260 3.387926 -0.755186 -0.020666 + 103 O 1 3.378282 3.383611 -0.761893 -0.005329 + 104 O 1 3.377957 3.385043 -0.763000 -0.007086 + 105 O 1 3.397767 3.352335 -0.750102 0.045432 + 106 O 1 3.379941 3.365884 -0.745826 0.014057 + 107 O 1 3.373164 3.384202 -0.757366 -0.011038 + 108 O 1 3.385321 3.372455 -0.757776 0.012866 + 109 O 1 3.375570 3.389752 -0.765322 -0.014182 + 110 O 1 3.378561 3.377422 -0.755983 0.001139 + 111 O 1 3.388181 3.382889 -0.771070 0.005292 + 112 O 1 3.377639 3.360230 -0.737869 0.017408 + 113 Co 3 9.520041 6.716385 0.763574 2.803656 + 114 Co 3 9.521565 6.722966 0.755469 2.798599 + 115 Co 3 9.517842 6.725637 0.756521 2.792205 + 116 Co 3 9.511944 6.708700 0.779355 2.803244 + 117 Co 3 9.512443 6.698316 0.789241 2.814127 + 118 Co 3 9.520086 6.729743 0.750171 2.790343 + 119 Co 3 9.509899 6.703341 0.786759 2.806558 + 120 Co 3 9.513782 6.718588 0.767630 2.795195 + 121 Co 3 9.517614 6.710135 0.772251 2.807480 + 122 Co 3 9.515179 6.720023 0.764798 2.795156 + 123 Co 3 9.515727 6.716743 0.767529 2.798984 + 124 Co 3 9.518092 6.713679 0.768230 2.804413 + 125 Co 3 9.514037 6.713273 0.772690 2.800765 + 126 Co 3 9.507768 6.707973 0.784260 2.799795 + 127 Co 3 9.513718 6.708230 0.778052 2.805487 + 128 Co 3 9.507963 6.707002 0.785035 2.800961 + 129 O 1 3.297410 3.219888 -0.517298 0.077522 + 130 O 1 3.293382 3.207963 -0.501345 0.085419 + 131 O 1 3.291430 3.213683 -0.505113 0.077746 + 132 O 1 3.237846 3.201784 -0.439630 0.036062 + 133 O 1 3.294562 3.213868 -0.508430 0.080694 + 134 O 1 3.323796 3.240812 -0.564608 0.082984 + 135 O 1 3.299537 3.195673 -0.495210 0.103864 + 136 O 1 3.293991 3.209112 -0.503103 0.084879 + 137 O 1 3.308470 3.238703 -0.547173 0.069767 + 138 O 1 3.287238 3.210625 -0.497863 0.076613 + 139 O 1 3.285824 3.202428 -0.488253 0.083396 + 140 O 1 3.297140 3.233935 -0.531075 0.063204 + 141 O 1 3.307785 3.228179 -0.535964 0.079605 + 142 O 1 3.313944 3.227663 -0.541606 0.086281 + 143 O 1 3.277341 3.204931 -0.482271 0.072410 + 144 O 1 3.291996 3.202613 -0.494609 0.089384 + 145 H 4 0.421425 0.427211 0.151364 -0.005786 + 146 H 4 0.431455 0.434503 0.134042 -0.003047 + 147 H 4 0.429119 0.433820 0.137060 -0.004701 + 148 H 4 0.423437 0.433185 0.143378 -0.009747 + 149 H 4 0.425174 0.431330 0.143496 -0.006156 + 150 H 4 0.441405 0.445988 0.112607 -0.004583 + 151 H 4 0.421884 0.426087 0.152028 -0.004203 + 152 H 4 0.434734 0.439059 0.126207 -0.004325 + 153 H 4 0.423871 0.428113 0.148016 -0.004242 + 154 H 4 0.410096 0.413138 0.176766 -0.003042 + 155 H 4 0.414270 0.420063 0.165667 -0.005792 + 156 H 4 0.420702 0.426417 0.152882 -0.005715 + 157 H 4 0.444491 0.445044 0.110465 -0.000552 + 158 H 4 0.418545 0.423820 0.157635 -0.005276 + 159 H 4 0.409951 0.416815 0.173234 -0.006864 + 160 H 4 0.434831 0.443441 0.121728 -0.008610 + 161 H 4 0.427632 0.419505 0.152862 0.008127 + 162 H 4 0.435876 0.431209 0.132915 0.004666 + 163 H 4 0.425665 0.418707 0.155628 0.006958 + 164 H 4 0.420284 0.415006 0.164710 0.005278 + 165 H 4 0.431996 0.429343 0.138661 0.002654 + 166 H 4 0.418409 0.415122 0.166469 0.003288 + 167 H 4 0.421906 0.417469 0.160625 0.004438 + 168 H 4 0.431612 0.424801 0.143587 0.006811 + 169 H 4 0.437093 0.429017 0.133890 0.008075 + 170 H 4 0.436426 0.430139 0.133435 0.006288 + 171 H 4 0.432382 0.426211 0.141407 0.006171 + 172 H 4 0.428325 0.419535 0.152139 0.008790 + 173 H 4 0.437465 0.430477 0.132058 0.006988 + 174 H 4 0.413826 0.410088 0.176086 0.003737 + 175 H 4 0.434256 0.426039 0.139705 0.008217 + 176 H 4 0.439346 0.433739 0.126915 0.005607 + 177 O 1 3.139370 3.136954 -0.276323 0.002416 + 178 H 4 0.424790 0.424698 0.150512 0.000091 + 179 H 4 0.423450 0.422055 0.154495 0.001396 + 180 O 1 3.178786 3.178855 -0.357641 -0.000068 + 181 H 4 0.423624 0.423643 0.152733 -0.000019 + 182 H 4 0.428676 0.428702 0.142622 -0.000027 + 183 O 1 3.148408 3.146820 -0.295228 0.001588 + 184 H 4 0.426462 0.426457 0.147081 0.000004 + 185 H 4 0.426747 0.425219 0.148034 0.001527 + 186 O 1 3.147200 3.146989 -0.294189 0.000211 + 187 H 4 0.444538 0.444400 0.111063 0.000138 + 188 H 4 0.426485 0.426411 0.147104 0.000074 + 189 O 1 3.163293 3.163292 -0.326585 0.000001 + 190 H 4 0.423322 0.423322 0.153356 0.000000 + 191 H 4 0.428084 0.428085 0.143831 -0.000001 + 192 O 1 3.150796 3.150796 -0.301592 0.000000 + 193 H 4 0.425140 0.425140 0.149719 -0.000000 + 194 H 4 0.436466 0.436466 0.127069 0.000000 + 195 O 1 3.157099 3.157096 -0.314195 0.000003 + 196 H 4 0.432300 0.432301 0.135399 -0.000000 + 197 H 4 0.427269 0.427270 0.145461 -0.000001 + 198 O 1 3.160764 3.160376 -0.321139 0.000388 + 199 H 4 0.432343 0.432214 0.135442 0.000129 + 200 H 4 0.420113 0.420002 0.159885 0.000111 + 201 O 1 3.141589 3.141595 -0.283184 -0.000007 + 202 H 4 0.416817 0.416819 0.166364 -0.000002 + 203 H 4 0.412680 0.412682 0.174638 -0.000002 + 204 O 1 3.131029 3.131015 -0.262044 0.000014 + 205 H 4 0.435873 0.435842 0.128284 0.000031 + 206 H 4 0.436030 0.436029 0.127940 0.000001 + 207 O 1 3.180423 3.180428 -0.360851 -0.000005 + 208 H 4 0.417773 0.417775 0.164452 -0.000002 + 209 H 4 0.417078 0.417078 0.165844 -0.000000 + 210 O 1 3.155168 3.155168 -0.310336 -0.000001 + 211 H 4 0.422558 0.422558 0.154884 0.000001 + 212 H 4 0.437094 0.437095 0.125811 -0.000001 + 213 O 1 3.153115 3.154472 -0.307587 -0.001357 + 214 H 4 0.399800 0.401757 0.198443 -0.001958 + 215 H 4 0.421141 0.421170 0.157688 -0.000029 + 216 O 1 3.149396 3.149399 -0.298795 -0.000004 + 217 H 4 0.441485 0.441484 0.117032 0.000001 + 218 H 4 0.423091 0.423091 0.153819 0.000000 + 219 O 1 3.158242 3.157824 -0.316066 0.000418 + 220 H 4 0.435372 0.435322 0.129306 0.000050 + 221 H 4 0.420400 0.420321 0.159279 0.000080 + 222 O 1 3.157593 3.157583 -0.315176 0.000009 + 223 H 4 0.413849 0.413859 0.172292 -0.000010 + 224 H 4 0.432563 0.432591 0.134846 -0.000028 + 225 O 1 3.156611 3.156622 -0.313233 -0.000011 + 226 H 4 0.434721 0.434716 0.130563 0.000005 + 227 H 4 0.433590 0.433585 0.132825 0.000005 + 228 O 1 3.155506 3.155497 -0.311003 0.000008 + 229 H 4 0.425272 0.425271 0.149457 0.000000 + 230 H 4 0.421075 0.421074 0.157852 0.000001 + 231 O 1 3.111656 3.111673 -0.223329 -0.000016 + 232 H 4 0.436319 0.436318 0.127363 0.000002 + 233 H 4 0.434874 0.434857 0.130269 0.000017 + 234 O 1 3.167577 3.167574 -0.335151 0.000002 + 235 H 4 0.406775 0.406776 0.186449 -0.000001 + 236 H 4 0.435745 0.435745 0.128509 0.000000 + 237 O 1 3.130671 3.130653 -0.261324 0.000018 + 238 H 4 0.425288 0.425288 0.149424 -0.000000 + 239 H 4 0.435407 0.435405 0.129189 0.000002 + 240 O 1 3.146780 3.146830 -0.293610 -0.000050 + 241 H 4 0.414919 0.414919 0.170162 -0.000000 + 242 H 4 0.421066 0.421080 0.157854 -0.000013 + 243 O 1 3.163603 3.163433 -0.327036 0.000170 + 244 H 4 0.432005 0.431982 0.136014 0.000023 + 245 H 4 0.433493 0.433441 0.133067 0.000052 + 246 O 1 3.141148 3.141143 -0.282290 0.000005 + 247 H 4 0.428073 0.428074 0.143853 -0.000001 + 248 H 4 0.425552 0.425554 0.148894 -0.000003 + 249 O 1 3.144949 3.144953 -0.289902 -0.000004 + 250 H 4 0.427581 0.427579 0.144840 0.000002 + 251 H 4 0.430182 0.430184 0.139634 -0.000002 + 252 O 1 3.152138 3.152139 -0.304277 -0.000001 + 253 H 4 0.420617 0.420617 0.158765 0.000000 + 254 H 4 0.420660 0.420660 0.158680 0.000000 + 255 O 1 3.138791 3.138791 -0.277581 0.000000 + 256 H 4 0.414756 0.414756 0.170488 0.000001 + 257 H 4 0.433787 0.433786 0.132427 0.000001 + 258 O 1 3.115152 3.115150 -0.230302 0.000003 + 259 H 4 0.441238 0.441239 0.117523 -0.000002 + 260 H 4 0.434728 0.434729 0.130544 -0.000001 + 261 O 1 3.143157 3.143157 -0.286314 0.000000 + 262 H 4 0.427622 0.427622 0.144756 -0.000000 + 263 H 4 0.433703 0.433703 0.132594 0.000000 + 264 O 1 3.133836 3.133845 -0.267681 -0.000008 + 265 H 4 0.433896 0.433893 0.132211 0.000003 + 266 H 4 0.424448 0.424442 0.151109 0.000006 + 267 O 1 3.147122 3.147124 -0.294246 -0.000001 + 268 H 4 0.422022 0.422023 0.155955 -0.000001 + 269 H 4 0.433824 0.433826 0.132350 -0.000002 + 270 O 1 3.155521 3.155524 -0.311045 -0.000003 + 271 H 4 0.425699 0.425699 0.148602 -0.000000 + 272 H 4 0.411983 0.411985 0.176032 -0.000002 + 273 O 1 3.131671 3.131668 -0.263339 0.000003 + 274 H 4 0.423706 0.423709 0.152585 -0.000003 + 275 H 4 0.427511 0.427512 0.144978 -0.000001 + 276 O 1 3.173826 3.173825 -0.347651 0.000001 + 277 H 4 0.426852 0.426852 0.146296 0.000000 + 278 H 4 0.412984 0.412984 0.174033 -0.000000 + 279 O 1 3.123578 3.123578 -0.247156 -0.000001 + 280 H 4 0.427085 0.427086 0.145830 -0.000001 + 281 H 4 0.435632 0.435632 0.128736 0.000000 + 282 O 1 3.146043 3.146043 -0.292087 -0.000000 + 283 H 4 0.418575 0.418575 0.162850 0.000000 + 284 H 4 0.433704 0.433704 0.132592 -0.000000 + 285 O 1 3.161670 3.161670 -0.323340 0.000000 + 286 H 4 0.421960 0.421959 0.156081 0.000001 + 287 H 4 0.417378 0.417379 0.165243 -0.000000 + 288 O 1 3.145056 3.145076 -0.290132 -0.000019 + 289 H 4 0.422414 0.422408 0.155178 0.000006 + 290 H 4 0.420072 0.420054 0.159874 0.000018 + 291 O 1 3.142166 3.142165 -0.284332 0.000001 + 292 H 4 0.437065 0.437065 0.125870 -0.000000 + 293 H 4 0.428616 0.428616 0.142768 -0.000001 + 294 O 1 3.139613 3.139612 -0.279225 0.000001 + 295 H 4 0.441936 0.441935 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0.01867000 + 520 4 H -0.00985305 -0.00975820 0.00862691 + 521 4 H 0.00933733 0.02111474 -0.02235650 + 522 1 O 0.01447652 0.02764630 -0.01411150 + 523 4 H -0.00183885 -0.01593244 0.01376273 + 524 4 H -0.00991188 -0.00267672 0.00272645 + 525 1 O -0.00298606 0.00855703 0.01135355 + 526 4 H 0.01065557 -0.00812361 -0.00176024 + 527 4 H -0.01247027 0.01105946 -0.01251378 + 528 1 O 0.00727192 0.01547025 -0.01081315 + 529 4 H -0.00178692 -0.00074377 -0.00618346 + 530 4 H -0.00638639 -0.01223533 0.01064025 + 531 1 O 0.02841332 0.00035450 -0.00391532 + 532 4 H -0.00915540 -0.00478767 -0.00664848 + 533 4 H -0.02068596 0.00538045 0.00519731 + SUM OF ATOMIC FORCES 0.01149492 -0.00268927 -0.00078144 0.01183115 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 12 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 546.11 397.75 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606071254E+05 -0.126606812019E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.2 0.00426045 -12563.9644468177 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.7 -12583.4301741118 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00253764 -12623.5790877509 -5.96E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.48E+00 3.7 -12643.1513390200 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.48E+00 7.3 0.00191448 -12647.0864290778 -2.35E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.26E+00 3.8 -12649.4538787143 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.26E+00 7.4 0.00117109 -12654.7548274910 -7.67E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.30E+00 3.8 -12657.6396911067 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.30E+00 7.3 0.00069768 -12657.6662050472 -2.91E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.30E+00 3.8 -12658.6668447686 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.30E+00 7.4 0.00050329 -12658.6669390112 -1.00E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.33E+00 3.7 -12659.2531969297 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.33E+00 7.3 0.00033675 -12659.2581531469 -5.91E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.32E+00 3.7 -12659.5178341335 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.32E+00 7.3 0.00026966 -12659.5179935576 -2.60E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.37E+00 3.7 -12659.7035201511 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.37E+00 7.3 0.00022787 -12659.7066689716 -1.89E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.41E+00 3.7 -12659.8570282295 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.41E+00 7.3 0.00024385 -12659.8566525032 -1.50E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.33E+00 3.7 -12659.9758947810 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.33E+00 7.3 0.00025290 -12659.9908544347 -1.34E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.32E+00 3.7 -12660.1362745859 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.32E+00 7.3 0.00023294 -12660.1361036469 -1.45E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.27E+00 3.7 -12660.2454652851 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.27E+00 7.3 0.00022951 -12660.2584656766 -1.22E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.22E+00 3.7 -12660.3260828775 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.22E+00 7.3 0.00024558 -12660.3321663851 -7.37E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.18E+00 3.7 -12660.4069066807 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.18E+00 7.3 0.00015379 -12660.4090095505 -7.68E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.43E+00 3.7 -12660.4579036818 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.43E+00 7.3 0.00013075 -12660.4805795594 -7.16E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.37E+00 3.7 -12660.5224332491 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.37E+00 7.3 0.00011428 -12660.5235614209 -4.30E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.35E+00 3.7 -12660.5562747586 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.35E+00 7.3 0.00008914 -12660.5563629337 -3.28E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.32E+00 3.8 -12660.5745263879 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.32E+00 7.3 0.00008823 -12660.5746869892 -1.83E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.28E+00 3.7 -12660.5898625324 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.28E+00 7.3 0.00006841 -12660.5902054524 -1.55E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.28E+00 3.7 -12660.5995849620 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.28E+00 7.3 0.00006457 -12660.5995856301 -9.38E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.22E+00 3.7 -12660.6054624466 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.22E+00 7.3 0.00005279 -12660.6060244558 -6.44E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.24E+00 3.7 -12660.6106819548 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.24E+00 7.3 0.00004113 -12660.6107135412 -4.69E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.31E+00 3.7 -12660.6142337420 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.31E+00 7.3 0.00003450 -12660.6144320362 -3.72E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.32E+00 3.8 -12660.6171503397 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.32E+00 7.3 0.00003262 -12660.6171562866 -2.72E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.22E+00 3.7 -12660.6184386029 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000409191455 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.48845371679272 + Hartree energy: 5809.26836870948318 + Exchange-correlation energy: -1762.27218587048355 + Dispersion energy: -1.38808635160794 + + DFT+U energy: -0.63584725631932 + + Total energy: -12660.61843860291447 + + outer SCF iter = 1 RMS gradient = 0.33E-04 energy = -12660.6184386029 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.5 0.00006502 -12660.6188188441 -1.66E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.17E+00 3.6 -12660.6225072921 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.17E+00 7.1 0.00008890 -12660.6239168915 -5.10E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.62E-01 3.6 -12660.6171103736 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.62E-01 7.2 0.00005254 -12660.6274299133 -3.51E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.51E-01 3.6 -12660.6283771413 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.51E-01 7.1 0.00002388 -12660.6284293157 -9.99E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.59E-01 3.6 -12660.6286651794 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.59E-01 7.1 0.00001564 -12660.6286701037 -2.41E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.64E-01 3.6 -12660.6287810281 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.64E-01 7.1 0.00001041 -12660.6287816482 -1.12E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.72E-01 3.6 -12660.6288369122 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.72E-01 7.1 0.00000778 -12660.6288376816 -5.60E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.64E-01 3.6 -12660.6288650996 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.64E-01 7.1 0.00000522 -12660.6288655240 -2.78E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.56E-01 3.6 -12660.6288762324 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.56E-01 7.1 0.00000310 -12660.6288764674 -1.09E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.60E-01 3.6 -12660.6288805693 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.60E-01 7.1 0.00000210 -12660.6288805860 -4.12E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.67E-01 3.6 -12660.6288826759 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.67E-01 7.1 0.00000143 -12660.6288826978 -2.11E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.66E-01 3.6 -12660.6288836662 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.66E-01 7.1 0.00000100 -12660.6288836663 -9.68E-07 + + *** SCF run converged in 23 steps *** + + + Electronic density on regular grids: -2552.0000000007 -0.0000000007 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000007 + Total charge density g-space grids: -0.0000000007 + + Overlap energy of the core charge distribution: 0.00000409191455 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.45551608887308 + Hartree energy: 5809.28619944954607 + Exchange-correlation energy: -1762.26786286114839 + Dispersion energy: -1.38808635160794 + + DFT+U energy: -0.63550844114501 + + Total energy: -12660.62888366626066 + + outer SCF iter = 2 RMS gradient = 0.10E-05 energy = -12660.6288836663 + outer SCF loop converged in 2 iterations or 73 steps + + + Integrated absolute spin density : 179.9815957623 + Ideal and single determinant S**2 : 0.000000 94.536252 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.197239 3.283080 -0.480320 -0.085841 + 2 O 1 3.219286 3.301256 -0.520543 -0.081970 + 3 O 1 3.201477 3.291820 -0.493297 -0.090343 + 4 O 1 3.227294 3.320456 -0.547750 -0.093162 + 5 O 1 3.209383 3.290033 -0.499416 -0.080650 + 6 O 1 3.224576 3.310946 -0.535522 -0.086370 + 7 O 1 3.212614 3.297950 -0.510564 -0.085336 + 8 O 1 3.220909 3.301846 -0.522754 -0.080937 + 9 O 1 3.249295 3.319724 -0.569019 -0.070428 + 10 O 1 3.117696 3.131150 -0.248846 -0.013454 + 11 O 1 3.228035 3.298007 -0.526042 -0.069972 + 12 O 1 3.220488 3.294126 -0.514614 -0.073637 + 13 O 1 3.234250 3.291972 -0.526222 -0.057722 + 14 O 1 3.202020 3.290418 -0.492437 -0.088398 + 15 O 1 3.194714 3.264726 -0.459439 -0.070012 + 16 O 1 3.234503 3.306223 -0.540725 -0.071720 + 17 Co 2 6.693226 9.502606 0.804168 -2.809380 + 18 Co 2 6.713373 9.512544 0.774083 -2.799171 + 19 Co 2 6.694773 9.507344 0.797883 -2.812571 + 20 Co 2 6.719746 9.516649 0.763605 -2.796902 + 21 Co 2 6.707090 9.514806 0.778104 -2.807716 + 22 Co 2 6.710336 9.513948 0.775716 -2.803612 + 23 Co 2 6.703181 9.526266 0.770553 -2.823085 + 24 Co 2 6.719685 9.514851 0.765464 -2.795165 + 25 Co 2 6.706898 9.516697 0.776405 -2.809799 + 26 Co 2 6.728070 9.524912 0.747018 -2.796843 + 27 Co 2 6.754325 9.537878 0.707798 -2.783553 + 28 Co 2 6.736169 9.524337 0.739493 -2.788168 + 29 Co 2 6.708778 9.509254 0.781968 -2.800477 + 30 Co 2 6.726478 9.515758 0.757764 -2.789280 + 31 Co 2 6.693148 9.511474 0.795378 -2.818326 + 32 Co 2 6.709154 9.512483 0.778363 -2.803329 + 33 O 1 3.397783 3.369669 -0.767452 0.028114 + 34 O 1 3.360236 3.386822 -0.747057 -0.026586 + 35 O 1 3.380929 3.381220 -0.762149 -0.000291 + 36 O 1 3.380044 3.370414 -0.750457 0.009630 + 37 O 1 3.372993 3.377983 -0.750975 -0.004990 + 38 O 1 3.369911 3.382043 -0.751954 -0.012132 + 39 O 1 3.386233 3.370129 -0.756362 0.016104 + 40 O 1 3.381293 3.375146 -0.756439 0.006148 + 41 O 1 3.358179 3.386700 -0.744879 -0.028521 + 42 O 1 3.388082 3.372109 -0.760191 0.015973 + 43 O 1 3.376042 3.385284 -0.761326 -0.009242 + 44 O 1 3.362911 3.372418 -0.735329 -0.009506 + 45 O 1 3.359656 3.376405 -0.736061 -0.016749 + 46 O 1 3.350700 3.396697 -0.747397 -0.045997 + 47 O 1 3.391813 3.379951 -0.771764 0.011862 + 48 O 1 3.388214 3.381831 -0.770045 0.006382 + 49 Co 3 9.513147 6.743622 0.743231 2.769525 + 50 Co 3 9.507884 6.735497 0.756619 2.772388 + 51 Co 3 9.516351 6.739091 0.744558 2.777260 + 52 Co 3 9.509275 6.733533 0.757192 2.775742 + 53 Co 3 9.514701 6.735037 0.750261 2.779664 + 54 Co 3 9.512186 6.736610 0.751204 2.775576 + 55 Co 3 9.511467 6.742753 0.745781 2.768714 + 56 Co 3 9.504354 6.724965 0.770681 2.779389 + 57 Co 3 9.510842 6.742614 0.746544 2.768229 + 58 Co 3 9.507075 6.735078 0.757848 2.771997 + 59 Co 3 9.513387 6.740821 0.745792 2.772566 + 60 Co 3 9.510732 6.733696 0.755572 2.777036 + 61 Co 3 9.517761 6.740658 0.741581 2.777103 + 62 Co 3 9.515115 6.738554 0.746331 2.776562 + 63 Co 3 9.513888 6.736764 0.749347 2.777124 + 64 Co 3 9.508536 6.727581 0.763883 2.780954 + 65 O 1 3.364144 3.377291 -0.741435 -0.013147 + 66 O 1 3.387429 3.369669 -0.757098 0.017760 + 67 O 1 3.379873 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-0.01064408 -0.00438936 + 414 1 O 0.00099886 -0.01341256 -0.01608233 + 415 4 H -0.01142271 0.00946272 0.02315901 + 416 4 H -0.00094833 0.00951527 -0.00449042 + 417 1 O 0.00478386 0.02388335 -0.00981036 + 418 4 H -0.00380788 -0.00400262 0.02039636 + 419 4 H 0.00170829 -0.00653073 0.00066898 + 420 1 O 0.02199588 0.00986306 -0.00887908 + 421 4 H -0.01066449 -0.00432514 -0.00487139 + 422 4 H 0.00020766 -0.01423003 0.00882316 + 423 1 O 0.00283882 -0.00639558 -0.00422257 + 424 4 H -0.00201672 0.00722687 0.00044906 + 425 4 H -0.00074516 -0.00016305 0.00219716 + 426 1 O 0.01675122 0.00929538 -0.00684048 + 427 4 H -0.00065740 0.01063814 0.00707842 + 428 4 H -0.02022390 -0.00736393 0.00683085 + 429 1 O -0.00220141 0.03553930 -0.02875069 + 430 4 H -0.01022863 -0.00943991 0.03634604 + 431 4 H 0.00575966 -0.02795487 0.00059084 + 432 1 O 0.00790263 -0.01841597 -0.00265922 + 433 4 H -0.00745948 0.00339197 -0.00999139 + 434 4 H -0.00193118 0.01757721 0.01421086 + 435 1 O 0.01166131 -0.01283725 -0.00547444 + 436 4 H -0.00442561 0.01518974 0.00044691 + 437 4 H -0.00686040 -0.00297515 0.00269903 + 438 1 O 0.01994653 0.00457417 0.01835158 + 439 4 H -0.02365868 0.00273617 -0.01803174 + 440 4 H -0.00195465 0.00002368 0.00083939 + 441 1 O -0.00109032 0.00433734 0.00643439 + 442 4 H 0.00372769 0.00266762 0.00164259 + 443 4 H 0.00340003 -0.00368186 -0.00090736 + 444 1 O 0.00275206 0.00420298 0.04052057 + 445 4 H 0.00054609 -0.02114765 -0.02590152 + 446 4 H -0.01121220 0.00502555 -0.01602043 + 447 1 O -0.01867175 -0.03161649 0.01449557 + 448 4 H 0.02769468 0.02467587 -0.01622872 + 449 4 H -0.01303348 -0.00284408 0.00239227 + 450 1 O -0.02637049 -0.01138441 0.04757245 + 451 4 H -0.00140844 0.00168555 -0.03298461 + 452 4 H 0.02728377 -0.00273999 -0.00034404 + 453 1 O 0.01049361 0.00086525 0.00434538 + 454 4 H -0.00494716 -0.00488520 -0.00527641 + 455 4 H -0.00148870 0.00562813 -0.00454326 + 456 1 O 0.00187314 0.00208482 0.01478126 + 457 4 H 0.00469027 -0.00628442 -0.01134436 + 458 4 H -0.00787903 -0.00206301 -0.00905582 + 459 1 O -0.02412584 -0.00993843 0.00740047 + 460 4 H 0.00924886 -0.00280130 -0.01689008 + 461 4 H 0.00855400 0.00996137 0.00353984 + 462 1 O -0.00053072 -0.01627874 -0.00519247 + 463 4 H -0.00936885 -0.00253663 0.00403899 + 464 4 H 0.00671117 0.01497461 0.00247066 + 465 1 O -0.00808292 -0.01186542 -0.02612743 + 466 4 H 0.00388906 0.01783414 0.01998679 + 467 4 H 0.00431633 -0.00915436 0.00832887 + 468 1 O -0.00765461 0.01306662 -0.00788627 + 469 4 H -0.00901240 -0.00027127 0.01099713 + 470 4 H 0.01666526 -0.02146582 -0.00127062 + 471 1 O 0.00186661 0.04322323 0.02573338 + 472 4 H 0.01288834 -0.01037984 -0.02200930 + 473 4 H -0.01288593 -0.02691398 -0.01442281 + 474 1 O -0.02463694 0.01056049 -0.00215285 + 475 4 H -0.01671083 -0.01100917 -0.01742564 + 476 4 H 0.01352215 -0.00056914 -0.00757891 + 477 1 O 0.01296406 -0.01109257 -0.00309100 + 478 4 H -0.00388192 0.01393476 0.00897459 + 479 4 H -0.00833438 -0.00064867 -0.00308094 + 480 1 O -0.02098767 0.05410334 0.00314163 + 481 4 H 0.00344624 -0.01033908 0.00941533 + 482 4 H 0.01244691 -0.03247681 -0.01944351 + 483 1 O -0.02590505 0.00814599 -0.01137240 + 484 4 H 0.02596990 -0.00012001 0.01490298 + 485 4 H 0.00219437 -0.00164853 -0.00414716 + 486 1 O 0.00519066 -0.00032965 0.01013928 + 487 4 H -0.00827699 -0.00926110 0.00154135 + 488 4 H 0.00214270 0.01618449 -0.01716464 + 489 1 O -0.00195150 -0.03781568 -0.00388656 + 490 4 H 0.00872323 0.03133163 0.00415406 + 491 4 H -0.00633109 0.00035157 -0.00345254 + 492 1 O -0.02567604 -0.01105056 0.01339919 + 493 4 H 0.01845642 0.01582462 -0.01451101 + 494 4 H 0.01443278 -0.01661750 0.00828120 + 495 1 O -0.00112005 0.00046708 0.01417896 + 496 4 H -0.00358857 -0.00759562 -0.00366109 + 497 4 H -0.00500239 0.00468264 0.00574174 + 498 1 O 0.00476001 -0.00562537 -0.02685834 + 499 4 H 0.00958802 -0.00002622 0.00922752 + 500 4 H -0.01223145 0.00618396 0.01531572 + 501 1 O 0.02261998 -0.00483217 -0.06108212 + 502 4 H -0.02691854 0.01536191 0.04458039 + 503 4 H -0.00333928 -0.00088388 0.01241556 + 504 1 O -0.01989868 0.01116371 -0.00184636 + 505 4 H 0.03676606 -0.01780682 -0.00385576 + 506 4 H -0.01484934 0.00785248 0.00588135 + 507 1 O 0.00913355 0.02240780 0.00009082 + 508 4 H 0.00082941 -0.01721537 -0.00324850 + 509 4 H -0.00774646 0.00122707 0.00513201 + 510 1 O 0.00028996 0.00846144 0.00002367 + 511 4 H 0.00093685 -0.00173700 -0.00619928 + 512 4 H -0.00265058 -0.00520906 0.00053866 + 513 1 O -0.01557914 -0.02366378 0.00143645 + 514 4 H 0.01430782 0.02167766 -0.00810781 + 515 4 H 0.00534040 -0.00378249 0.00413151 + 516 1 O -0.01110081 -0.01814446 -0.02360843 + 517 4 H 0.01411464 0.00900453 -0.00055022 + 518 4 H -0.00007131 -0.00188109 0.02659338 + 519 1 O 0.02242496 -0.01277023 0.01189831 + 520 4 H -0.02029415 0.01694700 -0.01305068 + 521 4 H -0.01034013 -0.00219329 0.00413478 + 522 1 O 0.01196968 0.01601428 -0.00697310 + 523 4 H 0.00366369 0.00100378 0.00612893 + 524 4 H -0.01206599 -0.01521853 -0.00336266 + 525 1 O -0.01026968 0.00768739 0.00399534 + 526 4 H 0.00390746 0.00146566 0.00071303 + 527 4 H -0.00451894 -0.01015362 -0.00130571 + 528 1 O 0.01233869 -0.00644215 -0.02367855 + 529 4 H 0.01007281 0.00615557 0.01419618 + 530 4 H -0.02392824 0.00094933 0.00731007 + 531 1 O 0.01485168 0.00027600 -0.00991115 + 532 4 H -0.00696803 -0.00358955 -0.00587291 + 533 4 H -0.00712266 0.00222800 0.00831797 + SUM OF ATOMIC FORCES 0.00441928 -0.00314346 0.00049386 0.00544567 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 13 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 419.91 399.59 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606288842E+05 -0.126606768421E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.2 0.00423535 -12551.4054584356 -1.26E+04 + 2 OT LS 0.32E+00 3.8 -12570.7930160384 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00268536 -12612.9902014540 -6.16E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.57E+00 3.7 -12636.7758929844 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.57E+00 7.3 0.00175230 -12644.8116127455 -3.18E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.32E+00 3.8 -12647.3618077409 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.32E+00 7.3 0.00129207 -12652.6346194541 -7.82E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.33E+00 3.8 -12656.5913792816 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.33E+00 7.3 0.00077907 -12656.5877148843 -3.95E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.31E+00 3.8 -12657.9002095045 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.31E+00 7.3 0.00052170 -12657.9059719011 -1.32E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.37E+00 3.7 -12658.6005193219 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.37E+00 7.3 0.00035132 -12658.6176554437 -7.12E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.38E+00 3.7 -12658.9546710253 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.38E+00 7.3 0.00025662 -12658.9551023549 -3.37E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.43E+00 3.8 -12659.1532230019 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.43E+00 7.3 0.00021619 -12659.1551222352 -2.00E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.36E+00 3.7 -12659.2693707510 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.36E+00 7.3 0.00017865 -12659.2738771457 -1.19E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.34E+00 3.7 -12659.3500199997 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.34E+00 7.3 0.00018035 -12659.3504993372 -7.66E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.29E+00 3.7 -12659.4152741406 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.29E+00 7.3 0.00014823 -12659.4172618327 -6.68E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.43E+00 3.8 -12659.4769662380 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.43E+00 7.3 0.00014732 -12659.4842328809 -6.70E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.39E+00 3.7 -12659.5447589057 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.39E+00 7.3 0.00017123 -12659.5456831238 -6.15E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.27E+00 3.7 -12659.5885423582 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.27E+00 7.3 0.00018272 -12659.6022384532 -5.66E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.35E+00 3.7 -12659.6810940865 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.35E+00 7.3 0.00019817 -12659.6842712497 -8.20E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.20E+00 3.7 -12659.7086814491 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.20E+00 7.3 0.00020067 -12659.7410538914 -5.68E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.24E+00 3.7 -12659.8103482778 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.24E+00 7.3 0.00022443 -12659.8114923508 -7.04E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.15E+00 3.7 -12659.8434987486 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.15E+00 7.3 0.00019060 -12659.8649932504 -5.35E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.28E+00 3.7 -12659.9223186536 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.28E+00 7.3 0.00023700 -12659.9359268396 -7.09E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.10E+00 3.7 -12659.8567352653 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.10E+00 7.3 0.00020022 -12659.9774362536 -4.15E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.27E+00 3.7 -12660.0259263621 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.27E+00 7.3 0.00022742 -12660.0542045619 -7.68E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.98E-01 3.8 -12659.9844674353 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.98E-01 7.3 0.00020894 -12660.0886414288 -3.44E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.17E+00 3.7 -12660.1334408195 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.17E+00 7.3 0.00021284 -12660.1440578687 -5.54E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.11E+00 3.7 -12660.1653175342 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.11E+00 7.3 0.00021134 -12660.1789673709 -3.49E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.16E+00 3.7 -12660.2245426719 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000490279806 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.30777132141156 + Hartree energy: 5808.87956238664447 + Exchange-correlation energy: -1762.32516671198164 + Dispersion energy: -1.39083875588050 + + DFT+U energy: -0.61673017216912 + + Total energy: -12660.22454267187277 + + outer SCF iter = 1 RMS gradient = 0.21E-03 energy = -12660.2245426719 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.2 0.00044754 -12660.2293120315 -5.03E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.18E+00 3.7 -12660.4083011901 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.18E+00 7.3 0.00045789 -12660.4825742974 -2.53E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.48E-01 3.7 -12660.0198025208 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.48E-01 7.3 0.00026371 -12660.5506803951 -6.81E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.69E-01 3.7 -12660.5818594490 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.69E-01 7.3 0.00018552 -12660.5849129848 -3.42E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.57E-01 3.7 -12660.5983141801 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.57E-01 7.3 0.00011215 -12660.5989181157 -1.40E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.58E-01 3.7 -12660.6041336828 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.58E-01 7.3 0.00006711 -12660.6041354477 -5.22E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.71E-01 3.7 -12660.6063463234 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.71E-01 7.3 0.00005253 -12660.6064230796 -2.29E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.64E-01 3.7 -12660.6076587311 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.64E-01 7.4 0.00003615 -12660.6076762570 -1.25E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.57E-01 3.7 -12660.6082025282 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.57E-01 7.3 0.00002156 -12660.6082093846 -5.33E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.60E-01 3.7 -12660.6084083768 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.60E-01 7.3 0.00001546 -12660.6084088709 -1.99E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.73E-01 3.7 -12660.6085293693 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.73E-01 7.3 0.00001199 -12660.6085331675 -1.24E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.68E-01 3.7 -12660.6086024217 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.68E-01 7.3 0.00000867 -12660.6086027980 -6.96E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.70E-01 3.7 -12660.6086400923 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.70E-01 7.3 0.00000671 -12660.6086401145 -3.73E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.71E-01 3.7 -12660.6086629564 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.71E-01 7.3 0.00000512 -12660.6086629656 -2.29E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.69E-01 3.8 -12660.6086759429 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.69E-01 7.3 0.00000391 -12660.6086759506 -1.30E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.74E-01 3.7 -12660.6086840371 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.74E-01 7.3 0.00000322 -12660.6086840766 -8.13E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.73E-01 3.7 -12660.6086894789 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.73E-01 7.3 0.00000240 -12660.6086894814 -5.40E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.67E-01 3.7 -12660.6086921916 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.67E-01 7.3 0.00000168 -12660.6086922163 -2.73E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.71E-01 3.7 -12660.6086936445 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.71E-01 7.4 0.00000129 -12660.6086936496 -1.43E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.69E-01 3.7 -12660.6086944623 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.69E-01 7.3 0.00000089 -12660.6086944630 -8.13E-07 + + *** SCF run converged in 39 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000490279806 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.76099807042192 + Hartree energy: 5809.08845139930054 + Exchange-correlation energy: -1762.36708264288291 + Dispersion energy: -1.39083875588050 + + DFT+U energy: -0.62108179407478 + + Total energy: -12660.60869446301331 + + outer SCF iter = 2 RMS gradient = 0.89E-06 energy = -12660.6086944630 + outer SCF loop converged in 2 iterations or 89 steps + + + Integrated absolute spin density : 180.0141262031 + Ideal and single determinant S**2 : 0.000000 94.545762 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.230482 3.313585 -0.544066 -0.083103 + 2 O 1 3.204628 3.298499 -0.503127 -0.093871 + 3 O 1 3.204730 3.282654 -0.487384 -0.077924 + 4 O 1 3.241331 3.322626 -0.563958 -0.081295 + 5 O 1 3.210038 3.284050 -0.494088 -0.074012 + 6 O 1 3.202304 3.300792 -0.503096 -0.098488 + 7 O 1 3.218911 3.303428 -0.522340 -0.084517 + 8 O 1 3.243725 3.308534 -0.552260 -0.064809 + 9 O 1 3.221663 3.288359 -0.510021 -0.066696 + 10 O 1 3.118039 3.130210 -0.248249 -0.012172 + 11 O 1 3.241885 3.301774 -0.543659 -0.059888 + 12 O 1 3.197565 3.280372 -0.477937 -0.082807 + 13 O 1 3.221905 3.284110 -0.506015 -0.062205 + 14 O 1 3.231584 3.314358 -0.545943 -0.082774 + 15 O 1 3.222283 3.278176 -0.500459 -0.055893 + 16 O 1 3.217318 3.291754 -0.509073 -0.074436 + 17 Co 2 6.720280 9.512873 0.766847 -2.792593 + 18 Co 2 6.708040 9.510080 0.781880 -2.802040 + 19 Co 2 6.687735 9.500959 0.811307 -2.813224 + 20 Co 2 6.728093 9.526103 0.745804 -2.798010 + 21 Co 2 6.719400 9.512109 0.768492 -2.792709 + 22 Co 2 6.720220 9.522960 0.756819 -2.802740 + 23 Co 2 6.706684 9.520591 0.772726 -2.813907 + 24 Co 2 6.701773 9.509010 0.789217 -2.807238 + 25 Co 2 6.704483 9.518178 0.777339 -2.813696 + 26 Co 2 6.706352 9.511940 0.781708 -2.805587 + 27 Co 2 6.732625 9.530267 0.737108 -2.797642 + 28 Co 2 6.730173 9.517263 0.752565 -2.787090 + 29 Co 2 6.696532 9.510507 0.792961 -2.813975 + 30 Co 2 6.706480 9.509922 0.783598 -2.803443 + 31 Co 2 6.709287 9.516440 0.774273 -2.807153 + 32 Co 2 6.723658 9.516831 0.759512 -2.793173 + 33 O 1 3.382090 3.381242 -0.763332 0.000849 + 34 O 1 3.375594 3.379287 -0.754881 -0.003693 + 35 O 1 3.366482 3.383519 -0.750001 -0.017036 + 36 O 1 3.385719 3.367404 -0.753123 0.018315 + 37 O 1 3.374660 3.364758 -0.739418 0.009902 + 38 O 1 3.380956 3.384027 -0.764983 -0.003070 + 39 O 1 3.370764 3.388838 -0.759603 -0.018074 + 40 O 1 3.377544 3.375769 -0.753313 0.001776 + 41 O 1 3.366056 3.383266 -0.749321 -0.017210 + 42 O 1 3.376276 3.392414 -0.768690 -0.016138 + 43 O 1 3.366256 3.384128 -0.750384 -0.017873 + 44 O 1 3.376783 3.389489 -0.766272 -0.012705 + 45 O 1 3.381502 3.368463 -0.749965 0.013039 + 46 O 1 3.358624 3.389474 -0.748099 -0.030850 + 47 O 1 3.379050 3.376513 -0.755563 0.002536 + 48 O 1 3.370160 3.377207 -0.747367 -0.007047 + 49 Co 3 9.506330 6.731515 0.762155 2.774815 + 50 Co 3 9.510956 6.742292 0.746751 2.768664 + 51 Co 3 9.526895 6.741683 0.731422 2.785213 + 52 Co 3 9.510698 6.744208 0.745094 2.766490 + 53 Co 3 9.510642 6.733603 0.755754 2.777039 + 54 Co 3 9.505097 6.730156 0.764747 2.774941 + 55 Co 3 9.509165 6.738017 0.752817 2.771148 + 56 Co 3 9.509912 6.735015 0.755072 2.774897 + 57 Co 3 9.502055 6.724131 0.773814 2.777923 + 58 Co 3 9.510513 6.732395 0.757092 2.778118 + 59 Co 3 9.513867 6.734167 0.751967 2.779700 + 60 Co 3 9.511508 6.727057 0.761435 2.784451 + 61 Co 3 9.512338 6.730926 0.756735 2.781412 + 62 Co 3 9.508665 6.737011 0.754323 2.771654 + 63 Co 3 9.515706 6.743742 0.740551 2.771964 + 64 Co 3 9.511278 6.741256 0.747466 2.770022 + 65 O 1 3.381168 3.392559 -0.773727 -0.011391 + 66 O 1 3.370640 3.378520 -0.749160 -0.007880 + 67 O 1 3.392917 3.362187 -0.755104 0.030729 + 68 O 1 3.388308 3.362888 -0.751195 0.025420 + 69 O 1 3.373381 3.383554 -0.756935 -0.010173 + 70 O 1 3.363228 3.386081 -0.749309 -0.022853 + 71 O 1 3.382901 3.375054 -0.757955 0.007847 + 72 O 1 3.377771 3.372894 -0.750664 0.004877 + 73 O 1 3.381446 3.381372 -0.762818 0.000074 + 74 O 1 3.380379 3.380802 -0.761181 -0.000423 + 75 O 1 3.379913 3.375230 -0.755143 0.004683 + 76 O 1 3.389876 3.372668 -0.762545 0.017208 + 77 O 1 3.365489 3.380712 -0.746201 -0.015223 + 78 O 1 3.389532 3.374618 -0.764151 0.014914 + 79 O 1 3.385553 3.374577 -0.760130 0.010975 + 80 O 1 3.383991 3.368123 -0.752114 0.015868 + 81 Co 2 6.730347 9.508111 0.761542 -2.777763 + 82 Co 2 6.739262 9.517272 0.743466 -2.778010 + 83 Co 2 6.728680 9.504978 0.766342 -2.776298 + 84 Co 2 6.725698 9.508207 0.766095 -2.782508 + 85 Co 2 6.745475 9.517814 0.736711 -2.772338 + 86 Co 2 6.741991 9.511239 0.746770 -2.769248 + 87 Co 2 6.737146 9.512372 0.750482 -2.775225 + 88 Co 2 6.745767 9.518079 0.736154 -2.772312 + 89 Co 2 6.737873 9.511692 0.750435 -2.773819 + 90 Co 2 6.728591 9.503609 0.767801 -2.775018 + 91 Co 2 6.727080 9.507884 0.765036 -2.780805 + 92 Co 2 6.733785 9.507824 0.758391 -2.774039 + 93 Co 2 6.732224 9.507299 0.760477 -2.775075 + 94 Co 2 6.728739 9.512002 0.759259 -2.783263 + 95 Co 2 6.731824 9.507945 0.760230 -2.776121 + 96 Co 2 6.722930 9.505543 0.771527 -2.782613 + 97 O 1 3.377968 3.384720 -0.762688 -0.006752 + 98 O 1 3.380915 3.379121 -0.760036 0.001795 + 99 O 1 3.375652 3.385182 -0.760834 -0.009531 + 100 O 1 3.379306 3.377156 -0.756462 0.002151 + 101 O 1 3.374999 3.376363 -0.751362 -0.001364 + 102 O 1 3.388345 3.374196 -0.762541 0.014149 + 103 O 1 3.385691 3.378668 -0.764359 0.007023 + 104 O 1 3.358163 3.386794 -0.744957 -0.028631 + 105 O 1 3.371393 3.384943 -0.756336 -0.013550 + 106 O 1 3.371508 3.387166 -0.758674 -0.015658 + 107 O 1 3.389165 3.369874 -0.759039 0.019290 + 108 O 1 3.376114 3.382013 -0.758127 -0.005899 + 109 O 1 3.374109 3.392397 -0.766506 -0.018288 + 110 O 1 3.376841 3.382064 -0.758905 -0.005223 + 111 O 1 3.385754 3.376281 -0.762035 0.009473 + 112 O 1 3.373135 3.387296 -0.760431 -0.014161 + 113 Co 3 9.513139 6.710924 0.775937 2.802215 + 114 Co 3 9.505570 6.694829 0.799601 2.810741 + 115 Co 3 9.521958 6.733951 0.744092 2.788007 + 116 Co 3 9.511079 6.711792 0.777129 2.799287 + 117 Co 3 9.512316 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*** + + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -12660.608694792583265 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 O 0.00259336 -0.01098375 -0.00924555 + 2 1 O -0.00199890 -0.00888890 0.01413954 + 3 1 O 0.01350603 0.00126813 -0.03078927 + 4 1 O 0.00840520 0.02882352 0.02587420 + 5 1 O -0.01248892 0.01147547 -0.02794266 + 6 1 O 0.01844838 0.01370055 0.01486773 + 7 1 O 0.01837140 0.00398958 0.01604282 + 8 1 O 0.01177153 -0.01152364 -0.01469804 + 9 1 O -0.03154690 0.00999664 -0.03203140 + 10 1 O 0.00318328 0.00571396 -0.00668284 + 11 1 O 0.00976909 0.00660312 0.03074702 + 12 1 O -0.00630600 0.02799460 0.03871823 + 13 1 O 0.01502115 0.00577856 0.02373923 + 14 1 O -0.00115786 -0.01463392 0.02817087 + 15 1 O -0.01506345 -0.01891410 -0.03865154 + 16 1 O 0.00830638 0.02024688 -0.02111687 + 17 2 Co -0.00755981 -0.01018380 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0.00930883 + 422 4 H 0.00899643 0.02442378 -0.00440022 + 423 1 O 0.01502913 0.02843648 0.02331698 + 424 4 H -0.02714416 -0.02660554 -0.01920268 + 425 4 H 0.01447020 -0.00844071 -0.00478072 + 426 1 O -0.01003484 0.02954371 0.00530762 + 427 4 H 0.01358359 -0.01773323 0.00635708 + 428 4 H -0.01138279 -0.00696784 -0.00796569 + 429 1 O 0.01316246 0.00539481 0.00236686 + 430 4 H -0.02879419 -0.00713493 0.00471523 + 431 4 H 0.01139684 0.00246464 -0.00864214 + 432 1 O -0.00120208 -0.00902333 -0.02139396 + 433 4 H -0.00067147 -0.00294614 0.00364553 + 434 4 H 0.00197689 0.00718643 0.01938120 + 435 1 O 0.02837581 0.01368820 0.00843466 + 436 4 H -0.02192775 -0.01218741 -0.00104244 + 437 4 H -0.00681095 0.00387885 -0.00266853 + 438 1 O 0.01851820 0.00063428 0.02012739 + 439 4 H -0.01939467 -0.01055323 -0.02344014 + 440 4 H -0.00615394 0.00573399 0.00234919 + 441 1 O 0.02239778 0.00777218 0.00941482 + 442 4 H -0.01201119 0.00803781 0.00932667 + 443 4 H -0.00529477 0.00024488 -0.01690605 + 444 1 O -0.00229971 -0.01302660 -0.03991512 + 445 4 H 0.00256847 0.01785976 0.02924521 + 446 4 H 0.00055977 -0.00771747 0.00767513 + 447 1 O 0.02038215 0.01209138 0.03651597 + 448 4 H -0.03179975 -0.02052713 -0.00868537 + 449 4 H 0.01018266 -0.00038211 -0.03259431 + 450 1 O 0.02152155 -0.01183215 0.00957453 + 451 4 H -0.00624918 0.02498504 -0.01440810 + 452 4 H -0.01103368 -0.00523038 0.00373731 + 453 1 O 0.02403677 -0.01389458 0.01285066 + 454 4 H -0.01932216 0.01296601 -0.00126610 + 455 4 H -0.00873784 0.00541307 -0.01527542 + 456 1 O -0.00306974 0.00056862 -0.00310724 + 457 4 H -0.00177842 -0.01181529 0.00615332 + 458 4 H 0.00620957 0.00921577 -0.00589196 + 459 1 O -0.00285483 0.01700389 0.02505072 + 460 4 H 0.01793378 0.00767592 -0.02738627 + 461 4 H -0.01000664 -0.01996757 -0.00097948 + 462 1 O -0.01199187 0.02479111 -0.02130736 + 463 4 H 0.00928505 -0.00799710 0.01156811 + 464 4 H 0.00433903 -0.01962673 0.00338216 + 465 1 O 0.00575387 0.00459929 0.02766993 + 466 4 H -0.00262205 -0.00322455 -0.01950533 + 467 4 H -0.00296425 0.00565997 -0.00609764 + 468 1 O -0.00011714 0.01628996 -0.00634181 + 469 4 H 0.00606813 -0.01697479 0.01061109 + 470 4 H -0.01128599 -0.00025382 -0.00111053 + 471 1 O 0.01317758 0.01027580 -0.01245980 + 472 4 H -0.00567612 0.00461949 0.02755783 + 473 4 H -0.00653108 -0.01825670 -0.02383343 + 474 1 O 0.04096381 0.00356169 -0.01240638 + 475 4 H -0.01023021 0.01489750 -0.00769103 + 476 4 H -0.01982721 -0.00699991 0.03414566 + 477 1 O -0.00865547 -0.00766299 0.01427515 + 478 4 H 0.00138741 0.00372804 0.00519733 + 479 4 H 0.00518919 0.00199554 -0.00703532 + 480 1 O -0.01588454 0.05905666 0.02006034 + 481 4 H -0.00756263 -0.02589965 -0.02544850 + 482 4 H 0.02360071 -0.02764203 0.00483593 + 483 1 O 0.07725680 -0.02367826 0.02909431 + 484 4 H -0.08000371 0.02945633 -0.02004335 + 485 4 H 0.00209261 -0.00730493 -0.00914623 + 486 1 O 0.00453167 0.00918158 -0.00677530 + 487 4 H -0.00092663 -0.00523076 -0.00723261 + 488 4 H 0.00225004 -0.00540222 0.01746221 + 489 1 O 0.00253278 -0.00090229 0.00628029 + 490 4 H -0.00156360 -0.01439652 -0.00990201 + 491 4 H -0.00990585 0.01808137 -0.00187697 + 492 1 O -0.01365016 -0.01087594 -0.00594548 + 493 4 H -0.00152599 0.00386079 0.00080213 + 494 4 H 0.01832594 0.00357126 -0.00503558 + 495 1 O -0.01902611 0.02738720 -0.02797278 + 496 4 H 0.01998169 -0.01514370 0.03566211 + 497 4 H 0.00408157 -0.00988730 -0.00179663 + 498 1 O 0.01023528 -0.02884801 0.05933019 + 499 4 H -0.00562755 0.00100209 0.00922698 + 500 4 H -0.00827703 0.02062558 -0.06647167 + 501 1 O 0.00610646 0.00645286 -0.00604016 + 502 4 H 0.00260051 -0.00401650 0.01064040 + 503 4 H 0.01141851 0.00291832 -0.00594178 + 504 1 O -0.01707536 0.04462733 -0.03176001 + 505 4 H 0.02732031 -0.03207614 0.02315259 + 506 4 H -0.00155838 -0.00464803 0.01480212 + 507 1 O 0.01184712 0.02587962 -0.00088191 + 508 4 H 0.00421121 -0.01803523 0.01283777 + 509 4 H -0.00758796 -0.01194042 -0.01276207 + 510 1 O 0.00038757 0.03290518 -0.00870660 + 511 4 H -0.00200292 -0.02111652 0.01869083 + 512 4 H 0.00244409 -0.00181930 -0.01256791 + 513 1 O -0.00557381 -0.02463216 0.00002497 + 514 4 H -0.00112815 -0.00674868 -0.00373633 + 515 4 H 0.00693480 0.03198282 -0.00205961 + 516 1 O 0.00697871 0.02594202 0.00929286 + 517 4 H -0.01279711 -0.02070882 -0.00177988 + 518 4 H -0.00026297 0.00065284 -0.00396714 + 519 1 O 0.02070978 0.00826513 0.01036537 + 520 4 H -0.01508668 0.00643374 -0.01069999 + 521 4 H -0.00797364 -0.01210223 -0.00224055 + 522 1 O 0.01874677 0.00176933 -0.02913815 + 523 4 H -0.01096973 -0.00370503 0.02243749 + 524 4 H -0.00072731 -0.00034381 0.00599484 + 525 1 O 0.00406998 -0.00883070 -0.00874773 + 526 4 H 0.00106172 0.00694012 0.02441076 + 527 4 H -0.00921001 0.00861169 -0.01084130 + 528 1 O -0.01041497 -0.00177371 0.00089123 + 529 4 H 0.00122417 -0.02665327 -0.01397526 + 530 4 H 0.00195980 0.00823485 -0.00868971 + 531 1 O 0.01019786 0.00727056 -0.00976919 + 532 4 H -0.01400100 0.00243812 0.00931681 + 533 4 H 0.00036108 -0.00422785 0.00044828 + SUM OF ATOMIC FORCES -0.00583277 0.00680300 -0.00213702 0.00921243 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 14 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 511.21 408.18 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606086948E+05 -0.126606716000E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.3 0.00463727 -12554.5557181023 -1.26E+04 + 2 OT LS 0.32E+00 3.8 -12577.4752038919 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00279072 -12623.6175466901 -6.91E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.39E+00 3.7 -12644.6503459216 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.39E+00 7.3 0.00230006 -12645.8170813124 -2.22E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.21E+00 3.7 -12648.5358145673 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.21E+00 7.3 0.00115777 -12654.9238399156 -9.11E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.25E+00 3.8 -12657.2888918630 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.25E+00 7.3 0.00093362 -12657.3261872176 -2.40E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.30E+00 3.8 -12659.1265223455 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.30E+00 7.3 0.00090480 -12659.1137438802 -1.79E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.83E-01 3.7 -12656.6512969959 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.83E-01 7.3 0.00073406 -12659.4722183895 -3.58E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.18E+00 3.7 -12659.9337546049 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.18E+00 7.3 0.00041963 -12660.1081980208 -6.36E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.21E+00 3.7 -12660.3543494859 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.21E+00 7.3 0.00031286 -12660.3584309612 -2.50E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.15E+00 3.7 -12660.4452579754 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.15E+00 7.3 0.00022907 -12660.4618181732 -1.03E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.16E+00 3.7 -12660.5224760580 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.16E+00 7.3 0.00021756 -12660.5230247531 -6.12E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.67E-01 3.7 -12660.4992363588 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.67E-01 7.3 0.00017438 -12660.5456867009 -2.27E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.13E+00 3.8 -12660.5673813818 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.13E+00 7.3 0.00012360 -12660.5741971222 -2.85E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.17E+00 3.7 -12660.5918001949 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.17E+00 7.3 0.00012192 -12660.5927473307 -1.86E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.89E-01 3.7 -12660.5939971120 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.89E-01 7.3 0.00011831 -12660.6021329843 -9.39E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.93E-01 3.7 -12660.6113753151 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.93E-01 7.3 0.00008411 -12660.6113933277 -9.26E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.18E+00 3.7 -12660.6183886982 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.18E+00 7.3 0.00006064 -12660.6206099929 -9.22E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.14E+00 3.7 -12660.6239471995 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.14E+00 7.3 0.00006959 -12660.6242792561 -3.67E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.65E-01 3.7 -12660.6235862110 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.65E-01 7.3 0.00004523 -12660.6265354198 -2.26E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.15E+00 3.7 -12660.6280251048 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.15E+00 7.3 0.00003403 -12660.6287120180 -2.18E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.15E+00 3.8 -12660.6299187128 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.15E+00 7.3 0.00002774 -12660.6299192614 -1.21E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.83E-01 3.7 -12660.6301195618 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.83E-01 7.3 0.00002827 -12660.6303778596 -4.59E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.12E+00 3.7 -12660.6309988759 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.12E+00 7.3 0.00001845 -12660.6310620661 -6.84E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.14E+00 3.8 -12660.6313880081 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.14E+00 7.3 0.00001518 -12660.6313926314 -3.31E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.11E+00 3.8 -12660.6315646043 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.11E+00 7.3 0.00001731 -12660.6315743036 -1.82E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.83E-01 3.7 -12660.6317336667 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000453922766 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.31589850991622 + Hartree energy: 5808.63968094530719 + Exchange-correlation energy: -1762.50535615224157 + Dispersion energy: -1.38545678751451 + + DFT+U energy: -0.61735907868361 + + Total energy: -12660.63173366668525 + + outer SCF iter = 1 RMS gradient = 0.17E-04 energy = -12660.6317336667 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.3 0.00001493 -12660.6317525847 -1.78E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.87E-01 3.6 -12660.6318907066 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.87E-01 7.1 0.00001286 -12660.6318916931 -1.39E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.11E+00 3.6 -12660.6320152905 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.11E+00 7.1 0.00001327 -12660.6320202662 -1.29E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.76E-01 3.6 -12660.6320989780 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.76E-01 7.1 0.00000846 -12660.6321163608 -9.61E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.67E-01 3.6 -12660.6321502082 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.67E-01 7.1 0.00000584 -12660.6321508204 -3.45E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.82E-01 3.6 -12660.6321702289 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.82E-01 7.1 0.00000445 -12660.6321709045 -2.01E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.81E-01 3.6 -12660.6321823721 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.81E-01 7.1 0.00000365 -12660.6321823763 -1.15E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.95E-01 3.6 -12660.6321912022 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.95E-01 7.1 0.00000307 -12660.6321913940 -9.02E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.77E-01 3.6 -12660.6321963433 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.77E-01 7.2 0.00000216 -12660.6321966029 -5.21E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.75E-01 3.6 -12660.6321991092 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.75E-01 7.1 0.00000166 -12660.6321991117 -2.51E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.77E-01 3.6 -12660.6322006284 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.77E-01 7.1 0.00000123 -12660.6322006290 -1.52E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.71E-01 3.6 -12660.6322013893 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.71E-01 7.1 0.00000086 -12660.6322013937 -7.65E-07 + + *** SCF run converged in 23 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000453922766 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.41505959285314 + Hartree energy: 5808.55704931143555 + Exchange-correlation energy: -1762.52192733112111 + Dispersion energy: -1.38545678751451 + + DFT+U energy: -0.61778507583535 + + Total energy: -12660.63220139365148 + + outer SCF iter = 2 RMS gradient = 0.86E-06 energy = -12660.6322013937 + outer SCF loop converged in 2 iterations or 73 steps + + + Integrated absolute spin density : 180.0275953298 + Ideal and single determinant S**2 : 0.000000 94.538086 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.219031 3.302236 -0.521267 -0.083205 + 2 O 1 3.204705 3.281767 -0.486472 -0.077062 + 3 O 1 3.208344 3.295947 -0.504291 -0.087603 + 4 O 1 3.215309 3.294197 -0.509506 -0.078887 + 5 O 1 3.211214 3.274066 -0.485280 -0.062851 + 6 O 1 3.186895 3.289735 -0.476630 -0.102840 + 7 O 1 3.211122 3.289101 -0.500223 -0.077979 + 8 O 1 3.240093 3.275688 -0.515781 -0.035595 + 9 O 1 3.223328 3.311281 -0.534610 -0.087953 + 10 O 1 3.237864 3.292821 -0.530684 -0.054957 + 11 O 1 3.240909 3.313415 -0.554324 -0.072506 + 12 O 1 3.200622 3.273280 -0.473902 -0.072658 + 13 O 1 3.208823 3.272157 -0.480980 -0.063334 + 14 O 1 3.217651 3.309032 -0.526683 -0.091381 + 15 O 1 3.220904 3.291593 -0.512496 -0.070689 + 16 O 1 3.276738 3.338034 -0.614772 -0.061296 + 17 Co 2 6.702581 9.508814 0.788605 -2.806234 + 18 Co 2 6.711792 9.504355 0.783853 -2.792564 + 19 Co 2 6.702821 9.511658 0.785521 -2.808836 + 20 Co 2 6.702840 9.503354 0.793806 -2.800514 + 21 Co 2 6.724581 9.513505 0.761914 -2.788924 + 22 Co 2 6.731962 9.525306 0.742733 -2.793344 + 23 Co 2 6.702910 9.524247 0.772844 -2.821337 + 24 Co 2 6.710473 9.518172 0.771355 -2.807699 + 25 Co 2 6.706924 9.522894 0.770182 -2.815970 + 26 Co 2 6.729204 9.523145 0.747651 -2.793941 + 27 Co 2 6.703726 9.509629 0.786645 -2.805903 + 28 Co 2 6.725915 9.518384 0.755702 -2.792469 + 29 Co 2 6.700211 9.509977 0.789811 -2.809766 + 30 Co 2 6.727068 9.524175 0.748757 -2.797107 + 31 Co 2 6.697577 9.510749 0.791675 -2.813172 + 32 Co 2 6.717140 9.512809 0.770051 -2.795668 + 33 O 1 3.374438 3.398931 -0.773369 -0.024493 + 34 O 1 3.378376 3.362119 -0.740495 0.016257 + 35 O 1 3.370866 3.387991 -0.758856 -0.017125 + 36 O 1 3.371196 3.384937 -0.756133 -0.013742 + 37 O 1 3.384657 3.380297 -0.764953 0.004360 + 38 O 1 3.364138 3.390831 -0.754969 -0.026693 + 39 O 1 3.355547 3.386938 -0.742485 -0.031391 + 40 O 1 3.357670 3.378214 -0.735883 -0.020544 + 41 O 1 3.385249 3.374033 -0.759282 0.011216 + 42 O 1 3.390394 3.370706 -0.761101 0.019688 + 43 O 1 3.365553 3.381293 -0.746846 -0.015740 + 44 O 1 3.389542 3.381079 -0.770621 0.008464 + 45 O 1 3.376998 3.376810 -0.753808 0.000189 + 46 O 1 3.379811 3.380639 -0.760450 -0.000829 + 47 O 1 3.379251 3.383043 -0.762295 -0.003792 + 48 O 1 3.392085 3.372075 -0.764160 0.020011 + 49 Co 3 9.507994 6.731287 0.760720 2.776707 + 50 Co 3 9.510969 6.747229 0.741803 2.763740 + 51 Co 3 9.523394 6.748216 0.728390 2.775178 + 52 Co 3 9.506702 6.728293 0.765005 2.778409 + 53 Co 3 9.516036 6.735649 0.748315 2.780387 + 54 Co 3 9.510370 6.730023 0.759607 2.780347 + 55 Co 3 9.507932 6.739943 0.752126 2.767989 + 56 Co 3 9.511580 6.743701 0.744718 2.767879 + 57 Co 3 9.514226 6.736643 0.749132 2.777583 + 58 Co 3 9.509567 6.735828 0.754605 2.773739 + 59 Co 3 9.506064 6.734016 0.759920 2.772048 + 60 Co 3 9.509452 6.720760 0.769788 2.788691 + 61 Co 3 9.513987 6.743596 0.742418 2.770391 + 62 Co 3 9.513609 6.743182 0.743209 2.770427 + 63 Co 3 9.508886 6.725625 0.765489 2.783261 + 64 Co 3 9.505038 6.734463 0.760499 2.770575 + 65 O 1 3.381221 3.388197 -0.769418 -0.006976 + 66 O 1 3.389225 3.361333 -0.750558 0.027892 + 67 O 1 3.378477 3.365961 -0.744438 0.012516 + 68 O 1 3.379499 3.387228 -0.766727 -0.007730 + 69 O 1 3.389308 3.368088 -0.757396 0.021220 + 70 O 1 3.361627 3.391653 -0.753280 -0.030026 + 71 O 1 3.380995 3.367084 -0.748079 0.013910 + 72 O 1 3.365982 3.392610 -0.758592 -0.026628 + 73 O 1 3.388507 3.369347 -0.757853 0.019160 + 74 O 1 3.357981 3.383668 -0.741648 -0.025687 + 75 O 1 3.376926 3.371145 -0.748071 0.005781 + 76 O 1 3.375947 3.359195 -0.735142 0.016752 + 77 O 1 3.380391 3.369496 -0.749887 0.010896 + 78 O 1 3.373448 3.379554 -0.753002 -0.006106 + 79 O 1 3.382404 3.386579 -0.768983 -0.004176 + 80 O 1 3.385077 3.362493 -0.747570 0.022584 + 81 Co 2 6.734285 9.512764 0.752951 -2.778479 + 82 Co 2 6.731695 9.513488 0.754817 -2.781793 + 83 Co 2 6.730048 9.508644 0.761308 -2.778595 + 84 Co 2 6.738474 9.511605 0.749921 -2.773131 + 85 Co 2 6.742922 9.516676 0.740402 -2.773753 + 86 Co 2 6.747492 9.511563 0.740945 -2.764071 + 87 Co 2 6.737433 9.511322 0.751245 -2.773889 + 88 Co 2 6.731400 9.508791 0.759810 -2.777391 + 89 Co 2 6.739766 9.514687 0.745547 -2.774921 + 90 Co 2 6.744548 9.508940 0.746511 -2.764392 + 91 Co 2 6.741579 9.506826 0.751595 -2.765246 + 92 Co 2 6.735638 9.503912 0.760450 -2.768274 + 93 Co 2 6.735065 9.508238 0.756697 -2.773173 + 94 Co 2 6.722971 9.506299 0.770730 -2.783328 + 95 Co 2 6.733075 9.509946 0.756979 -2.776872 + 96 Co 2 6.730111 9.512350 0.757539 -2.782239 + 97 O 1 3.370525 3.388923 -0.759447 -0.018398 + 98 O 1 3.378147 3.383525 -0.761673 -0.005378 + 99 O 1 3.382891 3.376017 -0.758907 0.006874 + 100 O 1 3.377689 3.376680 -0.754369 0.001008 + 101 O 1 3.382082 3.380025 -0.762107 0.002057 + 102 O 1 3.378310 3.383588 -0.761898 -0.005278 + 103 O 1 3.389104 3.357568 -0.746672 0.031535 + 104 O 1 3.368430 3.384732 -0.753162 -0.016302 + 105 O 1 3.378984 3.368212 -0.747196 0.010772 + 106 O 1 3.382318 3.363043 -0.745361 0.019275 + 107 O 1 3.356678 3.397149 -0.753828 -0.040471 + 108 O 1 3.372939 3.385396 -0.758335 -0.012457 + 109 O 1 3.374833 3.383175 -0.758008 -0.008342 + 110 O 1 3.381229 3.378475 -0.759705 0.002754 + 111 O 1 3.379381 3.381986 -0.761368 -0.002605 + 112 O 1 3.387733 3.387746 -0.775478 -0.000013 + 113 Co 3 9.513049 6.704139 0.782812 2.808910 + 114 Co 3 9.507004 6.691570 0.801427 2.815434 + 115 Co 3 9.513733 6.716081 0.770186 2.797653 + 116 Co 3 9.513447 6.714268 0.772285 2.799179 + 117 Co 3 9.514779 6.707137 0.778084 2.807642 + 118 Co 3 9.510120 6.707689 0.782192 2.802431 + 119 Co 3 9.522388 6.709379 0.768233 2.813009 + 120 Co 3 9.509416 6.706115 0.784469 2.803301 + 121 Co 3 9.514883 6.718585 0.766532 2.796298 + 122 Co 3 9.511954 6.715668 0.772378 2.796285 + 123 Co 3 9.511096 6.722426 0.766478 2.788670 + 124 Co 3 9.507733 6.707191 0.785077 2.800542 + 125 Co 3 9.520343 6.732776 0.746881 2.787568 + 126 Co 3 9.515320 6.709287 0.775393 2.806033 + 127 Co 3 9.514652 6.704105 0.781243 2.810548 + 128 Co 3 9.516588 6.727527 0.755885 2.789062 + 129 O 1 3.300046 3.204657 -0.504703 0.095389 + 130 O 1 3.299647 3.204330 -0.503977 0.095316 + 131 O 1 3.307040 3.231959 -0.538999 0.075082 + 132 O 1 3.294322 3.213420 -0.507743 0.080902 + 133 O 1 3.297185 3.212224 -0.509409 0.084961 + 134 O 1 3.289703 3.216803 -0.506505 0.072900 + 135 O 1 3.312748 3.222915 -0.535663 0.089833 + 136 O 1 3.282297 3.217831 -0.500128 0.064466 + 137 O 1 3.312135 3.233351 -0.545486 0.078784 + 138 O 1 3.281644 3.217375 -0.499020 0.064269 + 139 O 1 3.285700 3.210527 -0.496227 0.075172 + 140 O 1 3.306017 3.227097 -0.533114 0.078920 + 141 O 1 3.288370 3.214926 -0.503296 0.073444 + 142 O 1 3.290208 3.215077 -0.505285 0.075131 + 143 O 1 3.296389 3.221607 -0.517996 0.074783 + 144 O 1 3.297115 3.217021 -0.514136 0.080094 + 145 H 4 0.435245 0.438389 0.126366 -0.003144 + 146 H 4 0.433280 0.435543 0.131177 -0.002263 + 147 H 4 0.425378 0.432204 0.142418 -0.006825 + 148 H 4 0.412819 0.423392 0.163789 -0.010574 + 149 H 4 0.432264 0.440205 0.127531 -0.007941 + 150 H 4 0.430652 0.434104 0.135244 -0.003452 + 151 H 4 0.435821 0.439786 0.124392 -0.003965 + 152 H 4 0.435803 0.444232 0.119965 -0.008428 + 153 H 4 0.429303 0.433943 0.136755 -0.004640 + 154 H 4 0.442053 0.448909 0.109038 -0.006857 + 155 H 4 0.425933 0.433827 0.140239 -0.007894 + 156 H 4 0.436238 0.441273 0.122489 -0.005035 + 157 H 4 0.428263 0.436727 0.135010 -0.008464 + 158 H 4 0.424562 0.429864 0.145574 -0.005303 + 159 H 4 0.433101 0.441012 0.125887 -0.007911 + 160 H 4 0.429508 0.432216 0.138276 -0.002708 + 161 H 4 0.429923 0.426529 0.143547 0.003394 + 162 H 4 0.429927 0.421890 0.148183 0.008037 + 163 H 4 0.432167 0.428066 0.139767 0.004102 + 164 H 4 0.439887 0.435834 0.124278 0.004053 + 165 H 4 0.436955 0.431872 0.131173 0.005083 + 166 H 4 0.444818 0.439871 0.115310 0.004947 + 167 H 4 0.417385 0.412766 0.169849 0.004618 + 168 H 4 0.448741 0.439644 0.111615 0.009098 + 169 H 4 0.434221 0.424701 0.141077 0.009520 + 170 H 4 0.445788 0.435438 0.118774 0.010351 + 171 H 4 0.440858 0.433568 0.125574 0.007290 + 172 H 4 0.430234 0.425114 0.144653 0.005120 + 173 H 4 0.431935 0.425727 0.142338 0.006208 + 174 H 4 0.463124 0.456163 0.080713 0.006961 + 175 H 4 0.431555 0.424693 0.143752 0.006862 + 176 H 4 0.432328 0.427010 0.140662 0.005319 + 177 O 1 3.123698 3.122733 -0.246431 0.000964 + 178 H 4 0.447274 0.447231 0.105495 0.000042 + 179 H 4 0.440183 0.438836 0.120981 0.001347 + 180 O 1 3.151055 3.151114 -0.302169 -0.000059 + 181 H 4 0.426321 0.426323 0.147356 -0.000003 + 182 H 4 0.426826 0.426931 0.146243 -0.000105 + 183 O 1 3.143953 3.142063 -0.286016 0.001890 + 184 H 4 0.430465 0.430361 0.139174 0.000104 + 185 H 4 0.421580 0.419449 0.158970 0.002131 + 186 O 1 3.133914 3.133834 -0.267749 0.000080 + 187 H 4 0.433567 0.433434 0.133000 0.000133 + 188 H 4 0.429958 0.429920 0.140122 0.000039 + 189 O 1 3.141639 3.141639 -0.283278 -0.000000 + 190 H 4 0.427914 0.427914 0.144173 -0.000000 + 191 H 4 0.432810 0.432810 0.134379 0.000000 + 192 O 1 3.142337 3.142337 -0.284674 0.000000 + 193 H 4 0.422130 0.422130 0.155740 -0.000000 + 194 H 4 0.411940 0.411940 0.176121 -0.000000 + 195 O 1 3.145412 3.145412 -0.290825 -0.000000 + 196 H 4 0.420311 0.420311 0.159378 -0.000000 + 197 H 4 0.424397 0.424397 0.151206 -0.000000 + 198 O 1 3.133948 3.133663 -0.267611 0.000284 + 199 H 4 0.438132 0.438104 0.123764 0.000028 + 200 H 4 0.444990 0.444954 0.110055 0.000036 + 201 O 1 3.182756 3.182769 -0.365525 -0.000013 + 202 H 4 0.415327 0.415332 0.169341 -0.000005 + 203 H 4 0.433897 0.433898 0.132205 -0.000001 + 204 O 1 3.149629 3.149619 -0.299248 0.000009 + 205 H 4 0.428028 0.428005 0.143966 0.000023 + 206 H 4 0.412037 0.412037 0.175926 -0.000000 + 207 O 1 3.143890 3.143891 -0.287781 -0.000001 + 208 H 4 0.437996 0.437996 0.124009 -0.000000 + 209 H 4 0.427245 0.427245 0.145509 -0.000000 + 210 O 1 3.141611 3.141611 -0.283222 0.000000 + 211 H 4 0.423305 0.423305 0.153390 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H 4 0.424274 0.424274 0.151452 -0.000000 + 234 O 1 3.145740 3.145740 -0.291480 0.000000 + 235 H 4 0.411662 0.411662 0.176675 -0.000000 + 236 H 4 0.427115 0.427115 0.145771 -0.000000 + 237 O 1 3.148695 3.148654 -0.297349 0.000041 + 238 H 4 0.426729 0.426723 0.146548 0.000006 + 239 H 4 0.422260 0.422239 0.155502 0.000021 + 240 O 1 3.144095 3.144284 -0.288379 -0.000189 + 241 H 4 0.413899 0.414061 0.172039 -0.000162 + 242 H 4 0.439316 0.439486 0.121198 -0.000170 + 243 O 1 3.150997 3.148701 -0.299697 0.002296 + 244 H 4 0.439276 0.438147 0.122577 0.001128 + 245 H 4 0.421685 0.421674 0.156641 0.000011 + 246 O 1 3.169610 3.169610 -0.339220 0.000000 + 247 H 4 0.427285 0.427285 0.145431 -0.000000 + 248 H 4 0.417459 0.417459 0.165082 -0.000000 + 249 O 1 3.141916 3.141916 -0.283831 0.000000 + 250 H 4 0.443858 0.443858 0.112284 -0.000000 + 251 H 4 0.425108 0.425108 0.149783 0.000000 + 252 O 1 3.164580 3.164580 -0.329160 0.000000 + 253 H 4 0.413506 0.413506 0.172988 -0.000000 + 254 H 4 0.418918 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-0.00833996 -0.00123594 + 520 4 H 0.00880474 -0.00720952 0.01067652 + 521 4 H -0.00662106 0.00767143 -0.00107027 + 522 1 O 0.03996048 -0.03425057 0.00431254 + 523 4 H -0.00578350 0.02262082 -0.00489967 + 524 4 H -0.03249238 0.01138818 -0.00200858 + 525 1 O 0.00680627 -0.00038290 -0.02505189 + 526 4 H 0.00422622 0.01275712 0.03183041 + 527 4 H 0.00904596 -0.01218809 -0.00062652 + 528 1 O -0.01641489 -0.00570855 -0.03762291 + 529 4 H 0.00467209 0.00545848 0.02992070 + 530 4 H 0.01377065 -0.00164689 0.00263244 + 531 1 O 0.00334115 0.01102325 -0.00417216 + 532 4 H 0.00722896 -0.01918289 0.00538395 + 533 4 H -0.00298909 -0.00432268 0.00907010 + SUM OF ATOMIC FORCES 0.00195939 -0.00617853 -0.00299416 0.00713991 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 15 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 419.36 408.98 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606322018E+05 -0.126606687859E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.7 0.00474843 -12558.1025307778 -1.26E+04 + 2 OT LS 0.32E+00 3.8 -12581.9264048814 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00297174 -12627.5152076821 -6.94E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.30E+00 3.7 -12647.1011908233 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.30E+00 7.3 0.00247720 -12647.2635153227 -1.97E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.18E+00 3.8 -12652.1514682037 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.18E+00 7.3 0.00173043 -12655.0068291844 -7.74E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.12E+00 3.8 -12656.8038259987 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.12E+00 7.3 0.00130487 -12657.7609516894 -2.75E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.10E+00 3.7 -12658.9074368827 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.10E+00 7.3 0.00086572 -12658.9833401990 -1.22E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.13E+00 3.8 -12659.6221826969 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.13E+00 7.3 0.00074912 -12659.6619058667 -6.79E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.63E-01 3.7 -12659.6035391414 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.63E-01 7.3 0.00060970 -12659.9031545110 -2.41E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.88E-01 3.8 -12660.1106875369 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.88E-01 7.3 0.00054315 -12660.1282030101 -2.25E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.90E-01 3.8 -12660.3177203891 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.90E-01 7.3 0.00036764 -12660.3177102616 -1.90E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.91E-01 3.7 -12660.4040612031 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.91E-01 7.3 0.00038811 -12660.4040597187 -8.63E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.67E-01 3.8 -12660.4667348474 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.67E-01 7.3 0.00025199 -12660.4756311967 -7.16E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.10E+00 3.7 -12660.5168366959 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.10E+00 7.3 0.00020427 -12660.5228892929 -4.73E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.10E+00 3.7 -12660.5538610707 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.10E+00 7.3 0.00019369 -12660.5538632782 -3.10E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.65E-01 3.8 -12660.5650044256 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.65E-01 7.3 0.00014950 -12660.5711996042 -1.73E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.11E+00 3.7 -12660.5857872871 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.11E+00 7.3 0.00011646 -12660.5888020790 -1.76E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.98E-01 3.7 -12660.5982217779 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.98E-01 7.3 0.00010404 -12660.5983502247 -9.55E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.87E-01 3.7 -12660.6049871082 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.87E-01 7.3 0.00009897 -12660.6051022173 -6.75E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.71E-01 3.7 -12660.6097800334 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.71E-01 7.3 0.00006691 -12660.6100497091 -4.95E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.13E+00 3.7 -12660.6133724372 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.13E+00 7.3 0.00005562 -12660.6143157451 -4.27E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.88E-01 3.7 -12660.6157155090 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.88E-01 7.3 0.00005568 -12660.6162476150 -1.93E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.81E-01 3.7 -12660.6180260845 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.81E-01 7.3 0.00004418 -12660.6180383534 -1.79E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.94E-01 3.8 -12660.6193232613 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.94E-01 7.3 0.00003391 -12660.6193487739 -1.31E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.11E+00 3.8 -12660.6202325370 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.11E+00 7.3 0.00003060 -12660.6202514996 -9.03E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.72E-01 3.7 -12660.6206002171 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.72E-01 7.3 0.00002837 -12660.6207329545 -4.81E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.11E+00 3.7 -12660.6212819101 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000466029733 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.52257362937780 + Hartree energy: 5808.46614709362439 + Exchange-correlation energy: -1762.53502292521193 + Dispersion energy: -1.38385370290719 + + DFT+U energy: -0.61198502255052 + + Total energy: -12660.62128191006923 + + outer SCF iter = 1 RMS gradient = 0.28E-04 energy = -12660.6212819101 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.5 0.00002204 -12660.6213469798 -6.14E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.11E+00 3.6 -12660.6216933345 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.11E+00 7.1 0.00002323 -12660.6217159483 -3.69E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.89E-01 3.6 -12660.6220451421 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.89E-01 7.1 0.00002052 -12660.6220584207 -3.42E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.66E-01 3.6 -12660.6222332460 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.66E-01 7.2 0.00001343 -12660.6222569877 -1.99E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.66E-01 3.6 -12660.6223420580 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.66E-01 7.1 0.00000967 -12660.6223420580 -8.51E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.72E-01 3.6 -12660.6223897087 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.72E-01 7.1 0.00000725 -12660.6223900197 -4.80E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.71E-01 3.6 -12660.6224165438 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.71E-01 7.1 0.00000536 -12660.6224165517 -2.65E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.77E-01 3.6 -12660.6224323418 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.77E-01 7.1 0.00000450 -12660.6224324653 -1.59E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.73E-01 3.6 -12660.6224429937 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.73E-01 7.1 0.00000338 -12660.6224430295 -1.06E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.67E-01 3.6 -12660.6224484875 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.67E-01 7.1 0.00000253 -12660.6224485284 -5.50E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.74E-01 3.6 -12660.6224518714 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.74E-01 7.1 0.00000193 -12660.6224518955 -3.37E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.66E-01 3.6 -12660.6224536170 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.66E-01 7.1 0.00000128 -12660.6224536406 -1.75E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.64E-01 3.6 -12660.6224543878 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.64E-01 7.1 0.00000088 -12660.6224543886 -7.48E-07 + + *** SCF run converged in 25 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000466029733 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.45796936271108 + Hartree energy: 5808.52307067343645 + Exchange-correlation energy: -1762.52685175827901 + Dispersion energy: -1.38385370290719 + + DFT+U energy: -0.61364798117331 + + Total energy: -12660.62245438860919 + + outer SCF iter = 2 RMS gradient = 0.88E-06 energy = -12660.6224543886 + outer SCF loop converged in 2 iterations or 75 steps + + + Integrated absolute spin density : 180.0888371562 + Ideal and single determinant S**2 : 0.000000 94.569614 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.203251 3.295479 -0.498730 -0.092227 + 2 O 1 3.233577 3.308374 -0.541951 -0.074797 + 3 O 1 3.199370 3.266370 -0.465740 -0.067000 + 4 O 1 3.209309 3.282468 -0.491777 -0.073160 + 5 O 1 3.200997 3.274970 -0.475967 -0.073973 + 6 O 1 3.187519 3.294333 -0.481852 -0.106814 + 7 O 1 3.213145 3.304135 -0.517280 -0.090990 + 8 O 1 3.225995 3.293367 -0.519362 -0.067372 + 9 O 1 3.251150 3.308850 -0.560000 -0.057700 + 10 O 1 3.241931 3.321198 -0.563129 -0.079267 + 11 O 1 3.219338 3.299663 -0.519001 -0.080326 + 12 O 1 3.248697 3.302512 -0.551209 -0.053814 + 13 O 1 3.233837 3.299319 -0.533156 -0.065482 + 14 O 1 3.219284 3.298270 -0.517554 -0.078986 + 15 O 1 3.219218 3.284418 -0.503636 -0.065200 + 16 O 1 3.277223 3.333021 -0.610244 -0.055798 + 17 Co 2 6.716078 9.519141 0.764781 -2.803063 + 18 Co 2 6.713866 9.512279 0.773856 -2.798413 + 19 Co 2 6.703051 9.505828 0.791121 -2.802776 + 20 Co 2 6.714742 9.515807 0.769451 -2.801065 + 21 Co 2 6.712013 9.511213 0.776774 -2.799200 + 22 Co 2 6.725931 9.528907 0.745162 -2.802976 + 23 Co 2 6.717002 9.523761 0.759237 -2.806758 + 24 Co 2 6.712670 9.512864 0.774466 -2.800193 + 25 Co 2 6.717192 9.522691 0.760116 -2.805499 + 26 Co 2 6.700507 9.503876 0.795618 -2.803369 + 27 Co 2 6.690456 9.501186 0.808358 -2.810731 + 28 Co 2 6.724992 9.519150 0.755858 -2.794157 + 29 Co 2 6.724578 9.522299 0.753122 -2.797721 + 30 Co 2 6.708384 9.514102 0.777514 -2.805719 + 31 Co 2 6.679720 9.494922 0.825358 -2.815202 + 32 Co 2 6.716984 9.514993 0.768023 -2.798010 + 33 O 1 3.380019 3.369546 -0.749565 0.010473 + 34 O 1 3.393854 3.374142 -0.767996 0.019712 + 35 O 1 3.367971 3.382223 -0.750194 -0.014252 + 36 O 1 3.374124 3.391241 -0.765365 -0.017117 + 37 O 1 3.372606 3.357189 -0.729794 0.015417 + 38 O 1 3.383082 3.374363 -0.757445 0.008718 + 39 O 1 3.375258 3.382195 -0.757453 -0.006937 + 40 O 1 3.369624 3.387782 -0.757406 -0.018158 + 41 O 1 3.360354 3.391294 -0.751648 -0.030940 + 42 O 1 3.375312 3.375287 -0.750599 0.000025 + 43 O 1 3.376903 3.383481 -0.760384 -0.006578 + 44 O 1 3.383726 3.377124 -0.760850 0.006603 + 45 O 1 3.382557 3.382864 -0.765420 -0.000307 + 46 O 1 3.379516 3.383117 -0.762633 -0.003602 + 47 O 1 3.383578 3.383351 -0.766929 0.000228 + 48 O 1 3.367127 3.386569 -0.753696 -0.019442 + 49 Co 3 9.506535 6.727419 0.766046 2.779115 + 50 Co 3 9.507152 6.732330 0.760518 2.774823 + 51 Co 3 9.518648 6.739328 0.742024 2.779319 + 52 Co 3 9.511414 6.737141 0.751445 2.774273 + 53 Co 3 9.517496 6.739025 0.743479 2.778470 + 54 Co 3 9.519196 6.737411 0.743393 2.781785 + 55 Co 3 9.505286 6.726275 0.768440 2.779011 + 56 Co 3 9.510788 6.731949 0.757263 2.778839 + 57 Co 3 9.503498 6.733865 0.762637 2.769632 + 58 Co 3 9.506308 6.732996 0.760696 2.773313 + 59 Co 3 9.511763 6.738298 0.749940 2.773465 + 60 Co 3 9.518170 6.746978 0.734852 2.771192 + 61 Co 3 9.507849 6.725493 0.766659 2.782356 + 62 Co 3 9.512094 6.742850 0.745056 2.769244 + 63 Co 3 9.514799 6.740794 0.744408 2.774005 + 64 Co 3 9.507938 6.728568 0.763494 2.779370 + 65 O 1 3.378443 3.374404 -0.752847 0.004040 + 66 O 1 3.395655 3.367180 -0.762835 0.028475 + 67 O 1 3.388004 3.368376 -0.756380 0.019628 + 68 O 1 3.382921 3.382943 -0.765864 -0.000022 + 69 O 1 3.380118 3.378305 -0.758423 0.001813 + 70 O 1 3.381103 3.372804 -0.753907 0.008299 + 71 O 1 3.377199 3.375148 -0.752347 0.002051 + 72 O 1 3.365283 3.390432 -0.755714 -0.025149 + 73 O 1 3.372364 3.391256 -0.763620 -0.018892 + 74 O 1 3.373521 3.383118 -0.756640 -0.009597 + 75 O 1 3.381149 3.380667 -0.761816 0.000482 + 76 O 1 3.370085 3.383052 -0.753137 -0.012966 + 77 O 1 3.380496 3.368558 -0.749054 0.011937 + 78 O 1 3.378307 3.376192 -0.754499 0.002116 + 79 O 1 3.378414 3.369675 -0.748090 0.008739 + 80 O 1 3.393249 3.367583 -0.760832 0.025666 + 81 Co 2 6.721992 9.504629 0.773379 -2.782637 + 82 Co 2 6.720634 9.506697 0.772669 -2.786063 + 83 Co 2 6.741808 9.515658 0.742534 -2.773850 + 84 Co 2 6.726365 9.504796 0.768839 -2.778431 + 85 Co 2 6.723732 9.506109 0.770159 -2.782377 + 86 Co 2 6.731909 9.511068 0.757023 -2.779158 + 87 Co 2 6.725143 9.507936 0.766921 -2.782794 + 88 Co 2 6.734003 9.515325 0.750672 -2.781322 + 89 Co 2 6.726150 9.509509 0.764341 -2.783359 + 90 Co 2 6.742368 9.508480 0.749152 -2.766112 + 91 Co 2 6.733882 9.510737 0.755381 -2.776856 + 92 Co 2 6.729014 9.508020 0.762966 -2.779006 + 93 Co 2 6.741663 9.510424 0.747913 -2.768761 + 94 Co 2 6.724617 9.509081 0.766302 -2.784464 + 95 Co 2 6.747876 9.518537 0.733588 -2.770661 + 96 Co 2 6.731063 9.508704 0.760233 -2.777641 + 97 O 1 3.370907 3.389479 -0.760386 -0.018571 + 98 O 1 3.382193 3.378661 -0.760854 0.003532 + 99 O 1 3.388321 3.373081 -0.761402 0.015239 + 100 O 1 3.373679 3.378562 -0.752240 -0.004883 + 101 O 1 3.377998 3.374991 -0.752990 0.003007 + 102 O 1 3.379750 3.392111 -0.771861 -0.012361 + 103 O 1 3.376085 3.389466 -0.765551 -0.013381 + 104 O 1 3.392747 3.373497 -0.766244 0.019250 + 105 O 1 3.388510 3.373813 -0.762324 0.014697 + 106 O 1 3.391436 3.374378 -0.765814 0.017058 + 107 O 1 3.374451 3.377942 -0.752392 -0.003491 + 108 O 1 3.398227 3.367991 -0.766218 0.030237 + 109 O 1 3.372654 3.380024 -0.752678 -0.007371 + 110 O 1 3.393076 3.368256 -0.761332 0.024820 + 111 O 1 3.375573 3.378302 -0.753874 -0.002729 + 112 O 1 3.363498 3.393244 -0.756742 -0.029746 + 113 Co 3 9.511223 6.712781 0.775996 2.798443 + 114 Co 3 9.506500 6.696379 0.797121 2.810120 + 115 Co 3 9.506252 6.684831 0.808917 2.821421 + 116 Co 3 9.510858 6.706325 0.782817 2.804533 + 117 Co 3 9.507283 6.686467 0.806250 2.820816 + 118 Co 3 9.515006 6.734281 0.750713 2.780725 + 119 Co 3 9.517752 6.720940 0.761308 2.796812 + 120 Co 3 9.517954 6.716962 0.765084 2.800991 + 121 Co 3 9.535684 6.752171 0.712145 2.783513 + 122 Co 3 9.501669 6.699870 0.798461 2.801799 + 123 Co 3 9.508427 6.708757 0.782817 2.799670 + 124 Co 3 9.502245 6.699488 0.798267 2.802757 + 125 Co 3 9.518068 6.722263 0.759669 2.795805 + 126 Co 3 9.509698 6.715062 0.775240 2.794636 + 127 Co 3 9.515516 6.717392 0.767092 2.798123 + 128 Co 3 9.520291 6.727859 0.751850 2.792433 + 129 O 1 3.277231 3.191256 -0.468486 0.085975 + 130 O 1 3.291578 3.208993 -0.500571 0.082585 + 131 O 1 3.318322 3.255796 -0.574118 0.062527 + 132 O 1 3.274938 3.203996 -0.478934 0.070942 + 133 O 1 3.306355 3.225734 -0.532089 0.080621 + 134 O 1 3.295469 3.221786 -0.517256 0.073683 + 135 O 1 3.310297 3.228901 -0.539198 0.081397 + 136 O 1 3.274581 3.233835 -0.508416 0.040746 + 137 O 1 3.285507 3.208269 -0.493776 0.077238 + 138 O 1 3.305819 3.245537 -0.551356 0.060283 + 139 O 1 3.281953 3.171930 -0.453883 0.110023 + 140 O 1 3.307363 3.203807 -0.511169 0.103556 + 141 O 1 3.299434 3.224250 -0.523684 0.075183 + 142 O 1 3.292031 3.220630 -0.512660 0.071401 + 143 O 1 3.293294 3.211263 -0.504557 0.082031 + 144 O 1 3.297867 3.216627 -0.514494 0.081240 + 145 H 4 0.431398 0.435656 0.132946 -0.004258 + 146 H 4 0.423703 0.430534 0.145763 -0.006830 + 147 H 4 0.451653 0.457214 0.091133 -0.005562 + 148 H 4 0.437396 0.445242 0.117362 -0.007846 + 149 H 4 0.439967 0.449538 0.110495 -0.009571 + 150 H 4 0.430513 0.434577 0.134910 -0.004064 + 151 H 4 0.429862 0.437352 0.132786 -0.007491 + 152 H 4 0.432713 0.438001 0.129287 -0.005288 + 153 H 4 0.431256 0.436875 0.131869 -0.005619 + 154 H 4 0.410841 0.416925 0.172234 -0.006084 + 155 H 4 0.434252 0.437812 0.127935 -0.003560 + 156 H 4 0.439255 0.447308 0.113436 -0.008053 + 157 H 4 0.427935 0.437179 0.134885 -0.009244 + 158 H 4 0.426358 0.433084 0.140558 -0.006726 + 159 H 4 0.431505 0.439803 0.128692 -0.008298 + 160 H 4 0.423981 0.428153 0.147867 -0.004172 + 161 H 4 0.441535 0.438978 0.119487 0.002558 + 162 H 4 0.425110 0.421380 0.153509 0.003730 + 163 H 4 0.422622 0.417817 0.159561 0.004804 + 164 H 4 0.444408 0.435793 0.119798 0.008615 + 165 H 4 0.432499 0.426064 0.141437 0.006435 + 166 H 4 0.435362 0.430625 0.134013 0.004736 + 167 H 4 0.420362 0.414465 0.165173 0.005897 + 168 H 4 0.428872 0.421266 0.149862 0.007606 + 169 H 4 0.446694 0.438245 0.115061 0.008448 + 170 H 4 0.431448 0.421524 0.147028 0.009924 + 171 H 4 0.432839 0.428185 0.138976 0.004653 + 172 H 4 0.415261 0.406537 0.178202 0.008725 + 173 H 4 0.428932 0.424672 0.146396 0.004260 + 174 H 4 0.448185 0.442806 0.109009 0.005378 + 175 H 4 0.441152 0.432347 0.126501 0.008805 + 176 H 4 0.440683 0.434126 0.125191 0.006557 + 177 O 1 3.160756 3.158911 -0.319667 0.001846 + 178 H 4 0.415397 0.415341 0.169262 0.000056 + 179 H 4 0.428425 0.426833 0.144742 0.001592 + 180 O 1 3.158130 3.158205 -0.316336 -0.000075 + 181 H 4 0.426786 0.426787 0.146427 -0.000000 + 182 H 4 0.424154 0.424235 0.151611 -0.000081 + 183 O 1 3.168908 3.167070 -0.335978 0.001839 + 184 H 4 0.434106 0.433986 0.131908 0.000121 + 185 H 4 0.416450 0.414714 0.168837 0.001736 + 186 O 1 3.167395 3.167344 -0.334739 0.000050 + 187 H 4 0.420081 0.419945 0.159973 0.000136 + 188 H 4 0.412572 0.412548 0.174880 0.000024 + 189 O 1 3.152916 3.152916 -0.305831 -0.000000 + 190 H 4 0.420996 0.420996 0.158007 -0.000000 + 191 H 4 0.420923 0.420923 0.158154 -0.000000 + 192 O 1 3.144155 3.144155 -0.288311 0.000000 + 193 H 4 0.419660 0.419660 0.160681 -0.000000 + 194 H 4 0.430402 0.430402 0.139197 -0.000000 + 195 O 1 3.149341 3.149341 -0.298681 -0.000000 + 196 H 4 0.428506 0.428507 0.142987 -0.000001 + 197 H 4 0.439276 0.439276 0.121448 -0.000000 + 198 O 1 3.131833 3.131513 -0.263345 0.000320 + 199 H 4 0.432974 0.432952 0.134074 0.000022 + 200 H 4 0.428072 0.428054 0.143874 0.000019 + 201 O 1 3.125000 3.125010 -0.250010 -0.000009 + 202 H 4 0.433413 0.433416 0.133171 -0.000003 + 203 H 4 0.434040 0.434041 0.131919 -0.000002 + 204 O 1 3.157574 3.157574 -0.315147 0.000000 + 205 H 4 0.441898 0.441897 0.116205 0.000001 + 206 H 4 0.408168 0.408168 0.183665 -0.000000 + 207 O 1 3.153327 3.153327 -0.306654 0.000001 + 208 H 4 0.426764 0.426765 0.146471 -0.000001 + 209 H 4 0.438530 0.438531 0.122939 -0.000001 + 210 O 1 3.140094 3.140094 -0.280187 0.000000 + 211 H 4 0.432550 0.432550 0.134899 -0.000000 + 212 H 4 0.425892 0.425892 0.148215 -0.000000 + 213 O 1 3.146001 3.147947 -0.293948 -0.001946 + 214 H 4 0.424715 0.426351 0.148935 -0.001636 + 215 H 4 0.428416 0.428417 0.143167 -0.000001 + 216 O 1 3.125135 3.125135 -0.250269 0.000000 + 217 H 4 0.435674 0.435674 0.128652 -0.000000 + 218 H 4 0.425512 0.425512 0.148975 0.000000 + 219 O 1 3.183080 3.182475 -0.365556 0.000605 + 220 H 4 0.426681 0.426702 0.146617 -0.000021 + 221 H 4 0.416364 0.416308 0.167328 0.000057 + 222 O 1 3.199190 3.199190 -0.398380 -0.000000 + 223 H 4 0.412593 0.412593 0.174815 0.000000 + 224 H 4 0.426833 0.426833 0.146334 -0.000000 + 225 O 1 3.150326 3.150326 -0.300651 0.000000 + 226 H 4 0.426309 0.426309 0.147382 -0.000000 + 227 H 4 0.425354 0.425354 0.149291 -0.000000 + 228 O 1 3.133568 3.133557 -0.267125 0.000011 + 229 H 4 0.425744 0.425736 0.148521 0.000008 + 230 H 4 0.430108 0.430107 0.139786 0.000001 + 231 O 1 3.152470 3.152470 -0.304940 -0.000000 + 232 H 4 0.436204 0.436204 0.127593 -0.000000 + 233 H 4 0.416231 0.416231 0.167538 -0.000000 + 234 O 1 3.137587 3.137587 -0.275175 0.000000 + 235 H 4 0.429508 0.429508 0.140983 -0.000000 + 236 H 4 0.430538 0.430538 0.138924 -0.000000 + 237 O 1 3.169061 3.169024 -0.338084 0.000037 + 238 H 4 0.414090 0.414084 0.171827 0.000006 + 239 H 4 0.424137 0.424116 0.151747 0.000021 + 240 O 1 3.144239 3.144650 -0.288889 -0.000412 + 241 H 4 0.421851 0.421949 0.156199 -0.000098 + 242 H 4 0.421621 0.421722 0.156657 -0.000101 + 243 O 1 3.119993 3.117778 -0.237771 0.002215 + 244 H 4 0.431057 0.429634 0.139309 0.001422 + 245 H 4 0.443604 0.443603 0.112793 0.000000 + 246 O 1 3.151452 3.151452 -0.302905 0.000000 + 247 H 4 0.438657 0.438657 0.122686 -0.000000 + 248 H 4 0.425062 0.425062 0.149877 -0.000000 + 249 O 1 3.143835 3.143835 -0.287671 -0.000000 + 250 H 4 0.424734 0.424734 0.150533 -0.000000 + 251 H 4 0.419375 0.419375 0.161250 -0.000000 + 252 O 1 3.187419 3.187419 -0.374838 0.000000 + 253 H 4 0.420219 0.420219 0.159561 -0.000000 + 254 H 4 0.425949 0.425949 0.148102 -0.000000 + 255 O 1 3.144681 3.144681 -0.289362 -0.000000 + 256 H 4 0.420355 0.420355 0.159289 0.000000 + 257 H 4 0.426050 0.426050 0.147900 0.000000 + 258 O 1 3.181726 3.181726 -0.363453 0.000000 + 259 H 4 0.418185 0.418185 0.163629 -0.000000 + 260 H 4 0.418168 0.418168 0.163665 -0.000000 + 261 O 1 3.149839 3.149839 -0.299678 -0.000000 + 262 H 4 0.435087 0.435087 0.129826 0.000000 + 263 H 4 0.436720 0.436720 0.126560 0.000000 + 264 O 1 3.139003 3.139003 -0.278005 -0.000000 + 265 H 4 0.424555 0.424555 0.150891 0.000000 + 266 H 4 0.423751 0.423751 0.152498 -0.000000 + 267 O 1 3.150068 3.150070 -0.300138 -0.000002 + 268 H 4 0.420658 0.420659 0.158683 -0.000001 + 269 H 4 0.424293 0.424296 0.151412 -0.000003 + 270 O 1 3.165806 3.165807 -0.331613 -0.000000 + 271 H 4 0.416014 0.416014 0.167972 -0.000000 + 272 H 4 0.414614 0.414614 0.170772 -0.000000 + 273 O 1 3.139085 3.139085 -0.278170 -0.000000 + 274 H 4 0.429663 0.429663 0.140675 0.000000 + 275 H 4 0.416135 0.416135 0.167731 0.000000 + 276 O 1 3.179052 3.179052 -0.358104 0.000001 + 277 H 4 0.417198 0.417195 0.165606 0.000003 + 278 H 4 0.405446 0.405446 0.189108 0.000000 + 279 O 1 3.140390 3.140390 -0.280780 0.000000 + 280 H 4 0.431033 0.431033 0.137935 -0.000000 + 281 H 4 0.435619 0.435619 0.128763 -0.000000 + 282 O 1 3.163783 3.163783 -0.327567 0.000000 + 283 H 4 0.423288 0.423288 0.153424 -0.000000 + 284 H 4 0.423342 0.423342 0.153316 -0.000000 + 285 O 1 3.137947 3.137947 -0.275893 0.000000 + 286 H 4 0.421981 0.421981 0.156038 0.000000 + 287 H 4 0.426258 0.426258 0.147485 0.000000 + 288 O 1 3.134973 3.134978 -0.269951 -0.000005 + 289 H 4 0.438946 0.438955 0.122099 -0.000010 + 290 H 4 0.431145 0.431146 0.137709 -0.000001 + 291 O 1 3.165693 3.165693 -0.331386 0.000000 + 292 H 4 0.420872 0.420872 0.158255 0.000000 + 293 H 4 0.428404 0.428404 0.143192 0.000000 + 294 O 1 3.179451 3.179451 -0.358901 0.000000 + 295 H 4 0.424559 0.424559 0.150881 -0.000000 + 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-0.00667061 0.01759976 + 116 3 Co -0.00619776 -0.01523216 0.00773937 + 117 3 Co -0.00684906 0.00203054 0.01384496 + 118 3 Co 0.02701202 0.00619411 0.01365144 + 119 3 Co -0.00292481 -0.01773704 0.01272314 + 120 3 Co 0.03280722 -0.00415039 -0.00218872 + 121 3 Co -0.00552870 0.02746486 0.03801098 + 122 3 Co -0.00795081 -0.00298376 0.00762064 + 123 3 Co 0.01403222 0.01172872 0.01114052 + 124 3 Co -0.00439628 0.01401964 0.00123632 + 125 3 Co -0.00060770 -0.00629346 0.00532663 + 126 3 Co 0.00817101 -0.01138726 -0.00425365 + 127 3 Co 0.01045496 0.01286155 -0.00077379 + 128 3 Co -0.01699918 0.00046232 -0.02707743 + 129 1 O 0.00326197 0.02050553 0.02907731 + 130 1 O -0.00566704 -0.01324893 -0.02713703 + 131 1 O -0.01735695 0.01166537 -0.00856969 + 132 1 O -0.01894814 0.01015651 0.00808525 + 133 1 O 0.00719081 0.00326692 0.00594754 + 134 1 O 0.00839548 0.00132799 0.01326676 + 135 1 O 0.01403013 0.00511019 -0.01667717 + 136 1 O 0.01603562 -0.01187920 0.00732938 + 137 1 O -0.00743315 0.00004250 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-0.03693703 0.01584715 -0.04370472 + 520 4 H 0.03708595 -0.00991329 0.03407963 + 521 4 H -0.00228343 0.00144510 0.00361843 + 522 1 O -0.02262356 -0.00749371 -0.01187223 + 523 4 H 0.00675687 0.01213139 -0.00371964 + 524 4 H 0.01192472 -0.00889396 0.01058039 + 525 1 O 0.01194092 -0.00066763 0.06607071 + 526 4 H 0.00092120 -0.01643000 -0.02283610 + 527 4 H -0.01252067 0.00320790 -0.02543286 + 528 1 O 0.00179620 0.01400094 0.00743097 + 529 4 H -0.00137811 -0.00833608 -0.00153651 + 530 4 H -0.00120220 0.00151810 -0.00681127 + 531 1 O -0.01826641 0.00124277 0.00299215 + 532 4 H 0.00187875 -0.00607141 -0.01091367 + 533 4 H 0.01807604 -0.00490283 -0.00415861 + SUM OF ATOMIC FORCES -0.00330593 0.00297017 0.00114771 0.00459002 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 16 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 430.43 410.41 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606224548E+05 -0.126606656971E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.2 0.00448514 -12554.7610695510 -1.26E+04 + 2 OT LS 0.32E+00 3.8 -12576.2611357543 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00285408 -12620.5591428280 -6.58E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.41E+00 3.8 -12643.3026276691 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.41E+00 7.3 0.00284787 -12643.9526827626 -2.34E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.18E+00 3.7 -12638.1637699682 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.18E+00 7.3 0.00216868 -12650.8816072858 -6.93E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.14E+00 3.7 -12654.1242188954 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.14E+00 7.3 0.00150444 -12654.5459791895 -3.66E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.23E+00 3.8 -12657.6691804741 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.23E+00 7.3 0.00118007 -12657.9442006460 -3.40E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.12E+00 3.7 -12658.2113324817 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.12E+00 7.3 0.00094180 -12658.9456347754 -1.00E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.99E-01 3.8 -12659.5348849507 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.99E-01 7.4 0.00078060 -12659.5738066904 -6.28E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.70E-01 3.7 -12659.8273304606 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.70E-01 7.3 0.00048120 -12659.8778302652 -3.04E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.13E+00 3.7 -12660.0484146870 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.13E+00 7.3 0.00039978 -12660.0968566334 -2.19E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.13E+00 3.8 -12660.2485285251 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.13E+00 7.3 0.00037400 -12660.2485284054 -1.52E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.12E+00 3.8 -12660.3656448563 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.12E+00 7.3 0.00034169 -12660.3671047608 -1.19E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.99E-01 3.7 -12660.4457651896 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.99E-01 7.3 0.00030592 -12660.4491989281 -8.21E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.10E+00 3.7 -12660.5191515838 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.10E+00 7.3 0.00017048 -12660.5194089942 -7.02E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.18E+00 3.7 -12660.5504175596 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.18E+00 7.3 0.00013992 -12660.5571229624 -3.77E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.11E+00 3.8 -12660.5651711943 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.11E+00 7.3 0.00013981 -12660.5721274961 -1.50E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.96E-01 3.7 -12660.5852677559 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.96E-01 7.3 0.00010005 -12660.5854807534 -1.34E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.14E+00 3.7 -12660.5946487231 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.14E+00 7.3 0.00008859 -12660.5958126880 -1.03E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.11E+00 3.7 -12660.6012462658 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.11E+00 7.3 0.00006996 -12660.6019072968 -6.09E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.13E+00 3.7 -12660.6063232567 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.13E+00 7.3 0.00006283 -12660.6064428840 -4.54E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.92E-01 3.7 -12660.6085906450 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.92E-01 7.3 0.00005441 -12660.6090322283 -2.59E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.16E+00 3.8 -12660.6118110856 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.16E+00 7.3 0.00004160 -12660.6124435653 -3.41E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.17E+00 3.8 -12660.6145552686 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.17E+00 7.3 0.00003749 -12660.6145627741 -2.12E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.85E-01 3.7 -12660.6145255212 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.85E-01 7.3 0.00003258 -12660.6154142209 -8.51E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.11E+00 3.7 -12660.6162163997 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.11E+00 7.3 0.00002181 -12660.6162682613 -8.54E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.15E+00 3.7 -12660.6167452812 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000409396566 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6635.68275648468898 + Hartree energy: 5809.86179791476934 + Exchange-correlation energy: -1762.06288883928210 + Dispersion energy: -1.39144354491392 + + DFT+U energy: -0.62782574768842 + + Total energy: -12660.61674528115327 + + outer SCF iter = 1 RMS gradient = 0.22E-04 energy = -12660.6167452812 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.7 0.00002847 -12660.6167759006 -5.08E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.13E+00 3.6 -12660.6174078186 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.13E+00 7.1 0.00003188 -12660.6175043015 -7.28E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.85E-01 3.6 -12660.6179731478 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.85E-01 7.1 0.00002575 -12660.6181188631 -6.15E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.59E-01 3.6 -12660.6183417645 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.59E-01 7.1 0.00001339 -12660.6183965380 -2.78E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.63E-01 3.6 -12660.6184763176 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.63E-01 7.1 0.00000928 -12660.6184766361 -8.01E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.76E-01 3.6 -12660.6185220450 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.76E-01 7.1 0.00000715 -12660.6185235801 -4.69E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.80E-01 3.6 -12660.6185529082 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.80E-01 7.1 0.00000586 -12660.6185529852 -2.94E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.86E-01 3.6 -12660.6185739255 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.86E-01 7.1 0.00000506 -12660.6185740038 -2.10E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.72E-01 3.6 -12660.6185865756 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.72E-01 7.1 0.00000343 -12660.6185870877 -1.31E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.69E-01 3.6 -12660.6185928803 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.69E-01 7.1 0.00000265 -12660.6185928881 -5.80E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.81E-01 3.6 -12660.6185968859 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.81E-01 7.1 0.00000221 -12660.6185969817 -4.09E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.74E-01 3.6 -12660.6185995140 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.74E-01 7.1 0.00000160 -12660.6185995431 -2.56E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.65E-01 3.6 -12660.6186007126 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.65E-01 7.1 0.00000109 -12660.6186007326 -1.19E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.74E-01 3.6 -12660.6186013562 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.74E-01 7.1 0.00000086 -12660.6186013661 -6.33E-07 + + *** SCF run converged in 27 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000409396566 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6635.58460010656017 + Hartree energy: 5809.94147914212772 + Exchange-correlation energy: -1762.04571081894187 + Dispersion energy: -1.39144354491392 + + DFT+U energy: -0.62838470218244 + + Total energy: -12660.61860136607720 + + outer SCF iter = 2 RMS gradient = 0.86E-06 energy = -12660.6186013661 + outer SCF loop converged in 2 iterations or 77 steps + + + Integrated absolute spin density : 179.9865345460 + Ideal and single determinant S**2 : 0.000000 94.548546 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.222301 3.303996 -0.526296 -0.081695 + 2 O 1 3.203886 3.312631 -0.516517 -0.108744 + 3 O 1 3.222905 3.304391 -0.527297 -0.081486 + 4 O 1 3.242586 3.313016 -0.555602 -0.070429 + 5 O 1 3.210395 3.288637 -0.499032 -0.078242 + 6 O 1 3.219952 3.309155 -0.529107 -0.089203 + 7 O 1 3.197863 3.279066 -0.476929 -0.081203 + 8 O 1 3.233480 3.313581 -0.547061 -0.080101 + 9 O 1 3.244428 3.302374 -0.546802 -0.057946 + 10 O 1 3.200418 3.226203 -0.426621 -0.025785 + 11 O 1 3.222867 3.297461 -0.520328 -0.074594 + 12 O 1 3.216930 3.287491 -0.504421 -0.070561 + 13 O 1 3.219143 3.284304 -0.503447 -0.065161 + 14 O 1 3.242936 3.315397 -0.558333 -0.072461 + 15 O 1 3.211201 3.284755 -0.495956 -0.073554 + 16 O 1 3.255156 3.313668 -0.568824 -0.058512 + 17 Co 2 6.707547 9.510966 0.781487 -2.803419 + 18 Co 2 6.714630 9.518004 0.767365 -2.803374 + 19 Co 2 6.706919 9.511339 0.781742 -2.804420 + 20 Co 2 6.725889 9.519571 0.754539 -2.793682 + 21 Co 2 6.713925 9.513634 0.772441 -2.799708 + 22 Co 2 6.714345 9.518061 0.767594 -2.803715 + 23 Co 2 6.705764 9.524726 0.769510 -2.818962 + 24 Co 2 6.719702 9.513575 0.766723 -2.793873 + 25 Co 2 6.719613 9.523005 0.757381 -2.803392 + 26 Co 2 6.694861 9.506345 0.798794 -2.811483 + 27 Co 2 6.710136 9.519787 0.770077 -2.809650 + 28 Co 2 6.722102 9.516041 0.761857 -2.793938 + 29 Co 2 6.696476 9.502824 0.800700 -2.806348 + 30 Co 2 6.730722 9.521050 0.748228 -2.790328 + 31 Co 2 6.692080 9.507949 0.799971 -2.815869 + 32 Co 2 6.692671 9.503480 0.803849 -2.810809 + 33 O 1 3.377448 3.382870 -0.760318 -0.005422 + 34 O 1 3.384431 3.382578 -0.767009 0.001852 + 35 O 1 3.378565 3.379417 -0.757982 -0.000852 + 36 O 1 3.385482 3.395601 -0.781083 -0.010119 + 37 O 1 3.370691 3.382234 -0.752925 -0.011543 + 38 O 1 3.380128 3.377368 -0.757495 0.002760 + 39 O 1 3.383752 3.364258 -0.748010 0.019495 + 40 O 1 3.379565 3.386537 -0.766103 -0.006972 + 41 O 1 3.356034 3.379268 -0.735302 -0.023234 + 42 O 1 3.378337 3.382478 -0.760815 -0.004140 + 43 O 1 3.367906 3.382140 -0.750047 -0.014234 + 44 O 1 3.363150 3.389808 -0.752958 -0.026657 + 45 O 1 3.382606 3.381266 -0.763872 0.001340 + 46 O 1 3.374713 3.370385 -0.745098 0.004327 + 47 O 1 3.394800 3.378910 -0.773710 0.015890 + 48 O 1 3.388906 3.383182 -0.772088 0.005725 + 49 Co 3 9.508224 6.724600 0.767176 2.783625 + 50 Co 3 9.503943 6.723579 0.772478 2.780364 + 51 Co 3 9.517299 6.737190 0.745511 2.780108 + 52 Co 3 9.511308 6.743760 0.744932 2.767548 + 53 Co 3 9.505489 6.733066 0.761445 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WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -12660.618601775973730 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 O -0.00746012 0.01148370 0.04022365 + 2 1 O 0.00608281 0.01274769 0.03014090 + 3 1 O 0.00644315 -0.01033703 0.01960838 + 4 1 O -0.01117501 0.02270170 0.02322282 + 5 1 O -0.01597040 0.00763697 -0.02591786 + 6 1 O 0.00469626 -0.00409532 0.01948250 + 7 1 O -0.00840714 0.00571139 -0.00647428 + 8 1 O 0.00790195 0.00076486 0.01223229 + 9 1 O -0.00717471 0.01139599 -0.02224624 + 10 1 O 0.03751114 -0.00495854 0.03718141 + 11 1 O 0.00279824 0.00481491 -0.00870852 + 12 1 O -0.01405181 0.00009478 0.00516262 + 13 1 O 0.00988826 0.01080538 -0.00272969 + 14 1 O 0.00730318 -0.00076665 0.03786023 + 15 1 O -0.01818526 -0.00009226 0.01400703 + 16 1 O 0.00804000 0.01284792 0.00020875 + 17 2 Co 0.00736882 -0.00106538 0.00492483 + 18 2 Co 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-0.00549743 -0.01106573 -0.00727694 + 356 4 H -0.02228138 -0.00924920 0.04293879 + 357 1 O 0.02914784 0.01585341 0.00320189 + 358 4 H -0.01536635 -0.02229412 -0.00602898 + 359 4 H -0.00776537 0.00415572 0.00438162 + 360 1 O -0.00891332 -0.01366223 -0.00653053 + 361 4 H 0.00491303 0.00922015 0.00473196 + 362 4 H 0.01205094 -0.00078785 -0.00235407 + 363 1 O 0.02551256 -0.01588539 -0.01138633 + 364 4 H 0.00274852 0.00567729 -0.00211676 + 365 4 H -0.01596701 0.01284573 0.02449914 + 366 1 O 0.00368694 -0.01117306 0.04477167 + 367 4 H -0.02457002 0.00186368 -0.01685462 + 368 4 H 0.01672467 0.01091262 -0.02567413 + 369 1 O -0.04583377 -0.01416715 0.01119740 + 370 4 H 0.01989378 0.00639279 0.01056932 + 371 4 H 0.01216448 0.00528035 -0.02255802 + 372 1 O -0.00533393 -0.03055671 0.00138654 + 373 4 H -0.01308353 0.01119926 0.00557153 + 374 4 H 0.01876052 0.01528740 -0.00745026 + 375 1 O 0.00084576 0.00140452 -0.00676788 + 376 4 H 0.00842630 0.00537785 0.01540486 + 377 4 H -0.01506708 0.00647764 -0.01181997 + 378 1 O 0.01098309 0.00432205 0.00519663 + 379 4 H -0.01627558 -0.00079435 0.00080810 + 380 4 H 0.00235491 0.00432064 -0.00328320 + 381 1 O 0.00433280 -0.03119211 -0.03954050 + 382 4 H 0.00323316 0.00765599 -0.00292164 + 383 4 H -0.00525788 0.02292631 0.03768644 + 384 1 O 0.02179510 0.00617290 0.05441565 + 385 4 H -0.02582522 -0.01493903 -0.04088617 + 386 4 H 0.00320609 0.00858625 -0.00492134 + 387 1 O -0.02439190 -0.02102288 0.00999176 + 388 4 H 0.01197634 -0.00667470 0.00078264 + 389 4 H 0.00522114 0.01812007 -0.00530632 + 390 1 O 0.01738196 -0.02604963 -0.02738394 + 391 4 H -0.00771586 0.00575055 0.00035854 + 392 4 H -0.00256121 0.02254833 0.02818956 + 393 1 O 0.00898821 -0.00193594 -0.04320415 + 394 4 H 0.00278361 0.00219758 0.01601300 + 395 4 H -0.00746913 0.00064410 0.02860471 + 396 1 O 0.01585400 0.02545495 0.01790848 + 397 4 H -0.01154860 -0.03434418 -0.00798367 + 398 4 H 0.00720308 -0.00228085 -0.00492408 + 399 1 O 0.00453203 -0.00609627 -0.00916149 + 400 4 H -0.00526288 0.00895757 0.00121017 + 401 4 H -0.00028716 0.00433228 0.00676580 + 402 1 O 0.01087247 -0.02034290 0.00512576 + 403 4 H -0.01116884 0.01456191 -0.00885827 + 404 4 H 0.00509529 0.00687100 0.00066157 + 405 1 O 0.00105001 0.00896934 -0.02826145 + 406 4 H 0.00578211 -0.00322125 0.00716278 + 407 4 H -0.00587270 -0.00747495 0.02926802 + 408 1 O -0.00846371 -0.00925569 0.00288386 + 409 4 H 0.00509289 -0.00083759 0.00027442 + 410 4 H 0.00665787 0.00829192 -0.00396503 + 411 1 O -0.00779345 0.01213322 -0.03895301 + 412 4 H -0.01573807 0.00209383 0.02933416 + 413 4 H 0.01900389 -0.01432696 0.00635643 + 414 1 O 0.01583666 -0.01130647 0.03165104 + 415 4 H -0.00683099 0.02604291 -0.02545935 + 416 4 H -0.00825515 -0.01354779 -0.00192959 + 417 1 O -0.01614417 0.04915445 -0.02044358 + 418 4 H -0.00027436 -0.01652030 0.01862534 + 419 4 H 0.01148604 -0.03085546 -0.00639479 + 420 1 O 0.01810034 -0.00055694 0.00140938 + 421 4 H -0.01180596 -0.00722580 0.00430826 + 422 4 H -0.00524379 0.00443583 -0.00557405 + 423 1 O 0.01417598 0.00914165 -0.00190881 + 424 4 H -0.00528800 -0.02375155 0.01579326 + 425 4 H -0.00609856 0.00387087 -0.01228213 + 426 1 O -0.00700597 0.00437551 -0.02320656 + 427 4 H 0.00611128 0.00041455 0.01118659 + 428 4 H 0.00299015 -0.00435903 -0.00059041 + 429 1 O -0.01315290 0.01061389 -0.01454862 + 430 4 H 0.01005952 -0.02166029 0.02830919 + 431 4 H -0.00084098 0.01025039 -0.00519937 + 432 1 O -0.00183345 -0.01752610 0.05826923 + 433 4 H 0.00223730 -0.00203055 -0.01292436 + 434 4 H -0.00037762 0.02018062 -0.04571183 + 435 1 O 0.02574037 0.00172209 0.01789768 + 436 4 H -0.03071600 -0.00484935 -0.00713806 + 437 4 H 0.00802904 0.00828975 -0.00688265 + 438 1 O 0.01445480 -0.00149459 0.00019551 + 439 4 H -0.01483509 0.00462133 0.00577397 + 440 4 H -0.00372941 -0.01279706 -0.00567687 + 441 1 O 0.03023271 0.04039115 -0.00316932 + 442 4 H -0.02229554 -0.03801717 0.00764504 + 443 4 H -0.00802515 0.00057820 -0.00063202 + 444 1 O 0.00730617 -0.00713839 -0.02382162 + 445 4 H 0.00743033 -0.00483011 0.03004817 + 446 4 H -0.01129219 0.01922882 -0.01126064 + 447 1 O -0.01365231 0.02132721 0.02603341 + 448 4 H -0.01198843 -0.01350752 0.01895653 + 449 4 H 0.02216519 -0.00988293 -0.03967091 + 450 1 O -0.00175845 0.01578838 0.00072418 + 451 4 H 0.00960914 -0.00770518 0.00412291 + 452 4 H -0.00093519 -0.01129242 -0.01530941 + 453 1 O 0.00697537 0.01382213 -0.00515353 + 454 4 H -0.00817204 -0.00566701 -0.00547956 + 455 4 H -0.01349147 0.00199576 0.00916956 + 456 1 O 0.00173967 0.02327840 -0.00705964 + 457 4 H 0.00269230 -0.00902588 0.00279938 + 458 4 H -0.00144877 -0.00878050 0.00595823 + 459 1 O -0.02118862 -0.00924151 0.02165554 + 460 4 H 0.02279283 0.01306848 -0.02150483 + 461 4 H -0.00079975 0.00062360 -0.00190414 + 462 1 O -0.00600779 -0.00313522 0.00332220 + 463 4 H -0.00132071 0.00263241 -0.01145578 + 464 4 H 0.00520492 0.00339581 -0.00547575 + 465 1 O 0.00373088 -0.03222769 -0.00355685 + 466 4 H -0.00923292 0.03836799 0.01979565 + 467 4 H 0.00754571 -0.00335380 -0.01901087 + 468 1 O 0.03493993 -0.02076039 -0.01610184 + 469 4 H -0.02005515 0.02348768 -0.00034447 + 470 4 H -0.02089373 -0.00459443 0.02105115 + 471 1 O -0.02417147 0.00140833 0.01783648 + 472 4 H 0.01344732 -0.01570300 -0.00842079 + 473 4 H 0.00808840 0.01242536 -0.00099898 + 474 1 O -0.02934196 -0.02018520 0.00855468 + 475 4 H -0.00039672 0.00410190 -0.00423097 + 476 4 H 0.02099634 0.01376222 -0.00168990 + 477 1 O -0.00938692 0.00952539 -0.00380519 + 478 4 H 0.00235651 -0.00615341 -0.00544259 + 479 4 H 0.00063921 0.00232277 0.00428317 + 480 1 O 0.00448163 0.04740125 0.01774172 + 481 4 H -0.01002468 -0.00102630 -0.01410846 + 482 4 H -0.00175033 -0.03704410 -0.00869132 + 483 1 O 0.01368910 -0.00638787 0.00172356 + 484 4 H -0.01666208 -0.00282713 -0.00690551 + 485 4 H 0.00497073 0.01140704 0.00214549 + 486 1 O -0.01049577 0.01224597 0.02634530 + 487 4 H 0.01464222 -0.01116396 -0.02600275 + 488 4 H -0.00493712 -0.00239637 -0.00834117 + 489 1 O -0.00132467 0.02198211 0.00192037 + 490 4 H 0.01197778 0.00274110 0.01506765 + 491 4 H -0.00626131 -0.02128270 -0.01494174 + 492 1 O 0.02682082 0.01394368 -0.00556378 + 493 4 H -0.01121585 -0.01155687 0.01627195 + 494 4 H -0.01971583 -0.00227302 -0.00701156 + 495 1 O 0.00713355 -0.00760117 -0.01456739 + 496 4 H -0.00472321 0.00826923 0.01273075 + 497 4 H -0.00253629 0.00041633 -0.00668124 + 498 1 O 0.01633105 -0.00415685 -0.01004289 + 499 4 H 0.00533532 0.00238294 0.00477590 + 500 4 H -0.01741928 -0.00275648 0.00640051 + 501 1 O -0.00833974 -0.00317516 -0.04886141 + 502 4 H 0.01669376 0.00756009 0.03167570 + 503 4 H 0.00653586 -0.00395213 0.01003122 + 504 1 O -0.03589872 0.02469454 -0.01025638 + 505 4 H 0.04197323 -0.02634353 0.01218665 + 506 4 H 0.00185178 0.00359192 -0.00754407 + 507 1 O 0.01881448 0.03542414 0.02069848 + 508 4 H -0.01637498 -0.04037699 -0.00799591 + 509 4 H -0.00132647 0.00960270 -0.00870771 + 510 1 O -0.00916741 0.00466194 0.01420792 + 511 4 H -0.00478634 -0.00085994 0.00705032 + 512 4 H 0.00831358 -0.00309145 -0.01680875 + 513 1 O 0.00880770 0.01627394 0.02848715 + 514 4 H -0.00897365 -0.01487632 -0.01785953 + 515 4 H 0.00434603 -0.00588879 -0.01253535 + 516 1 O -0.00022717 -0.01886025 -0.01775528 + 517 4 H 0.00519749 0.02197172 0.01188601 + 518 4 H -0.00621404 -0.00846903 0.00595877 + 519 1 O 0.00412291 -0.02321720 0.01818588 + 520 4 H -0.00920205 0.00295522 -0.00933702 + 521 4 H 0.00149925 0.01761306 -0.00312684 + 522 1 O -0.00922295 0.00971604 0.00404938 + 523 4 H -0.00675783 0.00301376 -0.00535801 + 524 4 H 0.00763237 -0.01353034 0.00284343 + 525 1 O 0.02721704 -0.02098174 0.01881364 + 526 4 H 0.00105474 -0.00522987 0.00079797 + 527 4 H -0.02447101 0.01720541 -0.01870274 + 528 1 O -0.00752618 0.01184190 -0.00836664 + 529 4 H 0.00076434 -0.00363614 0.00370835 + 530 4 H 0.00140693 -0.01129296 0.00926728 + 531 1 O 0.01923053 -0.00136899 -0.00187906 + 532 4 H -0.00220886 -0.00565545 -0.00643336 + 533 4 H -0.01645661 0.00360877 0.01365425 + SUM OF ATOMIC FORCES 0.00992853 0.00240019 0.00308215 0.01066940 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 17 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 441.72 412.36 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606186018E+05 -0.126606627537E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.2 0.00491302 -12567.2296620822 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.8 -12592.4663190723 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00288757 -12637.8421165494 -7.06E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.21E+00 3.7 -12646.8740208788 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.21E+00 7.3 0.00250900 -12651.0067485513 -1.32E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.14E+00 3.7 -12656.2946682401 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.14E+00 7.4 0.00144346 -12657.4968098071 -6.49E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.13E+00 3.7 -12659.3852923393 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.13E+00 7.3 0.00083476 -12659.4132713694 -1.92E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.13E+00 3.7 -12660.0576702117 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.13E+00 7.3 0.00052184 -12660.0576892240 -6.44E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.13E+00 3.7 -12660.3056795414 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.13E+00 7.3 0.00037340 -12660.3057554651 -2.48E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.18E+00 3.7 -12660.4671705131 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.18E+00 7.4 0.00031168 -12660.4800902078 -1.74E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.14E+00 3.7 -12660.5661722239 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.14E+00 7.3 0.00019630 -12660.5741965947 -9.41E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.14E+00 3.7 -12660.6124596903 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.14E+00 7.3 0.00015096 -12660.6124837181 -3.83E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.14E+00 3.7 -12660.6349960949 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.14E+00 7.3 0.00011998 -12660.6349965316 -2.25E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.13E+00 3.8 -12660.6484645674 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.13E+00 7.3 0.00009640 -12660.6485027559 -1.35E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.14E+00 3.7 -12660.6575745859 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.14E+00 7.3 0.00007388 -12660.6575890836 -9.09E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.13E+00 3.7 -12660.6626039999 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.13E+00 7.3 0.00005554 -12660.6626214249 -5.03E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.15E+00 3.7 -12660.6658499209 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.15E+00 7.3 0.00004261 -12660.6659092388 -3.29E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.14E+00 3.7 -12660.6677714087 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.14E+00 7.3 0.00003256 -12660.6677740654 -1.86E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.14E+00 3.7 -12660.6688278465 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.14E+00 7.3 0.00002474 -12660.6688289627 -1.05E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.14E+00 3.7 -12660.6694234057 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.14E+00 7.3 0.00001945 -12660.6694237497 -5.95E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.14E+00 3.7 -12660.6697904532 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.14E+00 7.3 0.00001510 -12660.6697904550 -3.67E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.14E+00 3.7 -12660.6700115626 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.14E+00 7.3 0.00001160 -12660.6700115626 -2.21E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.15E+00 3.7 -12660.6701581641 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.15E+00 7.3 0.00000919 -12660.6701604717 -1.49E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.14E+00 3.7 -12660.6702464507 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.14E+00 7.3 0.00000706 -12660.6702470239 -8.66E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.15E+00 3.7 -12660.6703014191 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.15E+00 7.3 0.00000572 -12660.6703016666 -5.46E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.13E+00 3.7 -12660.6703317020 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.13E+00 7.3 0.00000462 -12660.6703325323 -3.09E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.13E+00 3.7 -12660.6703523359 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.13E+00 7.3 0.00000373 -12660.6703523400 -1.98E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.14E+00 3.7 -12660.6703661504 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000444846980 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.26134528354305 + Hartree energy: 5808.66357602236985 + Exchange-correlation energy: -1762.49243052023712 + Dispersion energy: -1.39044144964139 + + DFT+U energy: -0.63327429223086 + + Total energy: -12660.67036615042343 + + outer SCF iter = 1 RMS gradient = 0.37E-05 energy = -12660.6703661504 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.3 0.00000366 -12660.6703662141 -1.39E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.57E-01 3.6 -12660.6703707569 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.57E-01 7.1 0.00000288 -12660.6703716568 -5.44E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.94E-01 3.6 -12660.6703763519 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.94E-01 7.1 0.00000273 -12660.6703772167 -5.56E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.89E-01 3.6 -12660.6703819423 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.89E-01 7.1 0.00000253 -12660.6703819579 -4.74E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.72E-01 3.6 -12660.6703850862 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.72E-01 7.1 0.00000183 -12660.6703852616 -3.30E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.65E-01 3.6 -12660.6703867935 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.65E-01 7.0 0.00000119 -12660.6703868140 -1.55E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.70E-01 3.6 -12660.6703875224 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.70E-01 7.0 0.00000092 -12660.6703875265 -7.13E-07 + + *** SCF run converged in 13 steps *** + + + Electronic density on regular grids: -2551.9999999999 0.0000000001 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: 0.0000000000 + Total charge density g-space grids: 0.0000000000 + + Overlap energy of the core charge distribution: 0.00000444846980 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.26522076740548 + Hartree energy: 5808.66022499333121 + Exchange-correlation energy: -1762.49318412814659 + Dispersion energy: -1.39044144964139 + + DFT+U energy: -0.63306651523844 + + Total energy: -12660.67038752651752 + + outer SCF iter = 2 RMS gradient = 0.92E-06 energy = -12660.6703875265 + outer SCF loop converged in 2 iterations or 63 steps + + + Integrated absolute spin density : 180.0700669815 + Ideal and single determinant S**2 : 0.000000 94.565401 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.225500 3.306231 -0.531731 -0.080732 + 2 O 1 3.209294 3.299579 -0.508873 -0.090285 + 3 O 1 3.222006 3.286396 -0.508402 -0.064390 + 4 O 1 3.228259 3.297275 -0.525534 -0.069016 + 5 O 1 3.220952 3.285105 -0.506057 -0.064153 + 6 O 1 3.189626 3.295819 -0.485445 -0.106193 + 7 O 1 3.207827 3.287579 -0.495406 -0.079752 + 8 O 1 3.270621 3.316751 -0.587372 -0.046130 + 9 O 1 3.227063 3.301575 -0.528638 -0.074512 + 10 O 1 3.244094 3.300727 -0.544821 -0.056633 + 11 O 1 3.227739 3.310120 -0.537859 -0.082381 + 12 O 1 3.202275 3.276860 -0.479135 -0.074584 + 13 O 1 3.216666 3.282363 -0.499028 -0.065697 + 14 O 1 3.216778 3.301859 -0.518637 -0.085082 + 15 O 1 3.241932 3.300600 -0.542532 -0.058668 + 16 O 1 3.242521 3.289041 -0.531562 -0.046521 + 17 Co 2 6.715474 9.515331 0.769195 -2.799857 + 18 Co 2 6.731397 9.522743 0.745860 -2.791346 + 19 Co 2 6.688544 9.503431 0.808025 -2.814887 + 20 Co 2 6.707968 9.513060 0.778972 -2.805092 + 21 Co 2 6.726352 9.518990 0.754658 -2.792637 + 22 Co 2 6.708031 9.512597 0.779372 -2.804565 + 23 Co 2 6.685435 9.514052 0.800512 -2.828617 + 24 Co 2 6.702315 9.506764 0.790921 -2.804448 + 25 Co 2 6.710219 9.523763 0.766018 -2.813545 + 26 Co 2 6.718290 9.514559 0.767152 -2.796269 + 27 Co 2 6.690134 9.505777 0.804089 -2.815643 + 28 Co 2 6.732906 9.521540 0.745554 -2.788634 + 29 Co 2 6.709414 9.518431 0.772155 -2.809017 + 30 Co 2 6.717386 9.517445 0.765169 -2.800058 + 31 Co 2 6.712253 9.517935 0.769812 -2.805683 + 32 Co 2 6.689607 9.503045 0.807349 -2.813438 + 33 O 1 3.368520 3.394594 -0.763114 -0.026073 + 34 O 1 3.390431 3.369332 -0.759763 0.021099 + 35 O 1 3.377178 3.381980 -0.759158 -0.004801 + 36 O 1 3.380254 3.372346 -0.752599 0.007908 + 37 O 1 3.373848 3.374256 -0.748104 -0.000407 + 38 O 1 3.381666 3.376468 -0.758134 0.005198 + 39 O 1 3.369156 3.386755 -0.755911 -0.017599 + 40 O 1 3.374085 3.385663 -0.759748 -0.011578 + 41 O 1 3.374452 3.372883 -0.747335 0.001568 + 42 O 1 3.382943 3.379014 -0.761957 0.003929 + 43 O 1 3.371191 3.381343 -0.752534 -0.010152 + 44 O 1 3.359172 3.401977 -0.761149 -0.042805 + 45 O 1 3.378226 3.384899 -0.763125 -0.006674 + 46 O 1 3.368844 3.386469 -0.755313 -0.017625 + 47 O 1 3.380789 3.382658 -0.763447 -0.001870 + 48 O 1 3.381350 3.370641 -0.751991 0.010709 + 49 Co 3 9.511712 6.730484 0.757804 2.781228 + 50 Co 3 9.516284 6.749811 0.733905 2.766474 + 51 Co 3 9.514800 6.736902 0.748298 2.777899 + 52 Co 3 9.509064 6.737200 0.753736 2.771864 + 53 Co 3 9.511093 6.735912 0.752996 2.775181 + 54 Co 3 9.506923 6.732841 0.760236 2.774081 + 55 Co 3 9.515222 6.736802 0.747977 2.778420 + 56 Co 3 9.517129 6.741200 0.741671 2.775929 + 57 Co 3 9.514154 6.735234 0.750612 2.778920 + 58 Co 3 9.507191 6.722560 0.770249 2.784631 + 59 Co 3 9.517179 6.742539 0.740282 2.774640 + 60 Co 3 9.512025 6.732606 0.755368 2.779419 + 61 Co 3 9.508567 6.735931 0.755502 2.772636 + 62 Co 3 9.514831 6.730268 0.754901 2.784563 + 63 Co 3 9.521036 6.737706 0.741258 2.783330 + 64 Co 3 9.508975 6.729500 0.761525 2.779475 + 65 O 1 3.383052 3.385650 -0.768702 -0.002598 + 66 O 1 3.388973 3.367251 -0.756224 0.021721 + 67 O 1 3.393737 3.358136 -0.751872 0.035601 + 68 O 1 3.379814 3.379681 -0.759495 0.000133 + 69 O 1 3.384509 3.361481 -0.745990 0.023029 + 70 O 1 3.383112 3.381222 -0.764334 0.001890 + 71 O 1 3.382273 3.364740 -0.747012 0.017533 + 72 O 1 3.373515 3.381712 -0.755227 -0.008198 + 73 O 1 3.361754 3.378735 -0.740488 -0.016981 + 74 O 1 3.360587 3.392503 -0.753090 -0.031915 + 75 O 1 3.381368 3.374272 -0.755641 0.007096 + 76 O 1 3.381957 3.376377 -0.758334 0.005580 + 77 O 1 3.380394 3.376271 -0.756665 0.004123 + 78 O 1 3.363860 3.384395 -0.748255 -0.020535 + 79 O 1 3.378651 3.369655 -0.748307 0.008996 + 80 O 1 3.380788 3.366794 -0.747582 0.013993 + 81 Co 2 6.723365 9.506998 0.769637 -2.783633 + 82 Co 2 6.724005 9.507586 0.768410 -2.783581 + 83 Co 2 6.737830 9.511421 0.750748 -2.773591 + 84 Co 2 6.737500 9.512146 0.750354 -2.774646 + 85 Co 2 6.730645 9.510998 0.758357 -2.780353 + 86 Co 2 6.728197 9.508620 0.763183 -2.780423 + 87 Co 2 6.726565 9.502079 0.771357 -2.775514 + 88 Co 2 6.721956 9.504982 0.773062 -2.783026 + 89 Co 2 6.725431 9.508047 0.766522 -2.782616 + 90 Co 2 6.758039 9.520762 0.721199 -2.762723 + 91 Co 2 6.736683 9.510042 0.753275 -2.773359 + 92 Co 2 6.736680 9.514783 0.748537 -2.778103 + 93 Co 2 6.739257 9.515156 0.745587 -2.775900 + 94 Co 2 6.720139 9.505396 0.774465 -2.785256 + 95 Co 2 6.747544 9.515240 0.737217 -2.767696 + 96 Co 2 6.732771 9.509476 0.757753 -2.776705 + 97 O 1 3.381537 3.375201 -0.756738 0.006336 + 98 O 1 3.391365 3.376927 -0.768292 0.014438 + 99 O 1 3.390184 3.377286 -0.767471 0.012898 + 100 O 1 3.369416 3.377191 -0.746607 -0.007776 + 101 O 1 3.361181 3.388106 -0.749288 -0.026925 + 102 O 1 3.378202 3.386306 -0.764508 -0.008104 + 103 O 1 3.369775 3.389104 -0.758879 -0.019329 + 104 O 1 3.392928 3.376564 -0.769491 0.016364 + 105 O 1 3.389555 3.368070 -0.757625 0.021486 + 106 O 1 3.391653 3.378596 -0.770249 0.013058 + 107 O 1 3.376382 3.395989 -0.772371 -0.019607 + 108 O 1 3.383637 3.383068 -0.766705 0.000569 + 109 O 1 3.379534 3.389320 -0.768854 -0.009786 + 110 O 1 3.385491 3.370215 -0.755707 0.015276 + 111 O 1 3.383379 3.381228 -0.764607 0.002150 + 112 O 1 3.367256 3.387381 -0.754637 -0.020125 + 113 Co 3 9.513545 6.704875 0.781580 2.808671 + 114 Co 3 9.516748 6.714576 0.768676 2.802173 + 115 Co 3 9.515923 6.705691 0.778386 2.810232 + 116 Co 3 9.517508 6.719772 0.762720 2.797736 + 117 Co 3 9.509657 6.697770 0.792573 2.811887 + 118 Co 3 9.514363 6.715963 0.769675 2.798400 + 119 Co 3 9.517451 6.712747 0.769802 2.804704 + 120 Co 3 9.517980 6.718272 0.763749 2.799708 + 121 Co 3 9.505318 6.700149 0.794532 2.805169 + 122 Co 3 9.514078 6.707458 0.778464 2.806620 + 123 Co 3 9.506601 6.698867 0.794532 2.807735 + 124 Co 3 9.502555 6.692758 0.804686 2.809797 + 125 Co 3 9.509678 6.714356 0.775966 2.795322 + 126 Co 3 9.517508 6.723787 0.758704 2.793721 + 127 Co 3 9.514917 6.718432 0.766652 2.796485 + 128 Co 3 9.515630 6.704357 0.780013 2.811274 + 129 O 1 3.287606 3.244145 -0.531751 0.043462 + 130 O 1 3.307450 3.221069 -0.528519 0.086381 + 131 O 1 3.296824 3.215461 -0.512285 0.081363 + 132 O 1 3.280965 3.205222 -0.486187 0.075743 + 133 O 1 3.297983 3.214304 -0.512287 0.083679 + 134 O 1 3.273859 3.194470 -0.468329 0.079389 + 135 O 1 3.296726 3.245007 -0.541733 0.051720 + 136 O 1 3.280646 3.200022 -0.480668 0.080624 + 137 O 1 3.310062 3.231672 -0.541734 0.078390 + 138 O 1 3.287807 3.188297 -0.476104 0.099511 + 139 O 1 3.307779 3.235354 -0.543133 0.072425 + 140 O 1 3.302312 3.218413 -0.520725 0.083899 + 141 O 1 3.283190 3.204579 -0.487769 0.078610 + 142 O 1 3.314215 3.253506 -0.567721 0.060710 + 143 O 1 3.280421 3.204963 -0.485384 0.075457 + 144 O 1 3.286470 3.195607 -0.482078 0.090863 + 145 H 4 0.429968 0.436143 0.133889 -0.006175 + 146 H 4 0.429091 0.432761 0.138147 -0.003670 + 147 H 4 0.440487 0.447536 0.111976 -0.007049 + 148 H 4 0.427779 0.436462 0.135760 -0.008683 + 149 H 4 0.436432 0.444809 0.118760 -0.008377 + 150 H 4 0.434309 0.437573 0.128118 -0.003265 + 151 H 4 0.425623 0.428956 0.145421 -0.003333 + 152 H 4 0.430464 0.436575 0.132962 -0.006111 + 153 H 4 0.426123 0.432571 0.141306 -0.006448 + 154 H 4 0.419255 0.423747 0.156998 -0.004492 + 155 H 4 0.412043 0.419610 0.168347 -0.007566 + 156 H 4 0.441356 0.447398 0.111246 -0.006041 + 157 H 4 0.425389 0.433595 0.141017 -0.008206 + 158 H 4 0.417813 0.425647 0.156540 -0.007834 + 159 H 4 0.421987 0.431608 0.146405 -0.009622 + 160 H 4 0.446320 0.454113 0.099567 -0.007793 + 161 H 4 0.446571 0.440594 0.112834 0.005977 + 162 H 4 0.433857 0.428096 0.138047 0.005761 + 163 H 4 0.438161 0.434969 0.126870 0.003192 + 164 H 4 0.433771 0.425249 0.140980 0.008523 + 165 H 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-0.00009906 -0.01211658 + 449 4 H -0.02127280 -0.00466156 -0.01094625 + 450 1 O 0.01108451 -0.02773643 0.01982386 + 451 4 H -0.00941940 0.01233868 -0.01560796 + 452 4 H 0.00080771 0.01946061 -0.00092639 + 453 1 O 0.05926243 -0.01735404 -0.02584380 + 454 4 H -0.04082410 0.00408777 -0.00415775 + 455 4 H -0.01268618 0.00400031 0.02589655 + 456 1 O -0.01017046 -0.00449525 0.00171142 + 457 4 H 0.01442339 0.01230685 -0.00784474 + 458 4 H -0.00572691 -0.00811464 0.00585841 + 459 1 O 0.02815044 0.02677335 0.02790760 + 460 4 H -0.02085344 -0.01491657 0.00346275 + 461 4 H -0.00613269 -0.00843874 -0.02230330 + 462 1 O -0.01470744 -0.00713542 0.00770269 + 463 4 H -0.00208516 -0.01069857 0.00585573 + 464 4 H 0.00829212 0.01459341 -0.00956867 + 465 1 O -0.00175618 -0.00541865 0.03022335 + 466 4 H 0.00352689 0.01174659 -0.00445689 + 467 4 H 0.00587425 0.00526146 -0.02629555 + 468 1 O -0.01403023 0.01959067 0.00462310 + 469 4 H 0.00915363 -0.01906776 -0.01482517 + 470 4 H -0.00379927 0.00426311 0.00398691 + 471 1 O 0.00974636 -0.00148862 0.02495538 + 472 4 H -0.01177303 -0.00153093 -0.01692609 + 473 4 H 0.00683202 0.00379072 -0.00970458 + 474 1 O -0.01600669 -0.02414144 0.01876149 + 475 4 H 0.01959025 0.00358972 0.01829402 + 476 4 H -0.01136663 0.01413660 -0.04345706 + 477 1 O 0.00337170 0.02462114 0.01980226 + 478 4 H 0.00657362 -0.02358360 -0.01472299 + 479 4 H -0.00053186 -0.00405663 -0.00152459 + 480 1 O 0.00362965 0.00745793 0.00551548 + 481 4 H -0.00626693 -0.00479835 0.00182866 + 482 4 H -0.00792163 -0.00269670 0.00473623 + 483 1 O -0.03902322 -0.00941111 -0.00540137 + 484 4 H 0.02918122 -0.01904379 0.00569094 + 485 4 H 0.00024123 0.00642507 -0.00012398 + 486 1 O -0.00310773 -0.01010782 0.03949036 + 487 4 H 0.01444115 0.00857848 -0.00762517 + 488 4 H -0.01318891 0.00767956 -0.02816674 + 489 1 O -0.00643441 -0.01120799 0.00135808 + 490 4 H -0.00337313 -0.00180565 -0.01197139 + 491 4 H 0.01655038 0.01040165 0.00972456 + 492 1 O -0.00398953 -0.00860026 0.00835485 + 493 4 H 0.01494035 0.01305236 -0.01205059 + 494 4 H -0.00396290 -0.00068099 0.00516927 + 495 1 O -0.00698953 -0.03099162 -0.01159576 + 496 4 H 0.01748425 0.02808176 0.01562058 + 497 4 H -0.01001452 -0.00277900 -0.00510840 + 498 1 O -0.00881017 0.01925239 0.00521132 + 499 4 H 0.00478432 -0.01144238 -0.00657217 + 500 4 H -0.00032620 -0.00114371 0.00724509 + 501 1 O -0.03367490 0.02668057 -0.02114293 + 502 4 H 0.00804525 -0.00918189 0.01887744 + 503 4 H 0.01321731 -0.01253444 0.00383513 + 504 1 O 0.02923173 -0.00912067 -0.03368091 + 505 4 H -0.00086061 -0.00264361 0.00170937 + 506 4 H -0.02178826 0.00478222 0.02753041 + 507 1 O 0.00298471 -0.00285336 0.00919891 + 508 4 H 0.00018695 0.00748797 -0.00277839 + 509 4 H -0.00586169 -0.00080660 -0.01003049 + 510 1 O -0.03140590 -0.00268371 0.00080862 + 511 4 H 0.03324746 0.00885893 -0.03248599 + 512 4 H -0.00096031 -0.00422246 0.02467038 + 513 1 O 0.00722887 0.01315799 -0.00916186 + 514 4 H -0.00515157 -0.00074755 -0.00019197 + 515 4 H -0.00614978 -0.00942300 0.01004731 + 516 1 O -0.02713493 -0.01284544 -0.02580043 + 517 4 H 0.00710813 0.00029192 0.00533524 + 518 4 H 0.01168732 0.00139002 0.02272067 + 519 1 O 0.00787989 -0.00175015 0.01341096 + 520 4 H -0.00203807 -0.00574171 -0.00010630 + 521 4 H -0.00332110 0.00469684 -0.00889947 + 522 1 O -0.00539202 -0.01438138 -0.01417819 + 523 4 H 0.00464597 0.00540442 -0.00437519 + 524 4 H -0.00539588 0.00237601 0.00530136 + 525 1 O -0.00755732 0.01805242 -0.01809178 + 526 4 H 0.00499568 -0.00055240 -0.00110325 + 527 4 H 0.00783138 -0.01165563 0.01449418 + 528 1 O 0.00210412 -0.03018392 -0.00641908 + 529 4 H 0.00702319 0.03095167 0.00267355 + 530 4 H 0.00666539 -0.00005661 0.00001243 + 531 1 O 0.01992896 -0.02405210 0.00109084 + 532 4 H 0.00229187 0.01445033 0.00183126 + 533 4 H -0.01821147 0.00833808 -0.00080505 + SUM OF ATOMIC FORCES 0.00193955 -0.00322148 0.00020942 0.00376612 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 18 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 365.65 409.62 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606703880E+05 -0.126606632027E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.3 0.00476222 -12562.8860914906 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.8 -12586.7939596581 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00280508 -12632.5608396935 -6.97E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.29E+00 3.7 -12648.7905403496 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.29E+00 7.3 0.00260441 -12649.1390622668 -1.66E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.15E+00 3.7 -12651.0471455136 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.15E+00 7.3 0.00157509 -12656.4156643030 -7.28E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.15E+00 3.7 -12659.0371063933 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.15E+00 7.3 0.00075252 -12659.0421917282 -2.63E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.20E+00 3.7 -12659.7829206259 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.20E+00 7.3 0.00055308 -12659.8270357962 -7.85E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.11E+00 3.7 -12659.9332542625 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.11E+00 7.3 0.00054881 -12660.0631536884 -2.36E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.13E+00 3.7 -12660.3268209906 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.13E+00 7.4 0.00038014 -12660.3298854017 -2.67E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.14E+00 3.7 -12660.4759771852 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.14E+00 7.3 0.00027564 -12660.4782201994 -1.48E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.11E+00 3.7 -12660.5321966381 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.11E+00 7.3 0.00021019 -12660.5376803806 -5.95E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.12E+00 3.7 -12660.5752988706 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.12E+00 7.4 0.00015647 -12660.5755627048 -3.79E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.13E+00 3.7 -12660.5988313416 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.13E+00 7.3 0.00016010 -12660.5991050585 -2.35E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.10E+00 3.7 -12660.6168543486 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.10E+00 7.3 0.00010305 -12660.6183663696 -1.93E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.16E+00 3.7 -12660.6288981297 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.16E+00 7.3 0.00008104 -12660.6301370681 -1.18E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.13E+00 3.7 -12660.6357518881 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.13E+00 7.3 0.00007601 -12660.6360596346 -5.92E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.10E+00 3.7 -12660.6400927085 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.10E+00 7.3 0.00005316 -12660.6403107002 -4.25E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.14E+00 3.7 -12660.6429402380 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.14E+00 7.3 0.00004256 -12660.6431374261 -2.83E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.13E+00 3.7 -12660.6447449610 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.13E+00 7.3 0.00003311 -12660.6447654020 -1.63E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.12E+00 3.7 -12660.6457119603 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.12E+00 7.3 0.00002901 -12660.6457133943 -9.48E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.12E+00 3.7 -12660.6464324008 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.12E+00 7.3 0.00002256 -12660.6464325065 -7.19E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.13E+00 3.7 -12660.6469001282 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.13E+00 7.3 0.00001867 -12660.6469028017 -4.70E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.13E+00 3.7 -12660.6472225562 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.13E+00 7.3 0.00001417 -12660.6472225742 -3.20E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.13E+00 3.7 -12660.6474158967 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.13E+00 7.3 0.00001243 -12660.6474163638 -1.94E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.11E+00 3.7 -12660.6475258996 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.11E+00 7.3 0.00001009 -12660.6475341741 -1.18E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.13E+00 3.7 -12660.6476279788 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.13E+00 7.3 0.00000770 -12660.6476322494 -9.81E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.15E+00 3.8 -12660.6476939418 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000422685211 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6635.93604531897108 + Hartree energy: 5809.60621053595969 + Exchange-correlation energy: -1762.11030406901591 + Dispersion energy: -1.38900551202966 + + DFT+U energy: -0.61149879981174 + + Total energy: -12660.64769394176983 + + outer SCF iter = 1 RMS gradient = 0.77E-05 energy = -12660.6476939418 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.6 0.00000814 -12660.6476943305 -6.21E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.74E-01 3.6 -12660.6477293837 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.74E-01 7.1 0.00000683 -12660.6477295783 -3.52E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.11E+00 3.6 -12660.6477622473 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.11E+00 7.1 0.00000721 -12660.6477658815 -3.63E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.73E-01 3.6 -12660.6477864480 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.73E-01 7.1 0.00000522 -12660.6477930253 -2.71E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.66E-01 3.6 -12660.6478056464 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.66E-01 7.1 0.00000358 -12660.6478058025 -1.28E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.68E-01 3.6 -12660.6478120451 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.68E-01 7.1 0.00000268 -12660.6478120541 -6.25E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.74E-01 3.6 -12660.6478158278 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.74E-01 7.1 0.00000210 -12660.6478158491 -3.80E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.77E-01 3.6 -12660.6478182723 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.77E-01 7.1 0.00000179 -12660.6478182765 -2.43E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.78E-01 3.6 -12660.6478200816 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.78E-01 7.1 0.00000145 -12660.6478200822 -1.81E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.68E-01 3.6 -12660.6478210854 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.68E-01 7.1 0.00000106 -12660.6478211099 -1.03E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.69E-01 3.6 -12660.6478216631 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.69E-01 7.1 0.00000082 -12660.6478216632 -5.53E-07 + + *** SCF run converged in 21 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000422685211 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6635.97438213370151 + Hartree energy: 5809.57399866833111 + Exchange-correlation energy: -1762.11625871745582 + Dispersion energy: -1.38900551202966 + + DFT+U energy: -0.61179681991829 + + Total energy: -12660.64782166321493 + + outer SCF iter = 2 RMS gradient = 0.82E-06 energy = -12660.6478216632 + outer SCF loop converged in 2 iterations or 71 steps + + + Integrated absolute spin density : 180.0537425943 + Ideal and single determinant S**2 : 0.000000 94.551266 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.224279 3.303460 -0.527739 -0.079180 + 2 O 1 3.215564 3.307976 -0.523540 -0.092412 + 3 O 1 3.258795 3.310360 -0.569155 -0.051565 + 4 O 1 3.235305 3.287303 -0.522608 -0.051998 + 5 O 1 3.222025 3.292709 -0.514734 -0.070684 + 6 O 1 3.198468 3.302440 -0.500908 -0.103972 + 7 O 1 3.214350 3.286745 -0.501096 -0.072395 + 8 O 1 3.251486 3.297705 -0.549191 -0.046219 + 9 O 1 3.230590 3.307938 -0.538528 -0.077348 + 10 O 1 3.192114 3.219383 -0.411497 -0.027269 + 11 O 1 3.224186 3.315573 -0.539759 -0.091386 + 12 O 1 3.218550 3.302414 -0.520964 -0.083864 + 13 O 1 3.216054 3.274804 -0.490858 -0.058750 + 14 O 1 3.217524 3.317045 -0.534569 -0.099521 + 15 O 1 3.216459 3.286186 -0.502646 -0.069727 + 16 O 1 3.214156 3.300590 -0.514746 -0.086433 + 17 Co 2 6.718884 9.517459 0.763657 -2.798575 + 18 Co 2 6.708327 9.508808 0.782864 -2.800481 + 19 Co 2 6.700973 9.512538 0.786488 -2.811565 + 20 Co 2 6.712247 9.513741 0.774012 -2.801493 + 21 Co 2 6.726287 9.517111 0.756602 -2.790824 + 22 Co 2 6.728613 9.521673 0.749714 -2.793061 + 23 Co 2 6.698955 9.518290 0.782755 -2.819335 + 24 Co 2 6.701928 9.504871 0.793201 -2.802943 + 25 Co 2 6.711387 9.524480 0.764133 -2.813093 + 26 Co 2 6.704506 9.511159 0.784335 -2.806653 + 27 Co 2 6.698862 9.510741 0.790397 -2.811879 + 28 Co 2 6.714264 9.517448 0.768289 -2.803184 + 29 Co 2 6.687561 9.502649 0.809791 -2.815088 + 30 Co 2 6.728315 9.518871 0.752814 -2.790557 + 31 Co 2 6.707079 9.511606 0.781315 -2.804527 + 32 Co 2 6.710064 9.510374 0.779562 -2.800310 + 33 O 1 3.369988 3.396392 -0.766380 -0.026404 + 34 O 1 3.381196 3.375561 -0.756757 0.005635 + 35 O 1 3.375202 3.392731 -0.767933 -0.017529 + 36 O 1 3.352795 3.391681 -0.744476 -0.038886 + 37 O 1 3.375003 3.372769 -0.747772 0.002234 + 38 O 1 3.370721 3.393759 -0.764480 -0.023038 + 39 O 1 3.384477 3.365377 -0.749854 0.019101 + 40 O 1 3.373997 3.383346 -0.757343 -0.009349 + 41 O 1 3.373106 3.379714 -0.752820 -0.006607 + 42 O 1 3.368479 3.384760 -0.753239 -0.016280 + 43 O 1 3.382720 3.376232 -0.758952 0.006487 + 44 O 1 3.380276 3.376826 -0.757102 0.003450 + 45 O 1 3.381002 3.371157 -0.752159 0.009845 + 46 O 1 3.368880 3.386944 -0.755824 -0.018065 + 47 O 1 3.387713 3.363755 -0.751468 0.023958 + 48 O 1 3.388565 3.370324 -0.758890 0.018241 + 49 Co 3 9.516516 6.736927 0.746556 2.779589 + 50 Co 3 9.511325 6.743181 0.745495 2.768144 + 51 Co 3 9.511269 6.739810 0.748920 2.771459 + 52 Co 3 9.507543 6.730675 0.761782 2.776868 + 53 Co 3 9.511531 6.738637 0.749831 2.772894 + 54 Co 3 9.511039 6.732629 0.756332 2.778411 + 55 Co 3 9.513128 6.740749 0.746123 2.772379 + 56 Co 3 9.498671 6.726701 0.774628 2.771970 + 57 Co 3 9.508133 6.731718 0.760149 2.776416 + 58 Co 3 9.510346 6.737228 0.752426 2.773118 + 59 Co 3 9.512760 6.741123 0.746117 2.771637 + 60 Co 3 9.512815 6.733924 0.753261 2.778891 + 61 Co 3 9.515028 6.738701 0.746271 2.776327 + 62 Co 3 9.511768 6.731361 0.756871 2.780406 + 63 Co 3 9.509612 6.731933 0.758455 2.777679 + 64 Co 3 9.501911 6.733530 0.764559 2.768380 + 65 O 1 3.368705 3.385455 -0.754160 -0.016751 + 66 O 1 3.378036 3.379991 -0.758027 -0.001955 + 67 O 1 3.369840 3.366137 -0.735977 0.003702 + 68 O 1 3.381394 3.374328 -0.755723 0.007066 + 69 O 1 3.385634 3.378301 -0.763936 0.007333 + 70 O 1 3.377451 3.387599 -0.765050 -0.010149 + 71 O 1 3.392455 3.363849 -0.756304 0.028606 + 72 O 1 3.383151 3.377568 -0.760720 0.005583 + 73 O 1 3.377076 3.363373 -0.740449 0.013703 + 74 O 1 3.376915 3.373557 -0.750472 0.003358 + 75 O 1 3.382304 3.377065 -0.759370 0.005239 + 76 O 1 3.388067 3.370611 -0.758678 0.017456 + 77 O 1 3.377216 3.377062 -0.754278 0.000154 + 78 O 1 3.376423 3.381182 -0.757605 -0.004759 + 79 O 1 3.390370 3.383558 -0.773928 0.006812 + 80 O 1 3.387872 3.366470 -0.754343 0.021402 + 81 Co 2 6.736732 9.510740 0.752528 -2.774007 + 82 Co 2 6.730509 9.515585 0.753906 -2.785076 + 83 Co 2 6.731858 9.510467 0.757675 -2.778609 + 84 Co 2 6.740736 9.508742 0.750522 -2.768006 + 85 Co 2 6.732540 9.516490 0.750970 -2.783949 + 86 Co 2 6.733558 9.513790 0.752652 -2.780231 + 87 Co 2 6.735246 9.514511 0.750243 -2.779265 + 88 Co 2 6.733777 9.512721 0.753501 -2.778944 + 89 Co 2 6.726854 9.508590 0.764555 -2.781736 + 90 Co 2 6.737540 9.508967 0.753493 -2.771427 + 91 Co 2 6.745466 9.513384 0.741150 -2.767918 + 92 Co 2 6.736758 9.516588 0.746653 -2.779830 + 93 Co 2 6.732175 9.511062 0.756762 -2.778887 + 94 Co 2 6.726515 9.509809 0.763676 -2.783294 + 95 Co 2 6.730844 9.511038 0.758118 -2.780194 + 96 Co 2 6.732938 9.505077 0.761985 -2.772139 + 97 O 1 3.363468 3.379430 -0.742898 -0.015962 + 98 O 1 3.368963 3.384562 -0.753525 -0.015599 + 99 O 1 3.374631 3.374909 -0.749540 -0.000278 + 100 O 1 3.381810 3.375925 -0.757736 0.005885 + 101 O 1 3.382294 3.370152 -0.752446 0.012142 + 102 O 1 3.385884 3.390520 -0.776404 -0.004636 + 103 O 1 3.382426 3.369645 -0.752071 0.012780 + 104 O 1 3.382229 3.381243 -0.763472 0.000986 + 105 O 1 3.369677 3.394020 -0.763697 -0.024342 + 106 O 1 3.378955 3.375532 -0.754487 0.003424 + 107 O 1 3.374553 3.383748 -0.758301 -0.009196 + 108 O 1 3.379047 3.389331 -0.768378 -0.010284 + 109 O 1 3.378927 3.385747 -0.764675 -0.006820 + 110 O 1 3.382942 3.371770 -0.754713 0.011172 + 111 O 1 3.396126 3.351815 -0.747940 0.044311 + 112 O 1 3.370981 3.390802 -0.761783 -0.019821 + 113 Co 3 9.514376 6.706552 0.779071 2.807824 + 114 Co 3 9.505753 6.704923 0.789324 2.800830 + 115 Co 3 9.514375 6.706725 0.778900 2.807650 + 116 Co 3 9.509248 6.703635 0.787117 2.805613 + 117 Co 3 9.510696 6.708175 0.781130 2.802521 + 118 Co 3 9.507546 6.704583 0.787871 2.802963 + 119 Co 3 9.502060 6.683913 0.814027 2.818146 + 120 Co 3 9.513568 6.716191 0.770241 2.797377 + 121 Co 3 9.511464 6.721596 0.766940 2.789868 + 122 Co 3 9.509117 6.705082 0.785801 2.804034 + 123 Co 3 9.517796 6.718480 0.763724 2.799315 + 124 Co 3 9.513590 6.718864 0.767546 2.794726 + 125 Co 3 9.514849 6.723020 0.762131 2.791829 + 126 Co 3 9.517463 6.716486 0.766051 2.800977 + 127 Co 3 9.518640 6.726130 0.755230 2.792509 + 128 Co 3 9.508674 6.703547 0.787779 2.805128 + 129 O 1 3.318770 3.235103 -0.553873 0.083667 + 130 O 1 3.322576 3.225007 -0.547583 0.097569 + 131 O 1 3.289630 3.213642 -0.503273 0.075988 + 132 O 1 3.297169 3.215640 -0.512809 0.081529 + 133 O 1 3.279940 3.196773 -0.476714 0.083167 + 134 O 1 3.306428 3.215881 -0.522309 0.090548 + 135 O 1 3.300554 3.255581 -0.556135 0.044973 + 136 O 1 3.293259 3.212608 -0.505867 0.080651 + 137 O 1 3.300668 3.218293 -0.518962 0.082375 + 138 O 1 3.314040 3.233453 -0.547493 0.080587 + 139 O 1 3.293099 3.213034 -0.506132 0.080065 + 140 O 1 3.292985 3.216496 -0.509481 0.076488 + 141 O 1 3.290247 3.216901 -0.507148 0.073347 + 142 O 1 3.315912 3.249445 -0.565357 0.066467 + 143 O 1 3.313643 3.235531 -0.549174 0.078113 + 144 O 1 3.302944 3.213814 -0.516757 0.089130 + 145 H 4 0.425375 0.431487 0.143138 -0.006112 + 146 H 4 0.421660 0.424240 0.154100 -0.002580 + 147 H 4 0.425914 0.433002 0.141084 -0.007088 + 148 H 4 0.447566 0.456241 0.096193 -0.008676 + 149 H 4 0.428125 0.437133 0.134742 -0.009008 + 150 H 4 0.429939 0.433856 0.136204 -0.003917 + 151 H 4 0.427233 0.431733 0.141035 -0.004500 + 152 H 4 0.431070 0.438099 0.130831 -0.007029 + 153 H 4 0.422018 0.428954 0.149029 -0.006936 + 154 H 4 0.411309 0.416335 0.172357 -0.005026 + 155 H 4 0.423935 0.430153 0.145912 -0.006218 + 156 H 4 0.412297 0.419155 0.168549 -0.006858 + 157 H 4 0.424438 0.434129 0.141433 -0.009691 + 158 H 4 0.401043 0.408902 0.190056 -0.007859 + 159 H 4 0.436784 0.446606 0.116610 -0.009822 + 160 H 4 0.417097 0.426851 0.156052 -0.009754 + 161 H 4 0.432204 0.427710 0.140086 0.004494 + 162 H 4 0.419624 0.414180 0.166196 0.005445 + 163 H 4 0.436524 0.432541 0.130935 0.003983 + 164 H 4 0.420064 0.413612 0.166324 0.006453 + 165 H 4 0.433869 0.428990 0.137142 0.004879 + 166 H 4 0.419825 0.412987 0.167188 0.006839 + 167 H 4 0.429344 0.422682 0.147974 0.006663 + 168 H 4 0.428186 0.418645 0.153169 0.009541 + 169 H 4 0.422732 0.411877 0.165390 0.010855 + 170 H 4 0.420395 0.414210 0.165395 0.006185 + 171 H 4 0.431463 0.426507 0.142030 0.004955 + 172 H 4 0.441315 0.436894 0.121791 0.004420 + 173 H 4 0.433453 0.428545 0.138003 0.004908 + 174 H 4 0.427817 0.420639 0.151544 0.007178 + 175 H 4 0.431658 0.423225 0.145118 0.008433 + 176 H 4 0.436233 0.431522 0.132245 0.004711 + 177 O 1 3.176922 3.173343 -0.350264 0.003579 + 178 H 4 0.444527 0.444421 0.111052 0.000106 + 179 H 4 0.421561 0.419466 0.158974 0.002095 + 180 O 1 3.169376 3.169476 -0.338852 -0.000100 + 181 H 4 0.419527 0.419532 0.160942 -0.000005 + 182 H 4 0.420290 0.420396 0.159313 -0.000106 + 183 O 1 3.123910 3.122516 -0.246426 0.001394 + 184 H 4 0.431844 0.430544 0.137612 0.001300 + 185 H 4 0.446712 0.446745 0.106543 -0.000033 + 186 O 1 3.136197 3.136106 -0.272303 0.000091 + 187 H 4 0.436583 0.436505 0.126911 0.000078 + 188 H 4 0.438737 0.438719 0.122544 0.000018 + 189 O 1 3.166741 3.166739 -0.333481 0.000002 + 190 H 4 0.419649 0.419650 0.160701 -0.000001 + 191 H 4 0.418605 0.418605 0.162790 -0.000001 + 192 O 1 3.152735 3.152735 -0.305470 0.000000 + 193 H 4 0.426116 0.426116 0.147769 0.000000 + 194 H 4 0.421201 0.421201 0.157598 -0.000000 + 195 O 1 3.139030 3.139030 -0.278060 0.000001 + 196 H 4 0.434968 0.434968 0.130064 -0.000001 + 197 H 4 0.425378 0.425379 0.149243 -0.000001 + 198 O 1 3.149511 3.149151 -0.298662 0.000360 + 199 H 4 0.431120 0.431024 0.137857 0.000096 + 200 H 4 0.420164 0.420102 0.159734 0.000063 + 201 O 1 3.148735 3.148747 -0.297482 -0.000012 + 202 H 4 0.436117 0.436118 0.127765 -0.000000 + 203 H 4 0.431464 0.431470 0.137066 -0.000007 + 204 O 1 3.150032 3.149979 -0.300011 0.000053 + 205 H 4 0.434870 0.434801 0.130329 0.000070 + 206 H 4 0.418093 0.418089 0.163818 0.000004 + 207 O 1 3.197843 3.197844 -0.395687 -0.000000 + 208 H 4 0.418680 0.418682 0.162638 -0.000001 + 209 H 4 0.416107 0.416107 0.167786 -0.000001 + 210 O 1 3.129725 3.129724 -0.259449 0.000001 + 211 H 4 0.448658 0.448658 0.102684 -0.000001 + 212 H 4 0.416865 0.416865 0.166270 -0.000000 + 213 O 1 3.123470 3.124096 -0.247566 -0.000627 + 214 H 4 0.438298 0.438502 0.123200 -0.000204 + 215 H 4 0.435157 0.435366 0.129477 -0.000209 + 216 O 1 3.166561 3.166561 -0.333122 -0.000000 + 217 H 4 0.421980 0.421980 0.156040 -0.000000 + 218 H 4 0.405299 0.405299 0.189402 -0.000000 + 219 O 1 3.133865 3.132208 -0.266073 0.001657 + 220 H 4 0.427444 0.427245 0.145311 0.000198 + 221 H 4 0.425844 0.424357 0.149799 0.001487 + 222 O 1 3.149161 3.149161 -0.298322 0.000000 + 223 H 4 0.437809 0.437809 0.124382 -0.000000 + 224 H 4 0.435574 0.435574 0.128852 -0.000000 + 225 O 1 3.162292 3.162291 -0.324582 0.000001 + 226 H 4 0.423879 0.423880 0.152241 -0.000001 + 227 H 4 0.422737 0.422737 0.154527 0.000000 + 228 O 1 3.155382 3.155379 -0.310762 0.000003 + 229 H 4 0.425407 0.425406 0.149187 0.000002 + 230 H 4 0.438971 0.438970 0.122060 0.000001 + 231 O 1 3.139627 3.139635 -0.279262 -0.000009 + 232 H 4 0.444494 0.444487 0.111018 0.000007 + 233 H 4 0.428699 0.428698 0.142603 0.000001 + 234 O 1 3.156050 3.156050 -0.312100 -0.000000 + 235 H 4 0.417376 0.417376 0.165247 0.000000 + 236 H 4 0.441173 0.441173 0.117654 0.000000 + 237 O 1 3.143621 3.143514 -0.287135 0.000108 + 238 H 4 0.424425 0.424421 0.151154 0.000005 + 239 H 4 0.423480 0.423370 0.153149 0.000110 + 240 O 1 3.142876 3.143203 -0.286079 -0.000327 + 241 H 4 0.409214 0.409235 0.181551 -0.000021 + 242 H 4 0.435075 0.435173 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!-----------------------------------------------------------------------------! + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -12660.647822006505521 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 O -0.01092059 -0.00078285 0.01263788 + 2 1 O 0.01201628 -0.00453316 0.01984231 + 3 1 O -0.00641620 0.02702528 0.01178194 + 4 1 O 0.00816080 0.03370091 -0.02861268 + 5 1 O 0.00350563 -0.01738500 -0.01663796 + 6 1 O 0.01146949 0.01198138 -0.01522586 + 7 1 O -0.00570149 -0.00067801 0.00778826 + 8 1 O -0.00549592 -0.00288772 -0.00199292 + 9 1 O -0.00675958 0.01020954 0.00193396 + 10 1 O 0.05423764 0.00099511 -0.01838721 + 11 1 O -0.00823965 0.01651674 0.00124326 + 12 1 O -0.00606345 -0.02918323 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-0.00161614 + 506 4 H -0.01341146 0.00761879 0.01382239 + 507 1 O -0.00850390 0.00012338 -0.00175925 + 508 4 H -0.00014285 0.00224913 -0.00078839 + 509 4 H 0.00239116 -0.00305474 -0.00567693 + 510 1 O 0.00627363 -0.00299761 -0.00772852 + 511 4 H -0.01049159 -0.00075083 0.00585288 + 512 4 H 0.00331948 -0.00175682 0.00045003 + 513 1 O 0.02898642 -0.01412794 -0.01203184 + 514 4 H -0.02080319 0.01149549 0.01068745 + 515 4 H -0.01060008 0.00219833 0.00161718 + 516 1 O 0.00516940 0.02599853 0.03827591 + 517 4 H -0.00736806 -0.01722045 -0.00936769 + 518 4 H -0.00049044 -0.01344618 -0.03182053 + 519 1 O 0.00966040 0.01994253 0.00038958 + 520 4 H 0.00365048 -0.00376800 0.00067725 + 521 4 H -0.00647053 -0.01083554 0.00184042 + 522 1 O 0.02437641 -0.01053568 0.01596212 + 523 4 H 0.00757960 0.00956622 -0.00698607 + 524 4 H -0.02563980 0.00682216 -0.00526984 + 525 1 O 0.00720718 -0.00288266 -0.00981509 + 526 4 H -0.00007740 -0.00365496 0.00331134 + 527 4 H -0.00858431 0.00771709 0.00044112 + 528 1 O -0.00302788 -0.01121493 -0.00072089 + 529 4 H -0.00245515 0.01192380 -0.00510212 + 530 4 H 0.00518450 -0.00228459 -0.00454082 + 531 1 O 0.01926694 0.01316043 -0.00064052 + 532 4 H -0.01260188 -0.00480721 0.00245686 + 533 4 H -0.00191546 -0.00472222 0.00793270 + SUM OF ATOMIC FORCES 0.00262258 -0.00227788 0.00300113 0.00459058 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 19 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 408.94 409.58 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606478220E+05 -0.126606623483E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.1 0.00418394 -12566.4310381674 -1.26E+04 + 2 OT LS 0.32E+00 3.8 -12585.1368108554 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00250680 -12624.4267001139 -5.80E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.52E+00 3.7 -12644.2557327095 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.52E+00 7.3 0.00212764 -12647.3428441417 -2.29E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.22E+00 3.8 -12640.6820583813 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.22E+00 7.3 0.00108135 -12655.0321249715 -7.69E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.27E+00 3.7 -12657.2304404854 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.27E+00 7.3 0.00082001 -12657.3155712171 -2.28E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.42E+00 3.7 -12659.0844582057 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.42E+00 7.3 0.00104538 -12658.5848627410 -1.27E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.17E+00 3.7 -12656.7183949064 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.17E+00 7.4 0.00060977 -12659.5338420114 -9.49E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.20E+00 3.8 -12659.8354228705 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.20E+00 7.3 0.00062905 -12659.8428933430 -3.09E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.12E+00 3.7 -12660.0043359668 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.12E+00 7.3 0.00033835 -12660.1872047612 -3.44E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.16E+00 3.7 -12660.3070135936 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.16E+00 7.3 0.00022062 -12660.3146006939 -1.27E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.42E+00 3.7 -12660.4038445122 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.42E+00 7.3 0.00022935 -12660.4593807057 -1.45E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.26E+00 3.8 -12660.5154042547 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.26E+00 7.3 0.00018823 -12660.5528916475 -9.35E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.14E+00 3.7 -12660.5604781413 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.14E+00 7.3 0.00011940 -12660.5872931874 -3.44E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.16E+00 3.8 -12660.6033670851 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.16E+00 7.3 0.00006880 -12660.6037532602 -1.65E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.33E+00 3.8 -12660.6120765968 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.33E+00 7.3 0.00006463 -12660.6149537485 -1.12E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.33E+00 3.8 -12660.6247886795 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.33E+00 7.3 0.00006733 -12660.6247887979 -9.84E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.15E+00 3.7 -12660.6232628368 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.15E+00 7.3 0.00005223 -12660.6298229166 -5.03E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.29E+00 3.8 -12660.6342354120 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.29E+00 7.3 0.00004536 -12660.6354772492 -5.65E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.34E+00 3.7 -12660.6403938066 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.34E+00 7.3 0.00004106 -12660.6405081941 -5.03E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.21E+00 3.7 -12660.6420624143 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.21E+00 7.3 0.00003918 -12660.6430189796 -2.51E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.18E+00 3.8 -12660.6449302004 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.18E+00 7.3 0.00002753 -12660.6449887837 -1.97E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.33E+00 3.8 -12660.6464052195 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.33E+00 7.3 0.00002631 -12660.6467869149 -1.80E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.37E+00 3.7 -12660.6486185724 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.37E+00 7.3 0.00002905 -12660.6486421453 -1.86E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.27E+00 3.7 -12660.6500329869 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.27E+00 7.3 0.00003446 -12660.6502740116 -1.63E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.21E+00 3.7 -12660.6519282092 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.21E+00 7.3 0.00002707 -12660.6520683401 -1.79E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.28E+00 3.7 -12660.6534576498 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000415846317 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.85678633376665 + Hartree energy: 5808.91378302752310 + Exchange-correlation energy: -1762.34922204690793 + Dispersion energy: -1.38387743811873 + + DFT+U energy: -0.61178604185557 + + Total energy: -12660.65345764982339 + + outer SCF iter = 1 RMS gradient = 0.27E-04 energy = -12660.6534576498 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.4 0.00004177 -12660.6535537311 -1.49E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.91E-01 3.6 -12660.6546734484 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.91E-01 7.1 0.00004671 -12660.6546904576 -1.14E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.78E-01 3.6 -12660.6558798927 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.78E-01 7.2 0.00003435 -12660.6559127358 -1.22E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.58E-01 3.6 -12660.6563440994 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.58E-01 7.1 0.00002063 -12660.6564031887 -4.90E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.60E-01 3.6 -12660.6565863878 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.60E-01 7.1 0.00001463 -12660.6565866161 -1.83E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.64E-01 3.6 -12660.6566838692 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.64E-01 7.1 0.00000963 -12660.6566841599 -9.75E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.66E-01 3.6 -12660.6567276259 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.66E-01 7.1 0.00000727 -12660.6567276596 -4.35E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.79E-01 3.6 -12660.6567566369 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.79E-01 7.1 0.00000636 -12660.6567574963 -2.98E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.73E-01 3.6 -12660.6567783997 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.73E-01 7.1 0.00000463 -12660.6567785477 -2.11E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.61E-01 3.6 -12660.6567876319 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.61E-01 7.1 0.00000309 -12660.6567879617 -9.41E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.81E-01 3.6 -12660.6567931845 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.81E-01 7.1 0.00000282 -12660.6567935181 -5.56E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.73E-01 3.6 -12660.6567976394 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.73E-01 7.1 0.00000214 -12660.6567976900 -4.17E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.58E-01 3.6 -12660.6567994717 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.58E-01 7.1 0.00000136 -12660.6567996004 -1.91E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.70E-01 3.6 -12660.6568005004 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.70E-01 7.1 0.00000106 -12660.6568005269 -9.26E-07 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.77E-01 3.7 -12660.6568011388 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.77E-01 7.1 0.00000082 -12660.6568011439 -6.17E-07 + + *** SCF run converged in 29 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000415846317 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.78695148540464 + Hartree energy: 5808.96979674362046 + Exchange-correlation energy: -1762.33916774320414 + Dispersion energy: -1.38387743811873 + + DFT+U energy: -0.61136270732418 + + Total energy: -12660.65680114385577 + + outer SCF iter = 2 RMS gradient = 0.82E-06 energy = -12660.6568011439 + outer SCF loop converged in 2 iterations or 79 steps + + + Integrated absolute spin density : 180.0696414091 + Ideal and single determinant S**2 : 0.000000 94.569410 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.214404 3.309214 -0.523618 -0.094811 + 2 O 1 3.224449 3.304538 -0.528988 -0.080089 + 3 O 1 3.233120 3.294226 -0.527345 -0.061106 + 4 O 1 3.224553 3.306626 -0.531179 -0.082074 + 5 O 1 3.243828 3.302862 -0.546690 -0.059034 + 6 O 1 3.191604 3.297004 -0.488608 -0.105400 + 7 O 1 3.215269 3.293165 -0.508434 -0.077896 + 8 O 1 3.258434 3.310394 -0.568828 -0.051959 + 9 O 1 3.209707 3.287965 -0.497672 -0.078258 + 10 O 1 3.254764 3.314113 -0.568877 -0.059350 + 11 O 1 3.243375 3.316161 -0.559536 -0.072786 + 12 O 1 3.226776 3.296161 -0.522937 -0.069386 + 13 O 1 3.215996 3.285779 -0.501775 -0.069782 + 14 O 1 3.231127 3.311538 -0.542665 -0.080411 + 15 O 1 3.220036 3.285198 -0.505235 -0.065162 + 16 O 1 3.239418 3.311757 -0.551175 -0.072339 + 17 Co 2 6.713625 9.516704 0.769671 -2.803079 + 18 Co 2 6.731242 9.515197 0.753562 -2.783955 + 19 Co 2 6.721328 9.517800 0.760871 -2.796472 + 20 Co 2 6.704671 9.511482 0.783846 -2.806811 + 21 Co 2 6.719550 9.511222 0.769229 -2.791672 + 22 Co 2 6.733079 9.515527 0.751393 -2.782448 + 23 Co 2 6.696721 9.518803 0.784476 -2.822082 + 24 Co 2 6.690068 9.502667 0.807264 -2.812599 + 25 Co 2 6.692881 9.513734 0.793384 -2.820853 + 26 Co 2 6.702917 9.508557 0.788526 -2.805640 + 27 Co 2 6.705378 9.513846 0.780777 -2.808468 + 28 Co 2 6.698457 9.510068 0.791475 -2.811611 + 29 Co 2 6.693217 9.504804 0.801979 -2.811587 + 30 Co 2 6.719443 9.519612 0.760945 -2.800168 + 31 Co 2 6.692040 9.496393 0.811566 -2.804353 + 32 Co 2 6.720820 9.515190 0.763990 -2.794370 + 33 O 1 3.374482 3.386872 -0.761354 -0.012390 + 34 O 1 3.390819 3.384913 -0.775732 0.005907 + 35 O 1 3.379355 3.391410 -0.770765 -0.012054 + 36 O 1 3.358115 3.391379 -0.749494 -0.033264 + 37 O 1 3.381360 3.377175 -0.758535 0.004184 + 38 O 1 3.376421 3.395963 -0.772384 -0.019542 + 39 O 1 3.368922 3.394003 -0.762925 -0.025080 + 40 O 1 3.376931 3.379321 -0.756252 -0.002390 + 41 O 1 3.393148 3.375056 -0.768204 0.018093 + 42 O 1 3.382617 3.379256 -0.761874 0.003361 + 43 O 1 3.378459 3.386230 -0.764689 -0.007771 + 44 O 1 3.386732 3.369732 -0.756465 0.017000 + 45 O 1 3.380012 3.379915 -0.759927 0.000097 + 46 O 1 3.376506 3.383941 -0.760447 -0.007435 + 47 O 1 3.385014 3.371025 -0.756038 0.013989 + 48 O 1 3.374363 3.379976 -0.754339 -0.005614 + 49 Co 3 9.505299 6.726638 0.768063 2.778661 + 50 Co 3 9.504809 6.725863 0.769327 2.778946 + 51 Co 3 9.517992 6.740781 0.741226 2.777211 + 52 Co 3 9.505137 6.732828 0.762035 2.772309 + 53 Co 3 9.512460 6.731539 0.756001 2.780921 + 54 Co 3 9.511912 6.732057 0.756031 2.779855 + 55 Co 3 9.513040 6.737190 0.749770 2.775850 + 56 Co 3 9.509552 6.731917 0.758531 2.777635 + 57 Co 3 9.508459 6.740019 0.751522 2.768440 + 58 Co 3 9.504513 6.726818 0.768668 2.777695 + 59 Co 3 9.510178 6.725790 0.764032 2.784388 + 60 Co 3 9.511510 6.732642 0.755847 2.778868 + 61 Co 3 9.508825 6.733294 0.757881 2.775531 + 62 Co 3 9.507577 6.725994 0.766430 2.781583 + 63 Co 3 9.511382 6.731885 0.756733 2.779497 + 64 Co 3 9.514489 6.744386 0.741125 2.770103 + 65 O 1 3.370158 3.381133 -0.751291 -0.010975 + 66 O 1 3.374434 3.385553 -0.759987 -0.011118 + 67 O 1 3.396583 3.347912 -0.744495 0.048671 + 68 O 1 3.364324 3.385760 -0.750083 -0.021436 + 69 O 1 3.363344 3.382502 -0.745846 -0.019158 + 70 O 1 3.371992 3.384647 -0.756638 -0.012655 + 71 O 1 3.395672 3.382295 -0.777967 0.013377 + 72 O 1 3.384363 3.370418 -0.754780 0.013945 + 73 O 1 3.372192 3.386368 -0.758560 -0.014176 + 74 O 1 3.373925 3.385751 -0.759676 -0.011826 + 75 O 1 3.369805 3.375529 -0.745334 -0.005725 + 76 O 1 3.385662 3.374002 -0.759664 0.011661 + 77 O 1 3.376619 3.376825 -0.753444 -0.000206 + 78 O 1 3.381968 3.367299 -0.749267 0.014668 + 79 O 1 3.384012 3.378675 -0.762687 0.005336 + 80 O 1 3.377185 3.385543 -0.762728 -0.008358 + 81 Co 2 6.735902 9.513628 0.750470 -2.777727 + 82 Co 2 6.722569 9.506523 0.770908 -2.783954 + 83 Co 2 6.736746 9.512097 0.751157 -2.775350 + 84 Co 2 6.737696 9.512534 0.749770 -2.774838 + 85 Co 2 6.728570 9.511481 0.759950 -2.782911 + 86 Co 2 6.738215 9.510730 0.751055 -2.772515 + 87 Co 2 6.742124 9.518526 0.739350 -2.776403 + 88 Co 2 6.732987 9.508297 0.758716 -2.775310 + 89 Co 2 6.737776 9.515189 0.747035 -2.777413 + 90 Co 2 6.735715 9.503312 0.760973 -2.767597 + 91 Co 2 6.735885 9.509869 0.754246 -2.773984 + 92 Co 2 6.728548 9.507505 0.763947 -2.778957 + 93 Co 2 6.729241 9.503906 0.766853 -2.774665 + 94 Co 2 6.738459 9.517237 0.744304 -2.778778 + 95 Co 2 6.727939 9.511480 0.760581 -2.783540 + 96 Co 2 6.736559 9.513399 0.750042 -2.776840 + 97 O 1 3.380675 3.379976 -0.760651 0.000698 + 98 O 1 3.378948 3.371364 -0.750312 0.007584 + 99 O 1 3.379349 3.388157 -0.767507 -0.008808 + 100 O 1 3.378189 3.374995 -0.753184 0.003193 + 101 O 1 3.386015 3.365710 -0.751725 0.020305 + 102 O 1 3.387920 3.373183 -0.761103 0.014737 + 103 O 1 3.372152 3.380500 -0.752652 -0.008348 + 104 O 1 3.384037 3.375127 -0.759165 0.008910 + 105 O 1 3.379909 3.372833 -0.752742 0.007075 + 106 O 1 3.385344 3.379519 -0.764863 0.005826 + 107 O 1 3.369817 3.376891 -0.746708 -0.007074 + 108 O 1 3.377080 3.385054 -0.762134 -0.007974 + 109 O 1 3.377165 3.385738 -0.762903 -0.008573 + 110 O 1 3.385212 3.363108 -0.748320 0.022104 + 111 O 1 3.380581 3.377351 -0.757932 0.003230 + 112 O 1 3.371483 3.391961 -0.763444 -0.020477 + 113 Co 3 9.515116 6.716107 0.768777 2.799009 + 114 Co 3 9.507170 6.688034 0.804796 2.819136 + 115 Co 3 9.510591 6.699609 0.789801 2.810982 + 116 Co 3 9.514892 6.715715 0.769393 2.799177 + 117 Co 3 9.516869 6.710740 0.772391 2.806128 + 118 Co 3 9.523184 6.718042 0.758775 2.805142 + 119 Co 3 9.514702 6.696383 0.788915 2.818319 + 120 Co 3 9.516696 6.720911 0.762393 2.795785 + 121 Co 3 9.515767 6.720713 0.763520 2.795054 + 122 Co 3 9.506352 6.701476 0.792172 2.804876 + 123 Co 3 9.514147 6.711566 0.774287 2.802581 + 124 Co 3 9.500482 6.697989 0.801529 2.802493 + 125 Co 3 9.512363 6.724601 0.763036 2.787763 + 126 Co 3 9.524378 6.728768 0.746854 2.795610 + 127 Co 3 9.511977 6.712283 0.775740 2.799695 + 128 Co 3 9.521257 6.714636 0.764107 2.806622 + 129 O 1 3.315112 3.261972 -0.577084 0.053140 + 130 O 1 3.305240 3.228309 -0.533549 0.076932 + 131 O 1 3.291295 3.212178 -0.503473 0.079117 + 132 O 1 3.295438 3.223453 -0.518891 0.071985 + 133 O 1 3.322592 3.233946 -0.556538 0.088647 + 134 O 1 3.293210 3.214872 -0.508082 0.078338 + 135 O 1 3.312197 3.242052 -0.554249 0.070145 + 136 O 1 3.288792 3.201730 -0.490522 0.087063 + 137 O 1 3.275562 3.198579 -0.474140 0.076983 + 138 O 1 3.292929 3.213136 -0.506065 0.079793 + 139 O 1 3.305067 3.220622 -0.525689 0.084446 + 140 O 1 3.290729 3.209854 -0.500583 0.080875 + 141 O 1 3.304059 3.224703 -0.528762 0.079356 + 142 O 1 3.294846 3.237773 -0.532619 0.057074 + 143 O 1 3.288839 3.232135 -0.520974 0.056705 + 144 O 1 3.283713 3.187726 -0.471438 0.095987 + 145 H 4 0.418263 0.419940 0.161797 -0.001678 + 146 H 4 0.418183 0.422524 0.159294 -0.004341 + 147 H 4 0.436456 0.443869 0.119675 -0.007414 + 148 H 4 0.413758 0.421698 0.164544 -0.007940 + 149 H 4 0.415121 0.423233 0.161646 -0.008111 + 150 H 4 0.431267 0.436399 0.132334 -0.005131 + 151 H 4 0.434742 0.438219 0.127039 -0.003476 + 152 H 4 0.440098 0.442497 0.117406 -0.002399 + 153 H 4 0.426484 0.429435 0.144080 -0.002951 + 154 H 4 0.412098 0.417457 0.170445 -0.005359 + 155 H 4 0.421029 0.427723 0.151248 -0.006694 + 156 H 4 0.420763 0.429380 0.149856 -0.008617 + 157 H 4 0.427027 0.435085 0.137888 -0.008059 + 158 H 4 0.411362 0.418360 0.170278 -0.006998 + 159 H 4 0.430922 0.440423 0.128655 -0.009501 + 160 H 4 0.436405 0.442099 0.121497 -0.005694 + 161 H 4 0.438771 0.433528 0.127701 0.005243 + 162 H 4 0.430548 0.425859 0.143592 0.004689 + 163 H 4 0.436207 0.433453 0.130340 0.002755 + 164 H 4 0.428112 0.421887 0.150002 0.006225 + 165 H 4 0.416430 0.410137 0.173433 0.006292 + 166 H 4 0.428151 0.420946 0.150903 0.007205 + 167 H 4 0.422230 0.417733 0.160037 0.004497 + 168 H 4 0.431973 0.425846 0.142181 0.006126 + 169 H 4 0.440289 0.430735 0.128976 0.009554 + 170 H 4 0.444883 0.438284 0.116833 0.006600 + 171 H 4 0.418798 0.411322 0.169880 0.007475 + 172 H 4 0.420872 0.418000 0.161128 0.002872 + 173 H 4 0.426699 0.422170 0.151131 0.004530 + 174 H 4 0.447949 0.441062 0.110989 0.006887 + 175 H 4 0.445964 0.437324 0.116713 0.008640 + 176 H 4 0.428590 0.424132 0.147278 0.004458 + 177 O 1 3.170519 3.168008 -0.338527 0.002510 + 178 H 4 0.426519 0.426253 0.147228 0.000266 + 179 H 4 0.411120 0.408775 0.180105 0.002345 + 180 O 1 3.138022 3.138091 -0.276114 -0.000069 + 181 H 4 0.441414 0.441419 0.117167 -0.000004 + 182 H 4 0.418944 0.419031 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3.171450 3.171450 -0.342899 -0.000000 + 226 H 4 0.401770 0.401770 0.196459 0.000000 + 227 H 4 0.416905 0.416905 0.166189 -0.000000 + 228 O 1 3.163632 3.163627 -0.327259 0.000005 + 229 H 4 0.424513 0.424510 0.150977 0.000003 + 230 H 4 0.427834 0.427832 0.144334 0.000002 + 231 O 1 3.120665 3.120665 -0.241331 -0.000000 + 232 H 4 0.437288 0.437288 0.125424 -0.000000 + 233 H 4 0.431973 0.431973 0.136054 0.000000 + 234 O 1 3.159588 3.159588 -0.319177 0.000000 + 235 H 4 0.423557 0.423557 0.152885 -0.000000 + 236 H 4 0.420891 0.420891 0.158219 -0.000000 + 237 O 1 3.126756 3.126727 -0.253483 0.000029 + 238 H 4 0.425972 0.425969 0.148058 0.000003 + 239 H 4 0.429529 0.429496 0.140975 0.000033 + 240 O 1 3.146356 3.146541 -0.292898 -0.000185 + 241 H 4 0.441541 0.441565 0.116894 -0.000024 + 242 H 4 0.434715 0.434813 0.130472 -0.000098 + 243 O 1 3.179771 3.176022 -0.355793 0.003750 + 244 H 4 0.422829 0.420978 0.156193 0.001850 + 245 H 4 0.448148 0.448051 0.103800 0.000097 + 246 O 1 3.139461 3.139461 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ATOMIC FORCES 0.00745607 0.00312314 0.00027743 0.00808850 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 20 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 451.68 411.79 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606568014E+05 -0.126606620563E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.1 0.00428269 -12568.3994085387 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.8 -12587.9176268820 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00256812 -12626.8235964700 -5.84E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.41E+00 3.7 -12645.2509108960 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.41E+00 7.3 0.00318145 -12646.4457410350 -1.96E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.17E+00 3.8 -12633.6023598501 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.17E+00 7.3 0.00170142 -12651.7948256519 -5.35E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.23E+00 3.7 -12656.1201911980 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.23E+00 7.3 0.00092582 -12656.4136454399 -4.62E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.25E+00 3.7 -12657.8826989678 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.25E+00 7.3 0.00052019 -12657.8855646582 -1.47E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.30E+00 3.8 -12658.4392542848 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.30E+00 7.3 0.00040273 -12658.4561267477 -5.71E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.31E+00 3.8 -12658.8148246586 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.31E+00 7.3 0.00031765 -12658.8153156096 -3.59E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.19E+00 3.7 -12658.8927033584 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.19E+00 7.3 0.00033384 -12658.9498507394 -1.35E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.23E+00 3.8 -12659.1246597894 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.23E+00 7.3 0.00029486 -12659.1298465922 -1.80E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.33E+00 3.7 -12659.3147491744 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.33E+00 7.3 0.00037372 -12659.3139647720 -1.84E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.85E-01 3.7 -12658.8676993076 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.85E-01 7.3 0.00034644 -12659.3806051603 -6.66E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.20E+00 3.7 -12659.4961397657 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.20E+00 7.3 0.00026070 -12659.5542017729 -1.74E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.17E+00 3.7 -12659.6348007459 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.17E+00 7.3 0.00024896 -12659.6375628279 -8.34E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.21E+00 3.7 -12659.7283859929 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.21E+00 7.3 0.00017820 -12659.7308105346 -9.32E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.25E+00 3.8 -12659.7831669628 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.25E+00 7.3 0.00020273 -12659.7840274793 -5.32E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.20E+00 3.8 -12659.8415410843 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.20E+00 7.4 0.00017587 -12659.8438278480 -5.98E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.27E+00 3.8 -12659.9002125242 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.27E+00 7.3 0.00018187 -12659.9037317939 -5.99E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.19E+00 3.8 -12659.9400499959 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.19E+00 7.3 0.00017027 -12659.9499602840 -4.62E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.20E+00 3.8 -12659.9901925648 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.20E+00 7.3 0.00015620 -12659.9902120858 -4.03E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.29E+00 3.7 -12660.0351330844 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.29E+00 7.3 0.00016877 -12660.0419510546 -5.17E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.22E+00 3.7 -12660.0851719335 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.22E+00 7.3 0.00018289 -12660.0914262076 -4.95E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.17E+00 3.7 -12660.1271098923 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.17E+00 7.3 0.00018392 -12660.1338176803 -4.24E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.20E+00 3.7 -12660.1793875649 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.20E+00 7.3 0.00017286 -12660.1804684147 -4.67E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.17E+00 3.7 -12660.2166935994 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.17E+00 7.3 0.00014671 -12660.2173721694 -3.69E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.25E+00 3.8 -12660.2526052416 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000474135138 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6638.45517433574423 + Hartree energy: 5807.89389034664600 + Exchange-correlation energy: -1762.57329413218599 + Dispersion energy: -1.38964699481397 + + DFT+U energy: -0.55958789567709 + + Total energy: -12660.25260524163059 + + outer SCF iter = 1 RMS gradient = 0.15E-03 energy = -12660.2526052416 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.3 0.00034218 -12660.2555866295 -3.82E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.14E+00 3.7 -12660.3505327598 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.14E+00 7.3 0.00058831 -12660.3681638869 -1.13E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.43E-01 3.7 -12659.9673551734 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.43E-01 7.3 0.00045193 -12660.4560851088 -8.79E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.68E-01 3.7 -12660.5327738063 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.68E-01 7.3 0.00032729 -12660.5443181348 -8.82E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.66E-01 3.7 -12660.5943940052 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.66E-01 7.3 0.00025740 -12660.5944222827 -5.01E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.60E-01 3.7 -12660.6227838700 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.60E-01 7.3 0.00018487 -12660.6230359231 -2.86E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.57E-01 3.7 -12660.6369830180 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.57E-01 7.3 0.00015593 -12660.6370281632 -1.40E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.62E-01 3.7 -12660.6477158421 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.62E-01 7.3 0.00011226 -12660.6477732148 -1.07E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.49E-01 3.7 -12660.6518838622 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.49E-01 7.3 0.00006450 -12660.6521829818 -4.41E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.73E-01 3.8 -12660.6541219928 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.73E-01 7.3 0.00005651 -12660.6543541064 -2.17E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.74E-01 3.7 -12660.6560387533 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.74E-01 7.3 0.00004712 -12660.6560389410 -1.68E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.63E-01 3.7 -12660.6570111998 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.63E-01 7.3 0.00003756 -12660.6570402407 -1.00E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.57E-01 3.7 -12660.6576066487 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.57E-01 7.3 0.00002853 -12660.6576135595 -5.73E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.60E-01 3.7 -12660.6579619688 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.60E-01 7.3 0.00002138 -12660.6579629581 -3.49E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.67E-01 3.7 -12660.6581789021 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.67E-01 7.3 0.00001693 -12660.6581810718 -2.18E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.72E-01 3.7 -12660.6583275279 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.72E-01 7.3 0.00001437 -12660.6583282743 -1.47E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.72E-01 3.7 -12660.6584338588 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.72E-01 7.3 0.00001231 -12660.6584338608 -1.06E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.60E-01 3.7 -12660.6584957709 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.60E-01 7.3 0.00001026 -12660.6584983679 -6.45E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.61E-01 3.7 -12660.6585444595 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.61E-01 7.3 0.00000855 -12660.6585444962 -4.61E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.66E-01 3.8 -12660.6585789727 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.66E-01 7.4 0.00000672 -12660.6585791737 -3.47E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.73E-01 3.7 -12660.6586026761 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.73E-01 7.3 0.00000527 -12660.6586028940 -2.37E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.69E-01 3.7 -12660.6586166053 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.69E-01 7.3 0.00000421 -12660.6586166551 -1.38E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.77E-01 3.7 -12660.6586262676 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.77E-01 7.3 0.00000353 -12660.6586263599 -9.70E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.64E-01 3.7 -12660.6586318084 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.64E-01 7.3 0.00000276 -12660.6586320362 -5.68E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.59E-01 3.7 -12660.6586352517 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.59E-01 7.3 0.00000226 -12660.6586352708 -3.23E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.57E-01 3.7 -12660.6586373399 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000474135138 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.49937326563122 + Hartree energy: 5808.48295678186878 + Exchange-correlation energy: -1762.56418744385451 + Dispersion energy: -1.38964699481397 + + DFT+U energy: -0.60799204742402 + + Total energy: -12660.65863733993501 + + outer SCF iter = 2 RMS gradient = 0.23E-05 energy = -12660.6586373399 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.4 0.00000181 -12660.6586373438 -2.07E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.47E-01 3.6 -12660.6586378839 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.47E-01 7.1 0.00000150 -12660.6586384358 -1.09E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.11E+00 3.6 -12660.6586396306 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.11E+00 7.1 0.00000146 -12660.6586402320 -1.80E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.57E-01 3.6 -12660.6586403200 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.57E-01 7.1 0.00000100 -12660.6586410976 -8.66E-07 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.67E-01 3.6 -12660.6586415692 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.67E-01 7.1 0.00000078 -12660.6586415806 -4.83E-07 + + *** SCF run converged in 9 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000474135138 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.49781243304278 + Hartree energy: 5808.48424401813463 + Exchange-correlation energy: -1762.56390976853118 + Dispersion energy: -1.38964699481397 + + DFT+U energy: -0.60800036709112 + + Total energy: -12660.65864158060322 + + outer SCF iter = 3 RMS gradient = 0.78E-06 energy = -12660.6586415806 + outer SCF loop converged in 3 iterations or 109 steps + + + Integrated absolute spin density : 180.0446539558 + Ideal and single determinant S**2 : 0.000000 94.565480 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.225444 3.306206 -0.531649 -0.080762 + 2 O 1 3.232274 3.312497 -0.544771 -0.080223 + 3 O 1 3.234936 3.291535 -0.526470 -0.056599 + 4 O 1 3.221375 3.286406 -0.507782 -0.065031 + 5 O 1 3.218087 3.286105 -0.504192 -0.068017 + 6 O 1 3.184509 3.293243 -0.477752 -0.108734 + 7 O 1 3.205074 3.296936 -0.502009 -0.091862 + 8 O 1 3.213131 3.296677 -0.509808 -0.083546 + 9 O 1 3.200392 3.286691 -0.487082 -0.086299 + 10 O 1 3.243960 3.315023 -0.558983 -0.071062 + 11 O 1 3.224327 3.311571 -0.535898 -0.087245 + 12 O 1 3.221007 3.289718 -0.510725 -0.068711 + 13 O 1 3.226232 3.286073 -0.512305 -0.059842 + 14 O 1 3.210149 3.286916 -0.497065 -0.076768 + 15 O 1 3.235974 3.295709 -0.531683 -0.059736 + 16 O 1 3.210215 3.283053 -0.493268 -0.072837 + 17 Co 2 6.702737 9.511576 0.785687 -2.808839 + 18 Co 2 6.734344 9.527315 0.738341 -2.792972 + 19 Co 2 6.719964 9.513517 0.766519 -2.793552 + 20 Co 2 6.712485 9.515261 0.772253 -2.802776 + 21 Co 2 6.734733 9.517778 0.747489 -2.783044 + 22 Co 2 6.725453 9.519273 0.755274 -2.793820 + 23 Co 2 6.729642 9.528367 0.741991 -2.798724 + 24 Co 2 6.713778 9.512584 0.773638 -2.798805 + 25 Co 2 6.692315 9.512883 0.794802 -2.820567 + 26 Co 2 6.714791 9.510911 0.774298 -2.796120 + 27 Co 2 6.699466 9.507635 0.792898 -2.808169 + 28 Co 2 6.708916 9.511230 0.779854 -2.802314 + 29 Co 2 6.718639 9.516737 0.764624 -2.798099 + 30 Co 2 6.701803 9.506250 0.791947 -2.804447 + 31 Co 2 6.708821 9.515473 0.775706 -2.806652 + 32 Co 2 6.714369 9.513434 0.772197 -2.799065 + 33 O 1 3.367951 3.384065 -0.752016 -0.016113 + 34 O 1 3.375791 3.370763 -0.746554 0.005028 + 35 O 1 3.382165 3.383619 -0.765784 -0.001454 + 36 O 1 3.377404 3.380590 -0.757994 -0.003186 + 37 O 1 3.369817 3.377879 -0.747696 -0.008062 + 38 O 1 3.379117 3.380393 -0.759511 -0.001276 + 39 O 1 3.380631 3.379437 -0.760068 0.001193 + 40 O 1 3.360868 3.394625 -0.755494 -0.033757 + 41 O 1 3.370578 3.382314 -0.752891 -0.011736 + 42 O 1 3.384944 3.377705 -0.762649 0.007238 + 43 O 1 3.370538 3.384496 -0.755034 -0.013959 + 44 O 1 3.376208 3.380373 -0.756581 -0.004166 + 45 O 1 3.371203 3.381669 -0.752872 -0.010466 + 46 O 1 3.381796 3.380525 -0.762321 0.001271 + 47 O 1 3.393355 3.370560 -0.763914 0.022795 + 48 O 1 3.380726 3.389292 -0.770018 -0.008567 + 49 Co 3 9.510752 6.735317 0.753931 2.775435 + 50 Co 3 9.511319 6.730660 0.758021 2.780659 + 51 Co 3 9.512749 6.727844 0.759407 2.784905 + 52 Co 3 9.509239 6.728234 0.762528 2.781005 + 53 Co 3 9.517971 6.741592 0.740437 2.776380 + 54 Co 3 9.505937 6.730936 0.763127 2.775001 + 55 Co 3 9.513111 6.738923 0.747966 2.774189 + 56 Co 3 9.512394 6.736393 0.751213 2.776001 + 57 Co 3 9.509293 6.727480 0.763228 2.781813 + 58 Co 3 9.504985 6.725489 0.769526 2.779496 + 59 Co 3 9.508813 6.729425 0.761762 2.779388 + 60 Co 3 9.515858 6.735028 0.749114 2.780831 + 61 Co 3 9.511137 6.735981 0.752881 2.775156 + 62 Co 3 9.511192 6.735212 0.753596 2.775979 + 63 Co 3 9.514575 6.741988 0.743437 2.772588 + 64 Co 3 9.512419 6.737729 0.749852 2.774689 + 65 O 1 3.369066 3.391784 -0.760850 -0.022717 + 66 O 1 3.378597 3.380138 -0.758735 -0.001541 + 67 O 1 3.401789 3.362497 -0.764285 0.039292 + 68 O 1 3.372240 3.386890 -0.759130 -0.014650 + 69 O 1 3.382593 3.372334 -0.754927 0.010259 + 70 O 1 3.381691 3.370486 -0.752177 0.011205 + 71 O 1 3.369378 3.376556 -0.745934 -0.007177 + 72 O 1 3.370610 3.382617 -0.753226 -0.012007 + 73 O 1 3.373182 3.378606 -0.751788 -0.005424 + 74 O 1 3.376000 3.384152 -0.760153 -0.008152 + 75 O 1 3.385286 3.374536 -0.759822 0.010750 + 76 O 1 3.396999 3.368184 -0.765182 0.028815 + 77 O 1 3.360870 3.387785 -0.748655 -0.026915 + 78 O 1 3.375753 3.376142 -0.751895 -0.000390 + 79 O 1 3.376883 3.381123 -0.758006 -0.004240 + 80 O 1 3.371847 3.380648 -0.752495 -0.008801 + 81 Co 2 6.729646 9.506966 0.763388 -2.777320 + 82 Co 2 6.731925 9.509624 0.758452 -2.777699 + 83 Co 2 6.742037 9.517115 0.740848 -2.775078 + 84 Co 2 6.730359 9.505710 0.763931 -2.775351 + 85 Co 2 6.737065 9.514292 0.748643 -2.777226 + 86 Co 2 6.740155 9.512184 0.747660 -2.772029 + 87 Co 2 6.725806 9.508968 0.765226 -2.783161 + 88 Co 2 6.727352 9.506053 0.766595 -2.778700 + 89 Co 2 6.731751 9.506486 0.761763 -2.774735 + 90 Co 2 6.734381 9.508864 0.756755 -2.774484 + 91 Co 2 6.736938 9.507967 0.755094 -2.771029 + 92 Co 2 6.729768 9.503988 0.766245 -2.774220 + 93 Co 2 6.741731 9.508383 0.749885 -2.766652 + 94 Co 2 6.730083 9.510263 0.759654 -2.780179 + 95 Co 2 6.737341 9.509955 0.752703 -2.772614 + 96 Co 2 6.742234 9.512937 0.744829 -2.770702 + 97 O 1 3.374583 3.378045 -0.752628 -0.003462 + 98 O 1 3.381757 3.385621 -0.767379 -0.003864 + 99 O 1 3.377711 3.385801 -0.763512 -0.008090 + 100 O 1 3.380225 3.376706 -0.756931 0.003520 + 101 O 1 3.380561 3.386093 -0.766654 -0.005532 + 102 O 1 3.383916 3.385490 -0.769407 -0.001574 + 103 O 1 3.379498 3.379574 -0.759072 -0.000076 + 104 O 1 3.380974 3.379876 -0.760850 0.001097 + 105 O 1 3.382809 3.366588 -0.749397 0.016221 + 106 O 1 3.394884 3.365183 -0.760067 0.029702 + 107 O 1 3.375036 3.378186 -0.753222 -0.003151 + 108 O 1 3.376045 3.389320 -0.765365 -0.013276 + 109 O 1 3.368234 3.391091 -0.759325 -0.022856 + 110 O 1 3.389710 3.376056 -0.765766 0.013653 + 111 O 1 3.376517 3.384108 -0.760625 -0.007592 + 112 O 1 3.368540 3.388053 -0.756593 -0.019513 + 113 Co 3 9.517899 6.704932 0.777169 2.812968 + 114 Co 3 9.504394 6.687979 0.807626 2.816415 + 115 Co 3 9.519199 6.713935 0.766866 2.805264 + 116 Co 3 9.508502 6.709356 0.782142 2.799146 + 117 Co 3 9.517477 6.716406 0.766116 2.801071 + 118 Co 3 9.514540 6.715958 0.769502 2.798582 + 119 Co 3 9.505724 6.697674 0.796602 2.808050 + 120 Co 3 9.501150 6.691820 0.807030 2.809331 + 121 Co 3 9.516995 6.729767 0.753239 2.787228 + 122 Co 3 9.510647 6.706314 0.783040 2.804333 + 123 Co 3 9.513708 6.711876 0.774417 2.801832 + 124 Co 3 9.507016 6.710026 0.782958 2.796991 + 125 Co 3 9.508784 6.712202 0.779013 2.796582 + 126 Co 3 9.517715 6.719225 0.763061 2.798490 + 127 Co 3 9.502098 6.688334 0.809568 2.813765 + 128 Co 3 9.525354 6.729217 0.745429 2.796137 + 129 O 1 3.312549 3.248334 -0.560883 0.064215 + 130 O 1 3.311565 3.214821 -0.526386 0.096745 + 131 O 1 3.274677 3.195017 -0.469694 0.079661 + 132 O 1 3.297321 3.253827 -0.551147 0.043494 + 133 O 1 3.313225 3.215834 -0.529059 0.097391 + 134 O 1 3.280428 3.189726 -0.470154 0.090702 + 135 O 1 3.292176 3.242779 -0.534955 0.049397 + 136 O 1 3.277227 3.207647 -0.484875 0.069580 + 137 O 1 3.294249 3.215070 -0.509319 0.079179 + 138 O 1 3.305770 3.221721 -0.527491 0.084049 + 139 O 1 3.296868 3.207670 -0.504538 0.089198 + 140 O 1 3.317734 3.222454 -0.540187 0.095280 + 141 O 1 3.289178 3.206065 -0.495243 0.083113 + 142 O 1 3.312840 3.252448 -0.565288 0.060392 + 143 O 1 3.286954 3.213473 -0.500427 0.073482 + 144 O 1 3.296276 3.217632 -0.513908 0.078644 + 145 H 4 0.436572 0.442248 0.121180 -0.005676 + 146 H 4 0.419759 0.423185 0.157056 -0.003425 + 147 H 4 0.457934 0.459389 0.082677 -0.001455 + 148 H 4 0.432039 0.440959 0.127002 -0.008921 + 149 H 4 0.416627 0.424597 0.158776 -0.007969 + 150 H 4 0.419598 0.422012 0.158390 -0.002415 + 151 H 4 0.425028 0.429969 0.145002 -0.004941 + 152 H 4 0.421086 0.423791 0.155123 -0.002706 + 153 H 4 0.423929 0.428011 0.148060 -0.004082 + 154 H 4 0.421452 0.426689 0.151859 -0.005237 + 155 H 4 0.422789 0.429716 0.147495 -0.006927 + 156 H 4 0.426925 0.435255 0.137820 -0.008330 + 157 H 4 0.433569 0.441022 0.125410 -0.007453 + 158 H 4 0.441436 0.448389 0.110175 -0.006954 + 159 H 4 0.438539 0.444647 0.116813 -0.006108 + 160 H 4 0.430259 0.438424 0.131317 -0.008165 + 161 H 4 0.426154 0.421115 0.152730 0.005039 + 162 H 4 0.437815 0.432469 0.129716 0.005346 + 163 H 4 0.436734 0.434104 0.129162 0.002630 + 164 H 4 0.444479 0.436939 0.118582 0.007540 + 165 H 4 0.415833 0.408427 0.175740 0.007406 + 166 H 4 0.438817 0.435566 0.125616 0.003251 + 167 H 4 0.449214 0.444618 0.106168 0.004596 + 168 H 4 0.446001 0.438145 0.115854 0.007856 + 169 H 4 0.437086 0.428870 0.134044 0.008216 + 170 H 4 0.426410 0.420794 0.152796 0.005616 + 171 H 4 0.426066 0.417601 0.156333 0.008465 + 172 H 4 0.413742 0.409564 0.176694 0.004178 + 173 H 4 0.441819 0.434218 0.123962 0.007601 + 174 H 4 0.416668 0.406835 0.176497 0.009833 + 175 H 4 0.441887 0.434561 0.123551 0.007326 + 176 H 4 0.434968 0.429687 0.135344 0.005281 + 177 O 1 3.166573 3.163722 -0.330295 0.002852 + 178 H 4 0.428604 0.428445 0.142951 0.000159 + 179 H 4 0.421038 0.419220 0.159742 0.001817 + 180 O 1 3.177278 3.177347 -0.354624 -0.000069 + 181 H 4 0.418822 0.418823 0.162355 -0.000001 + 182 H 4 0.401623 0.401717 0.196659 -0.000094 + 183 O 1 3.166170 3.162814 -0.328984 0.003356 + 184 H 4 0.424604 0.423340 0.152056 0.001264 + 185 H 4 0.430479 0.430310 0.139211 0.000170 + 186 O 1 3.165676 3.165605 -0.331280 0.000071 + 187 H 4 0.419964 0.419949 0.160087 0.000016 + 188 H 4 0.424440 0.424424 0.151137 0.000016 + 189 O 1 3.160658 3.160657 -0.321315 0.000000 + 190 H 4 0.412820 0.412820 0.174361 0.000000 + 191 H 4 0.411737 0.411737 0.176526 -0.000000 + 192 O 1 3.181131 3.181131 -0.362262 0.000001 + 193 H 4 0.419757 0.419757 0.160486 -0.000000 + 194 H 4 0.426934 0.426934 0.146131 -0.000000 + 195 O 1 3.123869 3.123869 -0.247739 0.000000 + 196 H 4 0.412481 0.412481 0.175037 -0.000000 + 197 H 4 0.428683 0.428683 0.142635 -0.000000 + 198 O 1 3.161289 3.160597 -0.321886 0.000693 + 199 H 4 0.425834 0.425608 0.148558 0.000226 + 200 H 4 0.423509 0.423468 0.153023 0.000040 + 201 O 1 3.145509 3.145523 -0.291032 -0.000014 + 202 H 4 0.417000 0.417002 0.165998 -0.000002 + 203 H 4 0.423842 0.423843 0.152315 -0.000001 + 204 O 1 3.129247 3.129142 -0.258388 0.000105 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0.438029 0.438030 0.123941 -0.000001 + 227 H 4 0.413030 0.413031 0.173939 -0.000000 + 228 O 1 3.153231 3.153228 -0.306459 0.000003 + 229 H 4 0.429828 0.429820 0.140353 0.000008 + 230 H 4 0.423013 0.423012 0.153976 0.000001 + 231 O 1 3.148564 3.148562 -0.297127 0.000002 + 232 H 4 0.422794 0.422795 0.154411 -0.000000 + 233 H 4 0.435284 0.435286 0.129430 -0.000001 + 234 O 1 3.140459 3.140458 -0.280917 0.000000 + 235 H 4 0.436455 0.436455 0.127090 -0.000000 + 236 H 4 0.436405 0.436405 0.127190 0.000000 + 237 O 1 3.147874 3.147831 -0.295705 0.000043 + 238 H 4 0.408470 0.408468 0.183062 0.000002 + 239 H 4 0.424296 0.424247 0.151457 0.000049 + 240 O 1 3.124781 3.125015 -0.249796 -0.000234 + 241 H 4 0.431484 0.431627 0.136889 -0.000143 + 242 H 4 0.429214 0.429258 0.141528 -0.000044 + 243 O 1 3.164906 3.162670 -0.327576 0.002236 + 244 H 4 0.419455 0.417637 0.162908 0.001818 + 245 H 4 0.438980 0.438810 0.122210 0.000171 + 246 O 1 3.148614 3.148613 -0.297227 0.000000 + 247 H 4 0.428801 0.428801 0.142399 -0.000000 + 248 H 4 0.422063 0.422064 0.155873 -0.000000 + 249 O 1 3.142828 3.142828 -0.285656 -0.000000 + 250 H 4 0.439686 0.439686 0.120629 -0.000000 + 251 H 4 0.417203 0.417204 0.165593 -0.000000 + 252 O 1 3.139322 3.139321 -0.278643 0.000000 + 253 H 4 0.431350 0.431350 0.137300 -0.000000 + 254 H 4 0.422525 0.422526 0.154949 -0.000000 + 255 O 1 3.169116 3.169116 -0.338232 0.000000 + 256 H 4 0.417771 0.417771 0.164458 -0.000000 + 257 H 4 0.411245 0.411245 0.177510 -0.000000 + 258 O 1 3.158380 3.158380 -0.316759 0.000000 + 259 H 4 0.417931 0.417931 0.164138 0.000000 + 260 H 4 0.431658 0.431658 0.136684 -0.000000 + 261 O 1 3.144824 3.144824 -0.289649 -0.000000 + 262 H 4 0.433517 0.433516 0.132967 0.000000 + 263 H 4 0.420868 0.420868 0.158264 0.000000 + 264 O 1 3.168145 3.168144 -0.336289 0.000000 + 265 H 4 0.427441 0.427441 0.145119 -0.000000 + 266 H 4 0.415952 0.415952 0.168095 0.000000 + 267 O 1 3.158748 3.158750 -0.317499 -0.000002 + 268 H 4 0.428014 0.428015 0.143971 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H 0.00057463 0.00175225 -0.00719026 + 513 1 O -0.00841866 0.01968132 -0.00608263 + 514 4 H 0.00467474 0.00427797 -0.00691872 + 515 4 H 0.00770256 -0.01838263 0.00925302 + 516 1 O -0.03641296 -0.02331357 -0.00071559 + 517 4 H 0.02704977 0.00631495 -0.01019187 + 518 4 H 0.01069939 0.01404589 0.01154911 + 519 1 O -0.02609390 0.02500573 -0.01449711 + 520 4 H 0.02664592 -0.01399716 0.01146078 + 521 4 H -0.00142849 -0.00539767 -0.00112426 + 522 1 O 0.00436491 0.02748153 0.01584395 + 523 4 H -0.00106939 -0.02477914 0.00968017 + 524 4 H -0.00712961 -0.00870340 -0.01933077 + 525 1 O 0.00494670 -0.03638855 0.00946709 + 526 4 H 0.00622546 0.01447049 0.00173573 + 527 4 H -0.01583843 0.02408835 -0.00287803 + 528 1 O 0.00573449 -0.01434291 -0.02664372 + 529 4 H -0.00384963 0.01651892 0.00269717 + 530 4 H -0.00689783 -0.00549423 0.02678990 + 531 1 O -0.02160734 0.03124710 -0.01058871 + 532 4 H -0.00335691 -0.00052941 0.00136863 + 533 4 H 0.02103175 -0.02594588 0.00255439 + SUM OF ATOMIC FORCES 0.00077389 0.00109781 -0.00262547 0.00294910 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 21 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 623.02 422.36 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606586418E+05 -0.126606618856E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.1 0.00414132 -12571.7523477101 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.8 -12590.1896231227 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00245285 -12627.9939617341 -5.62E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.45E+00 3.7 -12645.6755487696 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.45E+00 7.3 0.00229151 -12647.4479708784 -1.95E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.23E+00 3.7 -12648.8402281910 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.23E+00 7.3 0.00166705 -12652.6570406403 -5.21E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.18E+00 3.8 -12655.7607868760 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.18E+00 7.3 0.00102736 -12655.6171920772 -2.96E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.35E+00 3.7 -12657.6938137462 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.35E+00 7.3 0.00100597 -12657.7985459333 -2.18E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.99E-01 3.7 -12656.0190554840 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.99E-01 7.4 0.00105043 -12658.1135234056 -3.15E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.16E+00 3.7 -12659.1963584446 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.16E+00 7.3 0.00048466 -12659.3839388522 -1.27E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.24E+00 3.7 -12659.7474375633 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.24E+00 7.3 0.00063325 -12659.7896922771 -4.06E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.93E-01 3.7 -12659.3494444511 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.93E-01 7.3 0.00034659 -12660.0531633124 -2.63E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.22E+00 3.7 -12660.1790169262 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.22E+00 7.3 0.00033886 -12660.2414878647 -1.88E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.99E-01 3.7 -12660.2022191997 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.99E-01 7.3 0.00025965 -12660.3223841268 -8.09E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.24E+00 3.7 -12660.3983683763 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.24E+00 7.3 0.00022256 -12660.4359187527 -1.14E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.21E+00 3.8 -12660.5060515778 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.21E+00 7.3 0.00026638 -12660.5073110553 -7.14E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.13E+00 3.7 -12660.5414779276 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.13E+00 7.3 0.00015160 -12660.5704831816 -6.32E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.21E+00 3.7 -12660.5995027319 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.21E+00 7.3 0.00012949 -12660.6051394853 -3.47E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.11E+00 3.7 -12660.6054490766 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.11E+00 7.3 0.00009697 -12660.6177187217 -1.26E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.19E+00 3.7 -12660.6282100956 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.19E+00 7.4 0.00007305 -12660.6308608674 -1.31E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.21E+00 3.7 -12660.6389469947 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.21E+00 7.3 0.00009240 -12660.6389969147 -8.14E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.15E+00 3.8 -12660.6461454100 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.15E+00 7.3 0.00006825 -12660.6479302156 -8.93E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.25E+00 3.7 -12660.6548287974 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.25E+00 7.3 0.00007158 -12660.6563388037 -8.41E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.14E+00 3.7 -12660.6587251174 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.14E+00 7.3 0.00006830 -12660.6616624214 -5.32E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.21E+00 3.7 -12660.6680075930 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.21E+00 7.3 0.00005276 -12660.6686934883 -7.03E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.15E+00 3.7 -12660.6711455927 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.15E+00 7.3 0.00005388 -12660.6716444841 -2.95E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.16E+00 3.7 -12660.6748859113 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.16E+00 7.3 0.00004122 -12660.6748915514 -3.25E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.21E+00 3.7 -12660.6772460873 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000445591919 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.31368301781549 + Hartree energy: 5808.60583823003071 + Exchange-correlation energy: -1762.50532489992634 + Dispersion energy: -1.38920039486139 + + DFT+U energy: -0.62310085361775 + + Total energy: -12660.67724608733624 + + outer SCF iter = 1 RMS gradient = 0.41E-04 energy = -12660.6772460873 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.5 0.00008414 -12660.6773861432 -2.49E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.17E+00 3.6 -12660.6835505769 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.17E+00 7.1 0.00009452 -12660.6858592773 -8.47E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.68E-01 3.6 -12660.6807596991 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.68E-01 7.1 0.00006290 -12660.6901735788 -4.31E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.63E-01 3.6 -12660.6919303096 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.63E-01 7.2 0.00003806 -12660.6919424433 -1.77E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.65E-01 3.6 -12660.6926112990 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.65E-01 7.1 0.00002431 -12660.6926120357 -6.70E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.65E-01 3.6 -12660.6928864245 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.65E-01 7.1 0.00001564 -12660.6928864297 -2.74E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.68E-01 3.6 -12660.6930047360 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.68E-01 7.1 0.00001039 -12660.6930049403 -1.19E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.74E-01 3.6 -12660.6930617073 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.74E-01 7.1 0.00000768 -12660.6930621417 -5.72E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.70E-01 3.6 -12660.6930914956 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.70E-01 7.1 0.00000539 -12660.6930916087 -2.95E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.70E-01 3.6 -12660.6931062090 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.70E-01 7.1 0.00000411 -12660.6931062097 -1.46E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.79E-01 3.6 -12660.6931156682 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.79E-01 7.1 0.00000321 -12660.6931157861 -9.58E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.69E-01 3.6 -12660.6931208086 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.69E-01 7.1 0.00000219 -12660.6931209074 -5.12E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.71E-01 3.6 -12660.6931233357 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.71E-01 7.1 0.00000167 -12660.6931233363 -2.43E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.80E-01 3.6 -12660.6931249145 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.80E-01 7.1 0.00000136 -12660.6931249364 -1.60E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.76E-01 3.6 -12660.6931259410 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.76E-01 7.2 0.00000102 -12660.6931259436 -1.01E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.71E-01 3.6 -12660.6931264705 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.71E-01 7.1 0.00000069 -12660.6931264729 -5.29E-07 + + *** SCF run converged in 31 steps *** + + + Electronic density on regular grids: -2552.0000000006 -0.0000000006 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000007 + Total charge density g-space grids: -0.0000000007 + + Overlap energy of the core charge distribution: 0.00000445591919 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.25051401237397 + Hartree energy: 5808.64592001130040 + Exchange-correlation energy: -1762.49689853802124 + Dispersion energy: -1.38920039486139 + + DFT+U energy: -0.62432037689621 + + Total energy: -12660.69312647287916 + + outer SCF iter = 2 RMS gradient = 0.69E-06 energy = -12660.6931264729 + outer SCF loop converged in 2 iterations or 81 steps + + + Integrated absolute spin density : 180.0040772839 + Ideal and single determinant S**2 : 0.000000 94.548545 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.233201 3.316425 -0.549627 -0.083224 + 2 O 1 3.176824 3.280357 -0.457181 -0.103533 + 3 O 1 3.211186 3.288207 -0.499393 -0.077021 + 4 O 1 3.229149 3.295609 -0.524757 -0.066460 + 5 O 1 3.217460 3.303806 -0.521265 -0.086346 + 6 O 1 3.190588 3.288963 -0.479550 -0.098375 + 7 O 1 3.211613 3.293739 -0.505352 -0.082126 + 8 O 1 3.190191 3.279743 -0.469934 -0.089552 + 9 O 1 3.241885 3.276843 -0.518729 -0.034958 + 10 O 1 3.256435 3.304031 -0.560466 -0.047596 + 11 O 1 3.227912 3.301324 -0.529236 -0.073413 + 12 O 1 3.210734 3.287501 -0.498235 -0.076767 + 13 O 1 3.224600 3.293765 -0.518365 -0.069165 + 14 O 1 3.241679 3.303433 -0.545113 -0.061754 + 15 O 1 3.219036 3.280831 -0.499868 -0.061795 + 16 O 1 3.239459 3.312569 -0.552028 -0.073111 + 17 Co 2 6.718930 9.518283 0.762787 -2.799353 + 18 Co 2 6.714781 9.512883 0.772336 -2.798101 + 19 Co 2 6.712919 9.511649 0.775432 -2.798730 + 20 Co 2 6.723502 9.521012 0.755486 -2.797510 + 21 Co 2 6.712494 9.516870 0.770636 -2.804376 + 22 Co 2 6.717513 9.515846 0.766641 -2.798333 + 23 Co 2 6.719655 9.531200 0.749144 -2.811545 + 24 Co 2 6.716994 9.509040 0.773966 -2.792046 + 25 Co 2 6.705135 9.520726 0.774138 -2.815591 + 26 Co 2 6.712927 9.514177 0.772896 -2.801250 + 27 Co 2 6.685483 9.505431 0.809085 -2.819948 + 28 Co 2 6.718788 9.513714 0.767499 -2.794926 + 29 Co 2 6.698146 9.505547 0.796307 -2.807401 + 30 Co 2 6.699241 9.508894 0.791865 -2.809653 + 31 Co 2 6.706170 9.512574 0.781256 -2.806404 + 32 Co 2 6.704799 9.507849 0.787353 -2.803050 + 33 O 1 3.383593 3.386260 -0.769853 -0.002668 + 34 O 1 3.377797 3.382756 -0.760553 -0.004959 + 35 O 1 3.374444 3.397757 -0.772202 -0.023313 + 36 O 1 3.362969 3.396812 -0.759781 -0.033842 + 37 O 1 3.370738 3.376476 -0.747214 -0.005738 + 38 O 1 3.380315 3.384311 -0.764627 -0.003996 + 39 O 1 3.387780 3.353582 -0.741362 0.034198 + 40 O 1 3.375553 3.377366 -0.752919 -0.001813 + 41 O 1 3.383240 3.360064 -0.743305 0.023176 + 42 O 1 3.388745 3.369700 -0.758445 0.019045 + 43 O 1 3.374506 3.378556 -0.753062 -0.004050 + 44 O 1 3.385735 3.371397 -0.757131 0.014338 + 45 O 1 3.370404 3.372217 -0.742622 -0.001813 + 46 O 1 3.377519 3.389672 -0.767191 -0.012154 + 47 O 1 3.372586 3.385442 -0.758027 -0.012856 + 48 O 1 3.382389 3.376369 -0.758758 0.006020 + 49 Co 3 9.514819 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!-----------------------------------------------------------------------------! + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -12660.693126694113744 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 O -0.00903046 -0.00398074 0.02753564 + 2 1 O 0.00225963 -0.00714506 -0.02458648 + 3 1 O -0.00739661 -0.01438805 0.02229609 + 4 1 O 0.00587826 -0.00308886 0.01275086 + 5 1 O 0.02087842 -0.00275418 -0.01864113 + 6 1 O -0.00981909 0.02098820 0.00262817 + 7 1 O -0.02096568 -0.01828501 0.00021373 + 8 1 O 0.01151211 -0.01864460 -0.02005250 + 9 1 O -0.02115056 -0.01057222 0.01074036 + 10 1 O -0.01801537 -0.00026918 -0.00861730 + 11 1 O -0.00242481 -0.00222196 -0.03806635 + 12 1 O 0.02122275 -0.00774230 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-0.02378619 + 529 4 H -0.00092402 0.00404975 0.00284059 + 530 4 H 0.00492694 -0.00794064 0.01894119 + 531 1 O -0.00017767 -0.02362838 -0.00862837 + 532 4 H 0.00328340 0.00774153 -0.00025954 + 533 4 H -0.00335858 0.01384704 0.00464180 + SUM OF ATOMIC FORCES 0.00336081 -0.00086322 -0.00339848 0.00485694 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 22 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 462.52 424.27 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606931267E+05 -0.126606633733E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.3 0.00494699 -12569.4906646020 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.8 -12594.9474108418 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00318874 -12637.9686582391 -6.85E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.17E+00 3.7 -12640.0497679035 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.17E+00 7.3 0.00271235 -12651.6134768278 -1.36E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.11E+00 3.7 -12655.2454414148 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.11E+00 7.3 0.00158653 -12657.2085875960 -5.60E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.11E+00 3.7 -12659.1044677356 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.11E+00 7.3 0.00100894 -12659.1044687553 -1.90E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.11E+00 3.8 -12659.8677958447 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.11E+00 7.3 0.00070852 -12659.8677981400 -7.63E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.10E+00 3.7 -12660.2253803005 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.10E+00 7.3 0.00047074 -12660.2264031751 -3.59E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.12E+00 3.7 -12660.4151740891 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.12E+00 7.3 0.00037178 -12660.4223701211 -1.96E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.12E+00 3.7 -12660.5406703224 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.12E+00 7.3 0.00028293 -12660.5407774235 -1.18E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.10E+00 3.7 -12660.5994592496 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.10E+00 7.3 0.00018946 -12660.6007488718 -6.00E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.12E+00 3.7 -12660.6316395351 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.12E+00 7.3 0.00015379 -12660.6323375643 -3.16E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.12E+00 3.8 -12660.6522324437 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.12E+00 7.3 0.00011353 -12660.6522728360 -1.99E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.11E+00 3.8 -12660.6625237338 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.11E+00 7.3 0.00008619 -12660.6625555944 -1.03E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.13E+00 3.7 -12660.6692250363 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.13E+00 7.3 0.00006730 -12660.6693312622 -6.78E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.12E+00 3.7 -12660.6731142092 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.12E+00 7.3 0.00004969 -12660.6731414561 -3.81E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.13E+00 3.7 -12660.6753725276 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.13E+00 7.3 0.00003838 -12660.6753848715 -2.24E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.12E+00 3.8 -12660.6766707198 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.12E+00 7.3 0.00002893 -12660.6766726648 -1.29E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.12E+00 3.7 -12660.6773755422 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.12E+00 7.3 0.00002161 -12660.6773766672 -7.04E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.12E+00 3.7 -12660.6777733378 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.12E+00 7.3 0.00001660 -12660.6777733797 -3.97E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.13E+00 3.7 -12660.6780191535 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.13E+00 7.3 0.00001238 -12660.6780197535 -2.46E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.12E+00 3.8 -12660.6781449675 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.12E+00 7.3 0.00000935 -12660.6781458860 -1.26E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.12E+00 3.7 -12660.6782221691 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.12E+00 7.3 0.00000731 -12660.6782224365 -7.66E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.12E+00 3.7 -12660.6782697286 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.12E+00 7.3 0.00000566 -12660.6782697342 -4.73E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.13E+00 3.7 -12660.6782983683 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.13E+00 7.3 0.00000440 -12660.6782983718 -2.86E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.12E+00 3.8 -12660.6783154655 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.12E+00 7.3 0.00000347 -12660.6783154686 -1.71E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.12E+00 3.7 -12660.6783256651 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000459889734 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.27970856164029 + Hartree energy: 5808.63505807054753 + Exchange-correlation energy: -1762.49184387637706 + Dispersion energy: -1.39030229060312 + + DFT+U energy: -0.63180508654925 + + Total energy: -12660.67832566514153 + + outer SCF iter = 1 RMS gradient = 0.35E-05 energy = -12660.6783256651 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.6 0.00000345 -12660.6783256828 -1.02E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.51E-01 3.6 -12660.6783287111 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.51E-01 7.1 0.00000253 -12660.6783300543 -4.37E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.11E+00 3.5 -12660.6783336690 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.11E+00 7.1 0.00000257 -12660.6783350903 -5.04E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.84E-01 3.6 -12660.6783386691 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.84E-01 7.0 0.00000193 -12660.6783390512 -3.96E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.64E-01 3.6 -12660.6783405770 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.64E-01 7.0 0.00000133 -12660.6783407498 -1.70E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.69E-01 3.6 -12660.6783416155 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.69E-01 7.1 0.00000089 -12660.6783416217 -8.72E-07 + + *** SCF run converged in 11 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000459889734 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.28009101273710 + Hartree energy: 5808.63499088766639 + Exchange-correlation energy: -1762.49226502846568 + Dispersion energy: -1.39030229060312 + + DFT+U energy: -0.63171515919893 + + Total energy: -12660.67834162166582 + + outer SCF iter = 2 RMS gradient = 0.89E-06 energy = -12660.6783416217 + outer SCF loop converged in 2 iterations or 61 steps + + + Integrated absolute spin density : 179.9889483066 + Ideal and single determinant S**2 : 0.000000 94.539097 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.213644 3.306673 -0.520317 -0.093029 + 2 O 1 3.202466 3.289535 -0.492000 -0.087069 + 3 O 1 3.204189 3.278691 -0.482880 -0.074502 + 4 O 1 3.231832 3.297819 -0.529651 -0.065988 + 5 O 1 3.235273 3.308230 -0.543503 -0.072957 + 6 O 1 3.219667 3.306704 -0.526372 -0.087037 + 7 O 1 3.220530 3.293185 -0.513715 -0.072655 + 8 O 1 3.211009 3.297342 -0.508351 -0.086334 + 9 O 1 3.238130 3.305410 -0.543540 -0.067280 + 10 O 1 3.261115 3.316226 -0.577341 -0.055111 + 11 O 1 3.208547 3.291018 -0.499564 -0.082471 + 12 O 1 3.210128 3.290587 -0.500714 -0.080459 + 13 O 1 3.225844 3.285900 -0.511744 -0.060056 + 14 O 1 3.192076 3.276376 -0.468453 -0.084300 + 15 O 1 3.230354 3.282400 -0.512754 -0.052045 + 16 O 1 3.234030 3.279629 -0.513659 -0.045599 + 17 Co 2 6.691880 9.502207 0.805913 -2.810327 + 18 Co 2 6.715896 9.517861 0.766243 -2.801965 + 19 Co 2 6.713743 9.515606 0.770651 -2.801864 + 20 Co 2 6.719030 9.518248 0.762722 -2.799217 + 21 Co 2 6.699892 9.507893 0.792215 -2.808001 + 22 Co 2 6.718091 9.520341 0.761568 -2.802250 + 23 Co 2 6.702253 9.523037 0.774711 -2.820784 + 24 Co 2 6.724891 9.514535 0.760574 -2.789644 + 25 Co 2 6.707644 9.522330 0.770026 -2.814686 + 26 Co 2 6.711869 9.512390 0.775741 -2.800521 + 27 Co 2 6.684518 9.503678 0.811804 -2.819160 + 28 Co 2 6.734773 9.514405 0.750822 -2.779632 + 29 Co 2 6.692453 9.508443 0.799104 -2.815991 + 30 Co 2 6.704997 9.507155 0.787848 -2.802157 + 31 Co 2 6.712432 9.515504 0.772064 -2.803072 + 32 Co 2 6.696818 9.508427 0.794755 -2.811609 + 33 O 1 3.384132 3.382396 -0.766529 0.001736 + 34 O 1 3.392135 3.372276 -0.764411 0.019860 + 35 O 1 3.362103 3.395789 -0.757892 -0.033686 + 36 O 1 3.381888 3.378806 -0.760695 0.003082 + 37 O 1 3.370618 3.371529 -0.742146 -0.000911 + 38 O 1 3.382185 3.384447 -0.766632 -0.002261 + 39 O 1 3.380336 3.373075 -0.753411 0.007261 + 40 O 1 3.378549 3.377398 -0.755947 0.001150 + 41 O 1 3.362645 3.375431 -0.738076 -0.012787 + 42 O 1 3.389650 3.368728 -0.758378 0.020923 + 43 O 1 3.378915 3.388086 -0.767001 -0.009171 + 44 O 1 3.380229 3.384059 -0.764288 -0.003830 + 45 O 1 3.375527 3.386550 -0.762077 -0.011023 + 46 O 1 3.383241 3.385041 -0.768282 -0.001800 + 47 O 1 3.386515 3.380440 -0.766955 0.006076 + 48 O 1 3.392413 3.384039 -0.776452 0.008374 + 49 Co 3 9.511481 6.736770 0.751750 2.774711 + 50 Co 3 9.513400 6.743699 0.742901 2.769701 + 51 Co 3 9.511254 6.737037 0.751709 2.774217 + 52 Co 3 9.509454 6.745533 0.745013 2.763921 + 53 Co 3 9.511441 6.735642 0.752917 2.775798 + 54 Co 3 9.508719 6.727394 0.763886 2.781325 + 55 Co 3 9.508679 6.728784 0.762537 2.779896 + 56 Co 3 9.509842 6.742454 0.747703 2.767388 + 57 Co 3 9.510512 6.733520 0.755967 2.776992 + 58 Co 3 9.506896 6.728947 0.764157 2.777950 + 59 Co 3 9.512572 6.739758 0.747670 2.772815 + 60 Co 3 9.513435 6.738027 0.748539 2.775408 + 61 Co 3 9.508536 6.720903 0.770562 2.787633 + 62 Co 3 9.508125 6.732104 0.759772 2.776021 + 63 Co 3 9.518857 6.748933 0.732210 2.769925 + 64 Co 3 9.500548 6.728012 0.771441 2.772536 + 65 O 1 3.368403 3.386794 -0.755197 -0.018391 + 66 O 1 3.376794 3.368678 -0.745472 0.008116 + 67 O 1 3.389570 3.360696 -0.750266 0.028875 + 68 O 1 3.382001 3.386667 -0.768668 -0.004666 + 69 O 1 3.376828 3.373410 -0.750238 0.003419 + 70 O 1 3.368650 3.377834 -0.746484 -0.009184 + 71 O 1 3.381693 3.363453 -0.745146 0.018239 + 72 O 1 3.373078 3.387643 -0.760721 -0.014564 + 73 O 1 3.376579 3.383840 -0.760419 -0.007261 + 74 O 1 3.366985 3.389722 -0.756708 -0.022737 + 75 O 1 3.368359 3.388140 -0.756498 -0.019781 + 76 O 1 3.381577 3.362455 -0.744033 0.019122 + 77 O 1 3.371043 3.375627 -0.746670 -0.004584 + 78 O 1 3.379149 3.389587 -0.768736 -0.010438 + 79 O 1 3.379814 3.375608 -0.755421 0.004206 + 80 O 1 3.377137 3.376660 -0.753797 0.000477 + 81 Co 2 6.739167 9.513105 0.747728 -2.773938 + 82 Co 2 6.723935 9.502520 0.773545 -2.778585 + 83 Co 2 6.729520 9.508010 0.762469 -2.778490 + 84 Co 2 6.732391 9.510489 0.757119 -2.778098 + 85 Co 2 6.743861 9.513652 0.742487 -2.769791 + 86 Co 2 6.741871 9.511897 0.746232 -2.770026 + 87 Co 2 6.739981 9.514756 0.745263 -2.774776 + 88 Co 2 6.738568 9.512438 0.748994 -2.773869 + 89 Co 2 6.736088 9.515717 0.748195 -2.779629 + 90 Co 2 6.746305 9.513242 0.740453 -2.766937 + 91 Co 2 6.733097 9.512122 0.754781 -2.779025 + 92 Co 2 6.730557 9.510821 0.758622 -2.780264 + 93 Co 2 6.732758 9.506250 0.760992 -2.773491 + 94 Co 2 6.732649 9.512031 0.755320 -2.779382 + 95 Co 2 6.723557 9.507697 0.768746 -2.784140 + 96 Co 2 6.736983 9.507812 0.755205 -2.770828 + 97 O 1 3.371433 3.386744 -0.758177 -0.015311 + 98 O 1 3.372392 3.384048 -0.756440 -0.011657 + 99 O 1 3.387316 3.369695 -0.757012 0.017621 + 100 O 1 3.380338 3.388649 -0.768987 -0.008311 + 101 O 1 3.378962 3.375350 -0.754311 0.003612 + 102 O 1 3.387675 3.368693 -0.756368 0.018982 + 103 O 1 3.389392 3.365236 -0.754628 0.024156 + 104 O 1 3.372283 3.374834 -0.747116 -0.002551 + 105 O 1 3.376796 3.367908 -0.744704 0.008887 + 106 O 1 3.377446 3.382083 -0.759529 -0.004637 + 107 O 1 3.366126 3.381365 -0.747491 -0.015239 + 108 O 1 3.395797 3.360902 -0.756698 0.034895 + 109 O 1 3.381200 3.375136 -0.756336 0.006065 + 110 O 1 3.387057 3.372320 -0.759376 0.014737 + 111 O 1 3.376811 3.379303 -0.756114 -0.002492 + 112 O 1 3.386191 3.380180 -0.766371 0.006010 + 113 Co 3 9.522999 6.725555 0.751446 2.797444 + 114 Co 3 9.515725 6.703584 0.780692 2.812141 + 115 Co 3 9.515105 6.705630 0.779265 2.809474 + 116 Co 3 9.516776 6.709258 0.773966 2.807518 + 117 Co 3 9.509260 6.701258 0.789483 2.808002 + 118 Co 3 9.518231 6.725267 0.756502 2.792964 + 119 Co 3 9.522429 6.722530 0.755041 2.799898 + 120 Co 3 9.527495 6.730493 0.742013 2.797002 + 121 Co 3 9.515004 6.720912 0.764085 2.794092 + 122 Co 3 9.511481 6.704391 0.784128 2.807090 + 123 Co 3 9.514725 6.710698 0.774577 2.804027 + 124 Co 3 9.510285 6.711862 0.777853 2.798422 + 125 Co 3 9.503520 6.699252 0.797228 2.804269 + 126 Co 3 9.514757 6.711201 0.774042 2.803556 + 127 Co 3 9.513414 6.717113 0.769473 2.796300 + 128 Co 3 9.510298 6.705229 0.784473 2.805069 + 129 O 1 3.290258 3.208633 -0.498891 0.081626 + 130 O 1 3.301662 3.228258 -0.529920 0.073404 + 131 O 1 3.287820 3.203137 -0.490956 0.084683 + 132 O 1 3.283985 3.211320 -0.495305 0.072665 + 133 O 1 3.298807 3.225463 -0.524270 0.073344 + 134 O 1 3.264255 3.178060 -0.442314 0.086195 + 135 O 1 3.276862 3.236248 -0.513109 0.040614 + 136 O 1 3.302309 3.220200 -0.522509 0.082109 + 137 O 1 3.286731 3.214657 -0.501388 0.072075 + 138 O 1 3.297895 3.216932 -0.514827 0.080963 + 139 O 1 3.284863 3.208868 -0.493731 0.075996 + 140 O 1 3.305994 3.248780 -0.554774 0.057215 + 141 O 1 3.294002 3.221490 -0.515492 0.072512 + 142 O 1 3.313529 3.231293 -0.544823 0.082236 + 143 O 1 3.309323 3.249667 -0.558990 0.059657 + 144 O 1 3.284795 3.192939 -0.477734 0.091856 + 145 H 4 0.411427 0.414790 0.173783 -0.003363 + 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0.00526191 -0.00268742 0.02535066 + 475 4 H 0.00054615 -0.00933072 0.00249260 + 476 4 H -0.00484904 0.00410383 -0.02496158 + 477 1 O 0.01400168 -0.03541345 0.01517457 + 478 4 H -0.00309166 0.02238764 0.00585874 + 479 4 H -0.01342357 0.00893745 -0.02477160 + 480 1 O 0.01437157 -0.01960729 0.01465819 + 481 4 H -0.00337191 0.00263478 -0.01728754 + 482 4 H -0.01313339 0.01960970 0.01847254 + 483 1 O -0.00232987 -0.01131461 0.00195302 + 484 4 H -0.00370511 0.01314724 0.01062261 + 485 4 H 0.00755433 -0.00049882 -0.00908296 + 486 1 O 0.00394832 -0.01540265 0.00957597 + 487 4 H -0.00138023 0.00122523 -0.00245837 + 488 4 H -0.01135715 0.01771135 -0.00877109 + 489 1 O -0.00385331 -0.02217487 0.00204052 + 490 4 H 0.00744239 0.02350684 0.00904604 + 491 4 H 0.00900069 -0.00248674 0.00597830 + 492 1 O -0.01835196 0.01157627 -0.00896504 + 493 4 H 0.00532391 0.00026092 -0.00170088 + 494 4 H 0.01299980 -0.00841427 0.00273372 + 495 1 O 0.01123418 -0.00205266 0.00942978 + 496 4 H -0.00894983 0.01079547 0.00501013 + 497 4 H 0.00073428 0.00384901 -0.00272434 + 498 1 O -0.01190564 0.01552355 0.04997435 + 499 4 H 0.00662109 -0.00227606 -0.00484215 + 500 4 H 0.01300744 -0.01496512 -0.04259276 + 501 1 O -0.00751636 0.01501420 -0.01309559 + 502 4 H 0.00111981 0.00388440 0.00678599 + 503 4 H 0.00302726 -0.02684231 0.00738728 + 504 1 O 0.01566367 0.00045187 0.00174184 + 505 4 H -0.02412404 0.00630843 -0.02266231 + 506 4 H 0.00859098 -0.00752457 -0.00187323 + 507 1 O -0.02293453 0.02080076 -0.00015610 + 508 4 H -0.01053534 -0.03781753 -0.00079343 + 509 4 H 0.02318308 0.01615078 0.00831080 + 510 1 O 0.00145083 -0.00801061 -0.00003286 + 511 4 H 0.01462463 0.00477946 -0.02658679 + 512 4 H -0.01376228 -0.00489861 0.02197236 + 513 1 O -0.01098737 0.00919860 0.01588248 + 514 4 H 0.00475625 0.00009148 -0.01397013 + 515 4 H 0.00070576 -0.01387420 0.00320217 + 516 1 O 0.00595668 0.01422964 0.01113329 + 517 4 H -0.01695911 -0.01259325 -0.00693336 + 518 4 H 0.00233373 -0.00889638 -0.00332444 + 519 1 O -0.00591896 -0.00908633 0.00631676 + 520 4 H 0.00969509 -0.00444079 -0.00233087 + 521 4 H 0.00343100 0.00700324 -0.00018693 + 522 1 O 0.00900299 -0.03088159 0.00203795 + 523 4 H -0.01636760 0.02093635 -0.01473423 + 524 4 H 0.00224504 0.01347796 0.01041263 + 525 1 O -0.00651588 -0.00884362 -0.02364684 + 526 4 H 0.01056882 0.01497371 0.00773823 + 527 4 H 0.00420617 0.00478845 0.00724329 + 528 1 O 0.03152466 0.00882848 -0.06608271 + 529 4 H -0.03475677 0.01358512 0.01579730 + 530 4 H 0.00982737 -0.01584316 0.05291775 + 531 1 O 0.01852821 0.04237345 0.00829384 + 532 4 H -0.01997395 -0.02659337 -0.01593553 + 533 4 H 0.00298621 0.00230106 0.00269903 + SUM OF ATOMIC FORCES -0.00279119 0.00246879 -0.00241728 0.00444173 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 23 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 355.71 421.15 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606783420E+05 -0.126606640537E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.1 0.00461998 -12572.7379462777 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.7 -12595.2203116965 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00271518 -12637.1238866909 -6.44E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.24E+00 3.7 -12648.4065603081 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.24E+00 7.3 0.00256338 -12649.9340839578 -1.28E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.15E+00 3.7 -12654.4599763502 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.15E+00 7.3 0.00160520 -12656.3413495216 -6.41E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.16E+00 3.7 -12659.2697611915 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.16E+00 7.3 0.00086171 -12659.2518767167 -2.91E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.13E+00 3.7 -12659.8611474458 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.13E+00 7.4 0.00059204 -12659.8915939845 -6.40E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.11E+00 3.8 -12660.1624634358 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.11E+00 7.3 0.00045682 -12660.1710113544 -2.79E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.11E+00 3.7 -12660.3433724463 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.11E+00 7.3 0.00032229 -12660.3435153451 -1.73E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.20E+00 3.7 -12660.4668448228 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.20E+00 7.3 0.00026156 -12660.4957932314 -1.52E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.12E+00 3.8 -12660.5191502736 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.12E+00 7.3 0.00021017 -12660.5522103768 -5.64E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.13E+00 3.7 -12660.5918407721 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.13E+00 7.3 0.00014244 -12660.5921929472 -4.00E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.15E+00 3.7 -12660.6131803013 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.15E+00 7.3 0.00012201 -12660.6135968597 -2.14E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.15E+00 3.7 -12660.6292033680 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.15E+00 7.3 0.00009475 -12660.6292035073 -1.56E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.14E+00 3.7 -12660.6383253764 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.14E+00 7.3 0.00007787 -12660.6383341922 -9.13E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.12E+00 3.7 -12660.6433774310 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.12E+00 7.3 0.00005681 -12660.6435484060 -5.21E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.16E+00 3.8 -12660.6470281745 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.16E+00 7.3 0.00004422 -12660.6472635604 -3.72E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.15E+00 3.7 -12660.6492829410 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.15E+00 7.3 0.00003591 -12660.6493043996 -2.04E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.12E+00 3.8 -12660.6503180993 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.12E+00 7.3 0.00002692 -12660.6503839488 -1.08E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.16E+00 3.7 -12660.6511444009 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.16E+00 7.3 0.00002108 -12660.6511965366 -8.13E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.15E+00 3.7 -12660.6516682925 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.15E+00 7.3 0.00001702 -12660.6516696254 -4.73E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.14E+00 3.7 -12660.6519502041 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.14E+00 7.3 0.00001382 -12660.6519525300 -2.83E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.14E+00 3.7 -12660.6521401058 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.14E+00 7.3 0.00001077 -12660.6521401128 -1.88E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.14E+00 3.7 -12660.6522571865 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.14E+00 7.3 0.00000862 -12660.6522572752 -1.17E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.15E+00 3.7 -12660.6523386241 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.15E+00 7.3 0.00000705 -12660.6523391952 -8.19E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.14E+00 3.7 -12660.6523893016 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.14E+00 7.3 0.00000575 -12660.6523896642 -5.05E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.13E+00 3.8 -12660.6524205817 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000519675933 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6638.25754293494992 + Hartree energy: 5807.94937547461905 + Exchange-correlation energy: -1762.76073394687819 + Dispersion energy: -1.38754994408924 + + DFT+U energy: -0.63191465436374 + + Total energy: -12660.65242058170043 + + outer SCF iter = 1 RMS gradient = 0.58E-05 energy = -12660.6524205817 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.9 0.00000608 -12660.6524207837 -3.11E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.52E-01 3.6 -12660.6524302364 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.52E-01 7.1 0.00000466 -12660.6524343903 -1.36E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.11E+00 3.6 -12660.6524466101 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.11E+00 7.1 0.00000507 -12660.6524512600 -1.69E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.85E-01 3.6 -12660.6524657545 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.85E-01 7.1 0.00000422 -12660.6524669264 -1.57E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.58E-01 3.6 -12660.6524727546 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.58E-01 7.1 0.00000290 -12660.6524743422 -7.42E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.70E-01 3.6 -12660.6524784060 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.70E-01 7.1 0.00000222 -12660.6524785173 -4.18E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.60E-01 3.6 -12660.6524805765 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.60E-01 7.1 0.00000156 -12660.6524806292 -2.11E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.75E-01 3.6 -12660.6524818778 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.75E-01 7.1 0.00000134 -12660.6524819272 -1.30E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.70E-01 3.6 -12660.6524828198 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.70E-01 7.1 0.00000115 -12660.6524828234 -8.96E-07 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.65E-01 3.6 -12660.6524834376 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.65E-01 7.2 0.00000081 -12660.6524834416 -6.18E-07 + + *** SCF run converged in 19 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000519675933 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6638.25618682101140 + Hartree energy: 5807.95071373133396 + Exchange-correlation energy: -1762.76056680435136 + Dispersion energy: -1.38754994408924 + + DFT+U energy: -0.63212679958958 + + Total energy: -12660.65248344162319 + + outer SCF iter = 2 RMS gradient = 0.81E-06 energy = -12660.6524834416 + outer SCF loop converged in 2 iterations or 69 steps + + + Integrated absolute spin density : 179.9205755986 + Ideal and single determinant S**2 : 0.000000 94.526839 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.223706 3.319224 -0.542931 -0.095518 + 2 O 1 3.191845 3.281284 -0.473129 -0.089440 + 3 O 1 3.239263 3.310571 -0.549834 -0.071307 + 4 O 1 3.228576 3.308589 -0.537166 -0.080013 + 5 O 1 3.202840 3.283394 -0.486234 -0.080554 + 6 O 1 3.199965 3.287065 -0.487030 -0.087100 + 7 O 1 3.176251 3.270116 -0.446367 -0.093866 + 8 O 1 3.215448 3.307843 -0.523291 -0.092395 + 9 O 1 3.206390 3.277393 -0.483784 -0.071003 + 10 O 1 3.257770 3.304879 -0.562648 -0.047109 + 11 O 1 3.228728 3.301156 -0.529884 -0.072428 + 12 O 1 3.197618 3.284069 -0.481687 -0.086451 + 13 O 1 3.246574 3.306982 -0.553556 -0.060408 + 14 O 1 3.240462 3.310983 -0.551445 -0.070521 + 15 O 1 3.207874 3.276765 -0.484639 -0.068891 + 16 O 1 3.213890 3.283473 -0.497363 -0.069584 + 17 Co 2 6.724576 9.521582 0.753841 -2.797006 + 18 Co 2 6.710846 9.514473 0.774681 -2.803626 + 19 Co 2 6.717248 9.512596 0.770156 -2.795348 + 20 Co 2 6.726549 9.516332 0.757119 -2.789783 + 21 Co 2 6.708715 9.516612 0.774673 -2.807897 + 22 Co 2 6.697065 9.505855 0.797080 -2.808790 + 23 Co 2 6.707676 9.528268 0.764056 -2.820593 + 24 Co 2 6.712613 9.507667 0.779720 -2.795054 + 25 Co 2 6.716818 9.519390 0.763791 -2.802572 + 26 Co 2 6.719859 9.518708 0.761433 -2.798849 + 27 Co 2 6.709546 9.519135 0.771319 -2.809589 + 28 Co 2 6.724459 9.513105 0.762436 -2.788646 + 29 Co 2 6.691748 9.506504 0.801748 -2.814756 + 30 Co 2 6.716726 9.522354 0.760919 -2.805628 + 31 Co 2 6.708526 9.513988 0.777486 -2.805462 + 32 Co 2 6.717086 9.521454 0.761460 -2.804368 + 33 O 1 3.381940 3.365010 -0.746949 0.016930 + 34 O 1 3.375362 3.383684 -0.759046 -0.008321 + 35 O 1 3.383878 3.371371 -0.755249 0.012506 + 36 O 1 3.377470 3.376880 -0.754349 0.000590 + 37 O 1 3.370834 3.377281 -0.748115 -0.006447 + 38 O 1 3.384679 3.386211 -0.770890 -0.001532 + 39 O 1 3.383755 3.367448 -0.751203 0.016307 + 40 O 1 3.381933 3.370651 -0.752583 0.011282 + 41 O 1 3.372417 3.379564 -0.751981 -0.007147 + 42 O 1 3.386570 3.368829 -0.755399 0.017740 + 43 O 1 3.373641 3.383671 -0.757312 -0.010030 + 44 O 1 3.366666 3.386830 -0.753496 -0.020163 + 45 O 1 3.384299 3.374144 -0.758443 0.010155 + 46 O 1 3.380926 3.374450 -0.755376 0.006476 + 47 O 1 3.381642 3.381466 -0.763108 0.000176 + 48 O 1 3.387450 3.373674 -0.761124 0.013777 + 49 Co 3 9.512125 6.732551 0.755324 2.779574 + 50 Co 3 9.509949 6.744822 0.745228 2.765127 + 51 Co 3 9.516814 6.729864 0.753321 2.786950 + 52 Co 3 9.510987 6.735820 0.753193 2.775166 + 53 Co 3 9.517415 6.739220 0.743365 2.778194 + 54 Co 3 9.507487 6.730753 0.761761 2.776734 + 55 Co 3 9.510734 6.734719 0.754546 2.776015 + 56 Co 3 9.511352 6.750537 0.738111 2.760816 + 57 Co 3 9.511427 6.750928 0.737645 2.760498 + 58 Co 3 9.509749 6.732966 0.757285 2.776783 + 59 Co 3 9.508311 6.742791 0.748899 2.765520 + 60 Co 3 9.515706 6.731897 0.752397 2.783810 + 61 Co 3 9.518521 6.738306 0.743173 2.780215 + 62 Co 3 9.506776 6.728872 0.764352 2.777904 + 63 Co 3 9.518361 6.742059 0.739580 2.776302 + 64 Co 3 9.503788 6.728108 0.768104 2.775680 + 65 O 1 3.389297 3.366512 -0.755809 0.022784 + 66 O 1 3.364666 3.375894 -0.740560 -0.011228 + 67 O 1 3.372489 3.379928 -0.752417 -0.007439 + 68 O 1 3.388458 3.379590 -0.768048 0.008868 + 69 O 1 3.376532 3.367662 -0.744194 0.008870 + 70 O 1 3.365081 3.389129 -0.754209 -0.024048 + 71 O 1 3.376628 3.376695 -0.753323 -0.000067 + 72 O 1 3.383485 3.369222 -0.752707 0.014264 + 73 O 1 3.365331 3.371596 -0.736927 -0.006265 + 74 O 1 3.361846 3.394943 -0.756789 -0.033096 + 75 O 1 3.384240 3.372274 -0.756514 0.011966 + 76 O 1 3.381516 3.379130 -0.760646 0.002386 + 77 O 1 3.369798 3.375481 -0.745279 -0.005683 + 78 O 1 3.372935 3.386653 -0.759588 -0.013718 + 79 O 1 3.373862 3.377888 -0.751749 -0.004026 + 80 O 1 3.371715 3.372320 -0.744035 -0.000605 + 81 Co 2 6.737890 9.508849 0.753260 -2.770959 + 82 Co 2 6.715932 9.502963 0.781105 -2.787030 + 83 Co 2 6.739076 9.512714 0.748209 -2.773638 + 84 Co 2 6.731161 9.513578 0.755261 -2.782417 + 85 Co 2 6.744120 9.515352 0.740528 -2.771233 + 86 Co 2 6.733351 9.503513 0.763136 -2.770162 + 87 Co 2 6.733573 9.511550 0.754876 -2.777977 + 88 Co 2 6.740075 9.514174 0.745751 -2.774099 + 89 Co 2 6.729995 9.511294 0.758711 -2.781298 + 90 Co 2 6.741228 9.513233 0.745539 -2.772006 + 91 Co 2 6.732890 9.508823 0.758287 -2.775934 + 92 Co 2 6.733522 9.510750 0.755728 -2.777228 + 93 Co 2 6.733902 9.511204 0.754894 -2.777302 + 94 Co 2 6.727106 9.508730 0.764164 -2.781624 + 95 Co 2 6.741433 9.511997 0.746570 -2.770564 + 96 Co 2 6.739825 9.512460 0.747716 -2.772635 + 97 O 1 3.382905 3.382177 -0.765082 0.000728 + 98 O 1 3.395374 3.372763 -0.768138 0.022611 + 99 O 1 3.388003 3.369087 -0.757090 0.018916 + 100 O 1 3.382298 3.374806 -0.757105 0.007492 + 101 O 1 3.372695 3.381107 -0.753802 -0.008413 + 102 O 1 3.369485 3.389985 -0.759470 -0.020500 + 103 O 1 3.385319 3.369433 -0.754752 0.015886 + 104 O 1 3.378244 3.367297 -0.745541 0.010947 + 105 O 1 3.385709 3.365393 -0.751102 0.020316 + 106 O 1 3.373787 3.376810 -0.750597 -0.003023 + 107 O 1 3.383928 3.379666 -0.763594 0.004262 + 108 O 1 3.377656 3.386143 -0.763799 -0.008487 + 109 O 1 3.377065 3.387420 -0.764485 -0.010355 + 110 O 1 3.390966 3.348901 -0.739867 0.042066 + 111 O 1 3.381375 3.371027 -0.752403 0.010348 + 112 O 1 3.383669 3.390297 -0.773966 -0.006629 + 113 Co 3 9.507633 6.699401 0.792966 2.808232 + 114 Co 3 9.513751 6.709517 0.776732 2.804234 + 115 Co 3 9.514497 6.702607 0.782896 2.811890 + 116 Co 3 9.523138 6.726311 0.750550 2.796827 + 117 Co 3 9.516578 6.717523 0.765899 2.799055 + 118 Co 3 9.511707 6.705414 0.782879 2.806293 + 119 Co 3 9.515398 6.707700 0.776902 2.807698 + 120 Co 3 9.520406 6.735981 0.743613 2.784424 + 121 Co 3 9.521657 6.736175 0.742168 2.785481 + 122 Co 3 9.519714 6.719287 0.760998 2.800427 + 123 Co 3 9.525172 6.726267 0.748560 2.798905 + 124 Co 3 9.504776 6.709331 0.785893 2.795445 + 125 Co 3 9.507590 6.712198 0.780212 2.795392 + 126 Co 3 9.505008 6.692654 0.802337 2.812354 + 127 Co 3 9.502734 6.694230 0.803036 2.808504 + 128 Co 3 9.515608 6.718449 0.765943 2.797159 + 129 O 1 3.282575 3.200539 -0.483113 0.082036 + 130 O 1 3.299668 3.219872 -0.519540 0.079796 + 131 O 1 3.290374 3.210635 -0.501008 0.079739 + 132 O 1 3.291005 3.210043 -0.501048 0.080962 + 133 O 1 3.306917 3.220842 -0.527760 0.086075 + 134 O 1 3.276034 3.192967 -0.469001 0.083067 + 135 O 1 3.138880 3.124972 -0.263852 0.013908 + 136 O 1 3.286216 3.218980 -0.505196 0.067236 + 137 O 1 3.318715 3.233794 -0.552509 0.084921 + 138 O 1 3.286395 3.203485 -0.489881 0.082910 + 139 O 1 3.274821 3.194818 -0.469639 0.080004 + 140 O 1 3.299806 3.245059 -0.544866 0.054747 + 141 O 1 3.300540 3.229606 -0.530146 0.070934 + 142 O 1 3.312469 3.237095 -0.549564 0.075373 + 143 O 1 3.315942 3.235289 -0.551231 0.080652 + 144 O 1 3.294790 3.218543 -0.513333 0.076248 + 145 H 4 0.411433 0.417226 0.171341 -0.005793 + 146 H 4 0.443186 0.447685 0.109129 -0.004498 + 147 H 4 0.427985 0.432101 0.139914 -0.004116 + 148 H 4 0.417054 0.426287 0.156659 -0.009234 + 149 H 4 0.431867 0.439039 0.129094 -0.007172 + 150 H 4 0.436189 0.440111 0.123700 -0.003921 + 151 H 4 0.445092 0.450040 0.104867 -0.004948 + 152 H 4 0.418989 0.423748 0.157263 -0.004760 + 153 H 4 0.432949 0.437011 0.130041 -0.004062 + 154 H 4 0.431507 0.436887 0.131606 -0.005380 + 155 H 4 0.421320 0.426399 0.152282 -0.005079 + 156 H 4 0.419200 0.426023 0.154777 -0.006824 + 157 H 4 0.430479 0.438656 0.130865 -0.008177 + 158 H 4 0.434296 0.439738 0.125967 -0.005442 + 159 H 4 0.437495 0.444936 0.117569 -0.007440 + 160 H 4 0.431580 0.439823 0.128597 -0.008243 + 161 H 4 0.442275 0.437339 0.120386 0.004936 + 162 H 4 0.432919 0.429373 0.137708 0.003546 + 163 H 4 0.433729 0.428995 0.137276 0.004734 + 164 H 4 0.434936 0.425832 0.139233 0.009104 + 165 H 4 0.426196 0.422232 0.151572 0.003964 + 166 H 4 0.440399 0.436538 0.123063 0.003861 + 167 H 4 0.438438 0.436421 0.125141 0.002017 + 168 H 4 0.426673 0.419313 0.154014 0.007359 + 169 H 4 0.420952 0.412195 0.166853 0.008757 + 170 H 4 0.431309 0.424930 0.143760 0.006379 + 171 H 4 0.428470 0.422523 0.149007 0.005947 + 172 H 4 0.444312 0.438631 0.117056 0.005681 + 173 H 4 0.431930 0.425734 0.142335 0.006196 + 174 H 4 0.434883 0.425552 0.139565 0.009332 + 175 H 4 0.428978 0.417321 0.153701 0.011656 + 176 H 4 0.425579 0.420178 0.154243 0.005402 + 177 O 1 3.172948 3.171504 -0.344451 0.001444 + 178 H 4 0.409755 0.409693 0.180552 0.000061 + 179 H 4 0.418288 0.416135 0.165577 0.002153 + 180 O 1 3.134932 3.134995 -0.269927 -0.000063 + 181 H 4 0.429678 0.429691 0.140631 -0.000014 + 182 H 4 0.437395 0.437460 0.125145 -0.000065 + 183 O 1 3.160578 3.158478 -0.319056 0.002101 + 184 H 4 0.408133 0.406485 0.185381 0.001648 + 185 H 4 0.435670 0.435528 0.128801 0.000142 + 186 O 1 3.151723 3.151554 -0.303277 0.000168 + 187 H 4 0.420465 0.420390 0.159145 0.000074 + 188 H 4 0.413813 0.413757 0.172430 0.000056 + 189 O 1 3.173594 3.173594 -0.347187 0.000000 + 190 H 4 0.415358 0.415358 0.169284 -0.000000 + 191 H 4 0.421757 0.421757 0.156486 -0.000000 + 192 O 1 3.134505 3.134505 -0.269011 -0.000000 + 193 H 4 0.435108 0.435108 0.129783 0.000000 + 194 H 4 0.429060 0.429060 0.141881 0.000000 + 195 O 1 3.118502 3.118502 -0.237003 -0.000000 + 196 H 4 0.435140 0.435140 0.129720 -0.000000 + 197 H 4 0.439661 0.439661 0.120678 0.000000 + 198 O 1 3.124781 3.124254 -0.249035 0.000527 + 199 H 4 0.435215 0.435098 0.129687 0.000117 + 200 H 4 0.420082 0.419948 0.159969 0.000134 + 201 O 1 3.181555 3.181565 -0.363120 -0.000011 + 202 H 4 0.406505 0.406508 0.186988 -0.000003 + 203 H 4 0.428937 0.428937 0.142126 -0.000000 + 204 O 1 3.154918 3.154847 -0.309766 0.000071 + 205 H 4 0.421525 0.421446 0.157029 0.000079 + 206 H 4 0.420338 0.420335 0.159328 0.000003 + 207 O 1 3.191115 3.191115 -0.382229 -0.000000 + 208 H 4 0.402968 0.402968 0.194064 -0.000000 + 209 H 4 0.401061 0.401061 0.197878 -0.000000 + 210 O 1 3.133457 3.133457 -0.266915 0.000000 + 211 H 4 0.430365 0.430365 0.139270 -0.000000 + 212 H 4 0.434526 0.434526 0.130947 -0.000000 + 213 O 1 3.162157 3.162495 -0.324652 -0.000338 + 214 H 4 0.432280 0.432346 0.135374 -0.000066 + 215 H 4 0.427206 0.427318 0.145476 -0.000111 + 216 O 1 3.155015 3.155015 -0.310030 -0.000000 + 217 H 4 0.419262 0.419262 0.161476 -0.000000 + 218 H 4 0.440202 0.440202 0.119595 -0.000000 + 219 O 1 3.215743 3.214474 -0.430217 0.001270 + 220 H 4 0.405068 0.405029 0.189903 0.000039 + 221 H 4 0.436149 0.434753 0.129098 0.001397 + 222 O 1 3.164319 3.164320 -0.328639 -0.000000 + 223 H 4 0.422530 0.422531 0.154939 -0.000001 + 224 H 4 0.418223 0.418224 0.163553 -0.000000 + 225 O 1 3.161161 3.161161 -0.322321 0.000000 + 226 H 4 0.430265 0.430265 0.139469 -0.000000 + 227 H 4 0.409684 0.409684 0.180631 -0.000000 + 228 O 1 3.160729 3.160721 -0.321450 0.000009 + 229 H 4 0.422654 0.422653 0.154692 0.000001 + 230 H 4 0.422666 0.422654 0.154680 0.000011 + 231 O 1 3.130398 3.130398 -0.260796 0.000000 + 232 H 4 0.433793 0.433793 0.132413 -0.000000 + 233 H 4 0.433249 0.433249 0.133503 -0.000000 + 234 O 1 3.110222 3.110222 -0.220444 0.000000 + 235 H 4 0.436851 0.436851 0.126299 0.000000 + 236 H 4 0.433323 0.433323 0.133354 -0.000000 + 237 O 1 3.179337 3.179206 -0.358543 0.000131 + 238 H 4 0.421945 0.421940 0.156115 0.000005 + 239 H 4 0.416222 0.416143 0.167635 0.000079 + 240 O 1 3.131048 3.131248 -0.262296 -0.000201 + 241 H 4 0.434954 0.435172 0.129874 -0.000217 + 242 H 4 0.440084 0.440187 0.119730 -0.000103 + 243 O 1 3.280144 3.277689 -0.557833 0.002455 + 244 H 4 0.409613 0.406594 0.183792 0.003019 + 245 H 4 0.419091 0.419095 0.161814 -0.000004 + 246 O 1 3.150460 3.150460 -0.300921 0.000000 + 247 H 4 0.428261 0.428261 0.143479 -0.000000 + 248 H 4 0.416390 0.416390 0.167220 0.000000 + 249 O 1 3.173386 3.173386 -0.346772 0.000000 + 250 H 4 0.421913 0.421913 0.156173 -0.000000 + 251 H 4 0.410569 0.410569 0.178862 0.000000 + 252 O 1 3.147508 3.147508 -0.295016 -0.000000 + 253 H 4 0.424906 0.424906 0.150188 0.000000 + 254 H 4 0.417478 0.417478 0.165044 0.000000 + 255 O 1 3.103855 3.103855 -0.207710 -0.000000 + 256 H 4 0.427411 0.427411 0.145179 0.000000 + 257 H 4 0.423536 0.423536 0.152927 -0.000000 + 258 O 1 3.132642 3.132642 -0.265284 -0.000000 + 259 H 4 0.433078 0.433078 0.133843 -0.000000 + 260 H 4 0.433040 0.433040 0.133921 0.000000 + 261 O 1 3.145681 3.145681 -0.291362 0.000000 + 262 H 4 0.424555 0.424555 0.150889 0.000000 + 263 H 4 0.424243 0.424243 0.151515 -0.000000 + 264 O 1 3.141843 3.141843 -0.283686 0.000000 + 265 H 4 0.422940 0.422940 0.154120 0.000000 + 266 H 4 0.424820 0.424820 0.150361 -0.000000 + 267 O 1 3.170409 3.170423 -0.340831 -0.000014 + 268 H 4 0.421065 0.421071 0.157865 -0.000006 + 269 H 4 0.419274 0.419275 0.161451 -0.000001 + 270 O 1 3.148142 3.148142 -0.296284 -0.000000 + 271 H 4 0.411867 0.411867 0.176267 -0.000000 + 272 H 4 0.440251 0.440251 0.119498 -0.000000 + 273 O 1 3.178729 3.178729 -0.357458 0.000000 + 274 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0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 398.30 420.16 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606524837E+05 -0.126606635506E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.2 0.00409289 -12577.8532803613 -1.26E+04 + 2 OT LS 0.32E+00 3.8 -12595.6423517808 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00243253 -12631.5156094864 -5.37E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.40E+00 3.8 -12647.8163360154 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.40E+00 7.3 0.00229618 -12648.3569559138 -1.68E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.19E+00 3.8 -12646.2646874046 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.19E+00 7.3 0.00129789 -12655.6069352309 -7.25E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.30E+00 3.8 -12658.7366537602 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.30E+00 7.3 0.00129206 -12658.2385136963 -2.63E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.12E+00 3.8 -12656.4662219082 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.12E+00 7.4 0.00099601 -12659.1603579382 -9.22E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.69E-01 3.8 -12659.2649560867 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.69E-01 7.3 0.00093784 -12659.4329582597 -2.73E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.70E-01 3.7 -12659.8754125857 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.70E-01 7.3 0.00045385 -12659.8737603169 -4.41E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.14E+00 3.8 -12660.0116958795 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.14E+00 7.3 0.00036659 -12660.0602787775 -1.87E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.14E+00 3.8 -12660.1966092214 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.14E+00 7.3 0.00049982 -12660.1965832583 -1.36E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.71E-01 3.8 -12660.1992358018 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.71E-01 7.3 0.00042430 -12660.3264902650 -1.30E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.77E-01 3.8 -12660.4249454159 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.77E-01 7.3 0.00033894 -12660.4252600931 -9.88E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.12E+00 3.8 -12660.5091898432 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.12E+00 7.3 0.00020778 -12660.5212632915 -9.60E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.71E-01 3.8 -12660.5334201761 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.71E-01 7.4 0.00020765 -12660.5431110659 -2.18E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.68E-01 3.7 -12660.5638179395 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.68E-01 7.3 0.00015045 -12660.5638692046 -2.08E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.13E+00 3.8 -12660.5799973306 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.13E+00 7.3 0.00014696 -12660.5846707424 -2.08E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.87E-01 3.8 -12660.5948021522 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.87E-01 7.3 0.00013392 -12660.5979009172 -1.32E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.62E-01 3.8 -12660.6046278573 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.62E-01 7.3 0.00011507 -12660.6058332709 -7.93E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.86E-01 3.8 -12660.6133724097 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.86E-01 7.3 0.00006610 -12660.6140194858 -8.19E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.14E+00 3.8 -12660.6177573339 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.14E+00 7.3 0.00007077 -12660.6184106742 -4.39E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.89E-01 3.8 -12660.6204930113 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.89E-01 7.3 0.00008434 -12660.6215814375 -3.17E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.69E-01 3.8 -12660.6248240209 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.69E-01 7.3 0.00005278 -12660.6251040000 -3.52E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.94E-01 3.8 -12660.6268473604 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.94E-01 7.3 0.00004455 -12660.6269769471 -1.87E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.11E+00 3.8 -12660.6284497222 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.11E+00 7.3 0.00003652 -12660.6284661891 -1.49E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.50E-01 3.7 -12660.6283530187 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.50E-01 7.3 0.00002968 -12660.6289397921 -4.74E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.15E+00 3.8 -12660.6294607933 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000493226718 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.96616541467847 + Hartree energy: 5808.16371373394941 + Exchange-correlation energy: -1762.66156078850054 + Dispersion energy: -1.39205068112977 + + DFT+U energy: -0.62658776187450 + + Total energy: -12660.62946079330504 + + outer SCF iter = 1 RMS gradient = 0.30E-04 energy = -12660.6294607933 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.7 0.00002971 -12660.6298741303 -9.34E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.73E-01 3.6 -12660.6303284072 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.73E-01 7.1 0.00003034 -12660.6303330072 -4.59E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.94E-01 3.6 -12660.6309195033 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.94E-01 7.1 0.00002762 -12660.6309509044 -6.18E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.78E-01 3.6 -12660.6313623145 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.78E-01 7.1 0.00001842 -12660.6313788057 -4.28E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.57E-01 3.6 -12660.6314958686 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.57E-01 7.1 0.00001241 -12660.6315162740 -1.37E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.88E-01 3.6 -12660.6316006589 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.88E-01 7.1 0.00001038 -12660.6316126554 -9.64E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.71E-01 3.6 -12660.6316639066 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.71E-01 7.1 0.00000730 -12660.6316670426 -5.44E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.68E-01 3.6 -12660.6316928958 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.68E-01 7.1 0.00000569 -12660.6316929338 -2.59E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.86E-01 3.6 -12660.6317120011 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.86E-01 7.1 0.00000491 -12660.6317128999 -2.00E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.68E-01 3.6 -12660.6317237380 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.68E-01 7.1 0.00000345 -12660.6317246042 -1.17E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.70E-01 3.6 -12660.6317305374 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.70E-01 7.1 0.00000246 -12660.6317305426 -5.94E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.68E-01 3.6 -12660.6317334710 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.68E-01 7.1 0.00000170 -12660.6317334740 -2.93E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.64E-01 3.6 -12660.6317347905 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.64E-01 7.1 0.00000120 -12660.6317347959 -1.32E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.77E-01 3.6 -12660.6317355631 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.77E-01 7.1 0.00000100 -12660.6317355880 -7.92E-07 + + *** SCF run converged in 27 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000493226718 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.92583565599853 + Hartree energy: 5808.19715550633737 + Exchange-correlation energy: -1762.65704318473354 + Dispersion energy: -1.39205068112977 + + DFT+U energy: -0.62649217408976 + + Total energy: -12660.63173558804738 + + outer SCF iter = 2 RMS gradient = 0.10E-05 energy = -12660.6317355880 + outer SCF loop converged in 2 iterations or 77 steps + + + Integrated absolute spin density : 180.0102338429 + Ideal and single determinant S**2 : 0.000000 94.539099 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.189830 3.280210 -0.470040 -0.090380 + 2 O 1 3.216072 3.313342 -0.529414 -0.097270 + 3 O 1 3.219560 3.296161 -0.515720 -0.076601 + 4 O 1 3.210568 3.299288 -0.509856 -0.088719 + 5 O 1 3.208311 3.299890 -0.508201 -0.091579 + 6 O 1 3.218929 3.306790 -0.525718 -0.087861 + 7 O 1 3.211101 3.287239 -0.498340 -0.076138 + 8 O 1 3.223436 3.301374 -0.524810 -0.077938 + 9 O 1 3.231685 3.298120 -0.529805 -0.066434 + 10 O 1 3.269402 3.315312 -0.584714 -0.045910 + 11 O 1 3.225347 3.304897 -0.530244 -0.079549 + 12 O 1 3.201894 3.277452 -0.479346 -0.075558 + 13 O 1 3.204757 3.277216 -0.481973 -0.072459 + 14 O 1 3.234027 3.293295 -0.527322 -0.059268 + 15 O 1 3.207548 3.287966 -0.495514 -0.080418 + 16 O 1 3.235365 3.279493 -0.514858 -0.044128 + 17 Co 2 6.696934 9.506288 0.796778 -2.809354 + 18 Co 2 6.708901 9.507764 0.783336 -2.798863 + 19 Co 2 6.710284 9.516457 0.773259 -2.806173 + 20 Co 2 6.698699 9.504690 0.796611 -2.805991 + 21 Co 2 6.694309 9.502648 0.803043 -2.808339 + 22 Co 2 6.714120 9.516903 0.768978 -2.802783 + 23 Co 2 6.707023 9.523845 0.769132 -2.816822 + 24 Co 2 6.729186 9.517923 0.752890 -2.788737 + 25 Co 2 6.708143 9.524565 0.767292 -2.816423 + 26 Co 2 6.731518 9.523045 0.745437 -2.791527 + 27 Co 2 6.690676 9.504876 0.804448 -2.814200 + 28 Co 2 6.730359 9.519080 0.750562 -2.788721 + 29 Co 2 6.691335 9.503939 0.804726 -2.812603 + 30 Co 2 6.713127 9.515806 0.771067 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contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -12660.631736111585269 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 O 0.00206798 -0.00394428 -0.01902004 + 2 1 O 0.02045110 -0.02453025 0.04575390 + 3 1 O 0.01966500 0.00152591 -0.02433531 + 4 1 O 0.00196896 -0.00003192 -0.01219208 + 5 1 O -0.03399911 0.01790778 0.00067143 + 6 1 O -0.01502480 -0.00714546 -0.02339873 + 7 1 O -0.00068871 0.01075729 -0.06494115 + 8 1 O -0.00048123 0.00167572 0.01636933 + 9 1 O -0.00796931 0.00264277 -0.00372773 + 10 1 O 0.00426923 -0.00182877 0.00675474 + 11 1 O -0.00427720 0.00965107 -0.01655942 + 12 1 O -0.00891411 0.00956401 -0.03614294 + 13 1 O 0.00759646 -0.00283066 -0.01666392 + 14 1 O 0.00557681 -0.00085728 -0.01427095 + 15 1 O -0.01945733 0.00182387 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-0.00590933 -0.00634502 + 510 1 O -0.01129281 -0.00695435 0.01543703 + 511 4 H 0.00080883 0.00259748 -0.00431325 + 512 4 H 0.00240001 -0.00422972 -0.01777043 + 513 1 O -0.02966821 -0.02087628 0.00061187 + 514 4 H 0.00718695 0.01082387 0.00256905 + 515 4 H 0.01409486 0.00301258 0.00822476 + 516 1 O -0.00756700 -0.00442156 -0.00369481 + 517 4 H 0.00018415 -0.00946619 0.00382433 + 518 4 H 0.00853819 0.01536180 0.00398353 + 519 1 O 0.00287734 -0.02346242 0.02959368 + 520 4 H 0.00382283 -0.00498297 -0.00444835 + 521 4 H -0.01280513 0.02655123 -0.02662894 + 522 1 O 0.01056586 -0.03365979 0.00118272 + 523 4 H -0.00013305 0.01168888 -0.01764152 + 524 4 H -0.01624894 0.02321993 0.01797158 + 525 1 O 0.01856403 -0.00043844 0.00104459 + 526 4 H -0.02268933 -0.01057412 0.00471842 + 527 4 H 0.00148836 0.01040552 -0.00309321 + 528 1 O 0.01214082 0.01806706 -0.00399949 + 529 4 H 0.00285796 0.01403107 0.00491985 + 530 4 H -0.00280832 -0.00752230 0.00471645 + 531 1 O -0.00236292 0.00709590 0.00397773 + 532 4 H -0.00512100 -0.00470520 0.00272403 + 533 4 H 0.00378983 -0.00409973 -0.00475324 + SUM OF ATOMIC FORCES -0.00212571 -0.00271897 0.00361729 0.00499962 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 25 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 442.33 421.08 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606317361E+05 -0.126606622250E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.2 0.00445007 -12576.2358159634 -1.26E+04 + 2 OT LS 0.32E+00 3.8 -12597.0577683471 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00265077 -12636.1610989984 -5.99E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.25E+00 3.7 -12648.5771423244 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.25E+00 7.3 0.00254027 -12649.5600677559 -1.34E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.16E+00 3.7 -12654.0594660982 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.16E+00 7.3 0.00165447 -12656.7854594914 -7.23E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.12E+00 3.7 -12658.8155867194 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.12E+00 7.3 0.00081034 -12659.0607267977 -2.28E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.18E+00 3.8 -12659.7847975004 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.18E+00 7.3 0.00050581 -12659.8699848632 -8.09E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.18E+00 3.8 -12660.1875851538 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.18E+00 7.3 0.00041616 -12660.1875875238 -3.18E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.16E+00 3.8 -12660.3827342487 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.16E+00 7.3 0.00034030 -12660.3850261747 -1.97E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.14E+00 3.7 -12660.4948720454 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.14E+00 7.3 0.00027572 -12660.4979783376 -1.13E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.76E-01 3.8 -12660.5138951707 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.76E-01 7.3 0.00020620 -12660.5390314826 -4.11E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.13E+00 3.7 -12660.5712463412 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.13E+00 7.3 0.00014432 -12660.5771222290 -3.81E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.18E+00 3.8 -12660.6017579103 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.18E+00 7.3 0.00011998 -12660.6044925478 -2.74E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.11E+00 3.7 -12660.6110217601 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.11E+00 7.3 0.00011720 -12660.6159092038 -1.14E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.95E-01 3.7 -12660.6250140356 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.95E-01 7.3 0.00007998 -12660.6252720881 -9.36E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.14E+00 3.8 -12660.6309993638 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.14E+00 7.3 0.00006235 -12660.6316146844 -6.34E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.13E+00 3.8 -12660.6351657952 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.13E+00 7.3 0.00005522 -12660.6351873265 -3.57E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.87E-01 3.7 -12660.6366425123 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.87E-01 7.3 0.00004244 -12660.6370801113 -1.89E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.12E+00 3.8 -12660.6384841357 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.12E+00 7.3 0.00002892 -12660.6385822119 -1.50E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.17E+00 3.7 -12660.6394867862 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.17E+00 7.3 0.00002408 -12660.6395743216 -9.92E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.11E+00 3.7 -12660.6399103358 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.11E+00 7.4 0.00002319 -12660.6400295027 -4.55E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.94E-01 3.7 -12660.6403790919 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.94E-01 7.3 0.00001642 -12660.6403898781 -3.60E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.15E+00 3.7 -12660.6406365427 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.15E+00 7.3 0.00001222 -12660.6406749735 -2.85E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.15E+00 3.7 -12660.6408322415 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.15E+00 7.3 0.00001058 -12660.6408322443 -1.57E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.96E-01 3.8 -12660.6408872310 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.96E-01 7.3 0.00000970 -12660.6409091706 -7.69E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.11E+00 3.8 -12660.6409832029 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.11E+00 7.3 0.00000659 -12660.6409847897 -7.56E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.16E+00 3.8 -12660.6410296183 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000440933948 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.66277556636851 + Hartree energy: 5809.11112410516944 + Exchange-correlation energy: -1762.31773313518170 + Dispersion energy: -1.39348371147140 + + DFT+U energy: -0.62457120979183 + + Total energy: -12660.64102961826393 + + outer SCF iter = 1 RMS gradient = 0.66E-05 energy = -12660.6410296183 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.4 0.00000705 -12660.6410335845 -4.88E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.51E-01 3.6 -12660.6410462152 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.51E-01 7.0 0.00000546 -12660.6410518523 -1.83E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.11E+00 3.6 -12660.6410685113 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.11E+00 7.1 0.00000529 -12660.6410747110 -2.29E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.85E-01 3.6 -12660.6410905483 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.85E-01 7.1 0.00000472 -12660.6410917267 -1.70E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.68E-01 3.6 -12660.6411019032 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.68E-01 7.1 0.00000312 -12660.6411025771 -1.09E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.69E-01 3.6 -12660.6411073489 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.69E-01 7.2 0.00000220 -12660.6411073495 -4.77E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.68E-01 3.6 -12660.6411097194 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.68E-01 7.1 0.00000164 -12660.6411097195 -2.37E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.81E-01 3.6 -12660.6411112374 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.81E-01 7.1 0.00000140 -12660.6411112763 -1.56E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.82E-01 3.6 -12660.6411124181 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.82E-01 7.1 0.00000117 -12660.6411124182 -1.14E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.67E-01 3.6 -12660.6411130500 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.67E-01 7.1 0.00000084 -12660.6411130810 -6.63E-07 + + *** SCF run converged in 19 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000440933948 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.69201124009032 + Hartree energy: 5809.08686103654782 + Exchange-correlation energy: -1762.32239596160798 + Dispersion energy: -1.39348371147140 + + DFT+U energy: -0.62496445123157 + + Total energy: -12660.64111308103020 + + outer SCF iter = 2 RMS gradient = 0.84E-06 energy = -12660.6411130810 + outer SCF loop converged in 2 iterations or 69 steps + + + Integrated absolute spin density : 179.9771864297 + Ideal and single determinant S**2 : 0.000000 94.542337 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.219055 3.301990 -0.521045 -0.082936 + 2 O 1 3.207511 3.314513 -0.522025 -0.107002 + 3 O 1 3.227158 3.301637 -0.528795 -0.074479 + 4 O 1 3.232571 3.303381 -0.535952 -0.070810 + 5 O 1 3.204081 3.284897 -0.488978 -0.080816 + 6 O 1 3.222068 3.292720 -0.514788 -0.070652 + 7 O 1 3.214556 3.299981 -0.514537 -0.085425 + 8 O 1 3.219106 3.293999 -0.513105 -0.074893 + 9 O 1 3.236969 3.304932 -0.541901 -0.067964 + 10 O 1 3.263632 3.316563 -0.580195 -0.052931 + 11 O 1 3.231957 3.301075 -0.533032 -0.069119 + 12 O 1 3.198223 3.286684 -0.484907 -0.088460 + 13 O 1 3.215843 3.288025 -0.503868 -0.072182 + 14 O 1 3.225898 3.298709 -0.524607 -0.072811 + 15 O 1 3.206999 3.277860 -0.484859 -0.070860 + 16 O 1 3.253311 3.312098 -0.565409 -0.058787 + 17 Co 2 6.726386 9.521561 0.752053 -2.795175 + 18 Co 2 6.714307 9.513509 0.772184 -2.799202 + 19 Co 2 6.714603 9.512506 0.772891 -2.797903 + 20 Co 2 6.701275 9.502194 0.796531 -2.800918 + 21 Co 2 6.728142 9.517338 0.754520 -2.789195 + 22 Co 2 6.711923 9.517883 0.770194 -2.805960 + 23 Co 2 6.715117 9.530719 0.754164 -2.815603 + 24 Co 2 6.707907 9.511632 0.780461 -2.803725 + 25 Co 2 6.712191 9.527509 0.760300 -2.815317 + 26 Co 2 6.699451 9.501750 0.798799 -2.802299 + 27 Co 2 6.692086 9.504706 0.803208 -2.812620 + 28 Co 2 6.710365 9.511769 0.777866 -2.801404 + 29 Co 2 6.699467 9.510374 0.790159 -2.810906 + 30 Co 2 6.708156 9.510534 0.781310 -2.802379 + 31 Co 2 6.712496 9.515225 0.772279 -2.802728 + 32 Co 2 6.703094 9.504046 0.792861 -2.800952 + 33 O 1 3.385781 3.376693 -0.762475 0.009088 + 34 O 1 3.380990 3.388236 -0.769227 -0.007246 + 35 O 1 3.387115 3.375267 -0.762382 0.011849 + 36 O 1 3.395256 3.376760 -0.772017 0.018496 + 37 O 1 3.375678 3.382510 -0.758188 -0.006833 + 38 O 1 3.383637 3.378018 -0.761655 0.005618 + 39 O 1 3.381686 3.363236 -0.744923 0.018450 + 40 O 1 3.371326 3.381469 -0.752796 -0.010143 + 41 O 1 3.382295 3.386649 -0.768944 -0.004354 + 42 O 1 3.375503 3.379219 -0.754722 -0.003716 + 43 O 1 3.369277 3.385014 -0.754291 -0.015737 + 44 O 1 3.373000 3.377405 -0.750405 -0.004405 + 45 O 1 3.385601 3.374602 -0.760204 0.010999 + 46 O 1 3.372836 3.396537 -0.769374 -0.023701 + 47 O 1 3.376908 3.385672 -0.762580 -0.008765 + 48 O 1 3.383838 3.370521 -0.754359 0.013317 + 49 Co 3 9.510611 6.735336 0.754053 2.775274 + 50 Co 3 9.504990 6.726557 0.768453 2.778432 + 51 Co 3 9.516736 6.740664 0.742599 2.776072 + 52 Co 3 9.508902 6.736975 0.754123 2.771927 + 53 Co 3 9.511215 6.729511 0.759274 2.781705 + 54 Co 3 9.508136 6.726584 0.765280 2.781553 + 55 Co 3 9.512090 6.739588 0.748321 2.772502 + 56 Co 3 9.509648 6.733339 0.757013 2.776309 + 57 Co 3 9.505431 6.732025 0.762544 2.773406 + 58 Co 3 9.508922 6.732733 0.758345 2.776188 + 59 Co 3 9.507179 6.735044 0.757777 2.772134 + 60 Co 3 9.517587 6.742271 0.740142 2.775316 + 61 Co 3 9.513612 6.741062 0.745327 2.772550 + 62 Co 3 9.508815 6.733977 0.757208 2.774838 + 63 Co 3 9.509287 6.728464 0.762249 2.780822 + 64 Co 3 9.507042 6.734375 0.758583 2.772668 + 65 O 1 3.370718 3.380006 -0.750724 -0.009288 + 66 O 1 3.380258 3.372466 -0.752724 0.007793 + 67 O 1 3.361916 3.382348 -0.744264 -0.020432 + 68 O 1 3.384376 3.372793 -0.757169 0.011583 + 69 O 1 3.382308 3.382044 -0.764353 0.000264 + 70 O 1 3.372684 3.374055 -0.746739 -0.001370 + 71 O 1 3.375731 3.385448 -0.761179 -0.009717 + 72 O 1 3.373183 3.381348 -0.754530 -0.008165 + 73 O 1 3.376276 3.378474 -0.754750 -0.002198 + 74 O 1 3.386640 3.355715 -0.742355 0.030926 + 75 O 1 3.376944 3.377270 -0.754213 -0.000326 + 76 O 1 3.372313 3.388875 -0.761188 -0.016563 + 77 O 1 3.382670 3.373437 -0.756107 0.009233 + 78 O 1 3.385855 3.377221 -0.763077 0.008634 + 79 O 1 3.380191 3.382523 -0.762714 -0.002333 + 80 O 1 3.383145 3.381621 -0.764767 0.001524 + 81 Co 2 6.730999 9.511096 0.757904 -2.780097 + 82 Co 2 6.729390 9.505787 0.764823 -2.776397 + 83 Co 2 6.733249 9.504850 0.761901 -2.771601 + 84 Co 2 6.730642 9.510660 0.758698 -2.780017 + 85 Co 2 6.734470 9.511722 0.753808 -2.777251 + 86 Co 2 6.726466 9.508076 0.765458 -2.781610 + 87 Co 2 6.750425 9.519063 0.730512 -2.768638 + 88 Co 2 6.729021 9.510481 0.760498 -2.781460 + 89 Co 2 6.730888 9.506326 0.762786 -2.775437 + 90 Co 2 6.746819 9.517321 0.735860 -2.770502 + 91 Co 2 6.743326 9.515424 0.741250 -2.772098 + 92 Co 2 6.734622 9.507681 0.757697 -2.773059 + 93 Co 2 6.728014 9.508582 0.763404 -2.780567 + 94 Co 2 6.723394 9.511793 0.764812 -2.788399 + 95 Co 2 6.731384 9.503026 0.765590 -2.771642 + 96 Co 2 6.740906 9.515916 0.743178 -2.775009 + 97 O 1 3.377544 3.384711 -0.762255 -0.007167 + 98 O 1 3.390636 3.366586 -0.757222 0.024049 + 99 O 1 3.380618 3.377766 -0.758385 0.002852 + 100 O 1 3.374394 3.383392 -0.757786 -0.008998 + 101 O 1 3.382223 3.381680 -0.763902 0.000543 + 102 O 1 3.374751 3.383107 -0.757859 -0.008356 + 103 O 1 3.389892 3.376700 -0.766592 0.013192 + 104 O 1 3.373765 3.385695 -0.759460 -0.011929 + 105 O 1 3.381667 3.383154 -0.764822 -0.001487 + 106 O 1 3.371084 3.368148 -0.739233 0.002936 + 107 O 1 3.383257 3.372922 -0.756179 0.010335 + 108 O 1 3.378390 3.369024 -0.747414 0.009366 + 109 O 1 3.382538 3.380007 -0.762545 0.002531 + 110 O 1 3.387979 3.365238 -0.753217 0.022742 + 111 O 1 3.393652 3.378650 -0.772302 0.015002 + 112 O 1 3.357809 3.396848 -0.754657 -0.039039 + 113 Co 3 9.516654 6.717042 0.766305 2.799612 + 114 Co 3 9.504777 6.688036 0.807187 2.816741 + 115 Co 3 9.506802 6.694365 0.798833 2.812438 + 116 Co 3 9.528777 6.738692 0.732531 2.790086 + 117 Co 3 9.503166 6.685042 0.811792 2.818124 + 118 Co 3 9.512266 6.712593 0.775141 2.799674 + 119 Co 3 9.517585 6.711074 0.771341 2.806510 + 120 Co 3 9.526975 6.739389 0.733636 2.787586 + 121 Co 3 9.513275 6.713462 0.773263 2.799812 + 122 Co 3 9.511355 6.707658 0.780987 2.803697 + 123 Co 3 9.507844 6.711269 0.780887 2.796575 + 124 Co 3 9.512500 6.704150 0.783351 2.808350 + 125 Co 3 9.514482 6.718436 0.767082 2.796046 + 126 Co 3 9.520728 6.725930 0.753342 2.794798 + 127 Co 3 9.509499 6.715785 0.774716 2.793714 + 128 Co 3 9.518784 6.716187 0.765029 2.802597 + 129 O 1 3.300198 3.219581 -0.519778 0.080617 + 130 O 1 3.299277 3.213574 -0.512851 0.085703 + 131 O 1 3.293519 3.212252 -0.505771 0.081267 + 132 O 1 3.296667 3.220292 -0.516959 0.076375 + 133 O 1 3.292005 3.211939 -0.503944 0.080065 + 134 O 1 3.308459 3.209903 -0.518363 0.098556 + 135 O 1 3.286100 3.243643 -0.529742 0.042457 + 136 O 1 3.285497 3.201536 -0.487033 0.083961 + 137 O 1 3.288307 3.196871 -0.485178 0.091436 + 138 O 1 3.294822 3.227120 -0.521942 0.067702 + 139 O 1 3.279920 3.207567 -0.487487 0.072353 + 140 O 1 3.312515 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0.01413359 0.00656024 + 447 1 O -0.01056373 0.00209564 -0.02706347 + 448 4 H 0.01846077 -0.02205394 0.02273232 + 449 4 H -0.00398178 0.01466156 -0.00217356 + 450 1 O -0.00794534 -0.04465603 0.01914402 + 451 4 H -0.00607157 0.01070695 -0.00558141 + 452 4 H 0.01435379 0.03411902 -0.01092400 + 453 1 O -0.00052809 0.01540842 0.01630252 + 454 4 H 0.00687505 -0.01456954 0.00854464 + 455 4 H 0.00347937 -0.00397041 -0.01639314 + 456 1 O -0.00900827 -0.00893218 0.01781534 + 457 4 H 0.00354375 0.00929475 -0.01088651 + 458 4 H -0.00215017 0.00282309 -0.00042835 + 459 1 O -0.01911867 0.01546192 0.04135054 + 460 4 H 0.02814109 -0.00325582 -0.03966196 + 461 4 H -0.00879577 -0.01615030 -0.00297369 + 462 1 O -0.01785712 -0.02266848 0.00843307 + 463 4 H 0.01841062 0.02044253 -0.01749296 + 464 4 H -0.00272552 0.00760862 0.00555005 + 465 1 O -0.00616288 -0.00859764 0.01027553 + 466 4 H -0.00215031 0.01427651 -0.00053782 + 467 4 H 0.00098047 -0.00506238 -0.00542966 + 468 1 O 0.02322459 -0.01358687 0.01381091 + 469 4 H 0.00757976 -0.00837548 -0.00073267 + 470 4 H -0.02506035 0.02127562 -0.01381031 + 471 1 O -0.07261008 -0.01514033 -0.01827044 + 472 4 H 0.05297561 0.00595015 0.02254058 + 473 4 H 0.01577477 0.01408526 -0.00811548 + 474 1 O 0.01515890 0.01874551 0.01308611 + 475 4 H -0.01373520 -0.02001158 -0.01482112 + 476 4 H 0.00074833 -0.00429352 -0.00493159 + 477 1 O -0.02427670 0.00771176 -0.04714618 + 478 4 H -0.00067039 0.00515736 0.01198307 + 479 4 H 0.02233340 -0.02148108 0.01692170 + 480 1 O 0.01898387 -0.01056460 0.01775744 + 481 4 H -0.02192320 -0.01023394 -0.02671494 + 482 4 H 0.00245767 0.02329060 0.00354349 + 483 1 O 0.00369777 0.01632991 -0.00980677 + 484 4 H 0.00256148 -0.02233112 -0.00656257 + 485 4 H -0.00180434 0.01073480 0.01819290 + 486 1 O -0.01563043 0.02690092 -0.02068855 + 487 4 H 0.00148055 -0.00748556 0.01299631 + 488 4 H 0.00642069 -0.02253878 0.00468426 + 489 1 O 0.00524831 -0.01944969 -0.01166605 + 490 4 H -0.00654930 -0.00682375 -0.00549463 + 491 4 H -0.00024417 0.02392462 0.01252186 + 492 1 O -0.00293837 0.01252041 -0.01645992 + 493 4 H 0.00356778 -0.00061125 0.01132089 + 494 4 H -0.01380097 -0.00455798 0.00049133 + 495 1 O 0.05973351 0.01524173 -0.04350617 + 496 4 H -0.00553650 0.00390089 0.02094234 + 497 4 H -0.05064231 -0.02198486 0.01449335 + 498 1 O 0.00412477 -0.00090662 -0.00652767 + 499 4 H 0.00251287 -0.00339746 -0.00042647 + 500 4 H -0.00025125 0.00491325 0.01794609 + 501 1 O 0.01087563 -0.03453025 0.01421065 + 502 4 H -0.02029131 0.00925610 0.00479013 + 503 4 H 0.00801987 0.02630254 -0.00247209 + 504 1 O 0.00323553 -0.02733738 -0.02104090 + 505 4 H 0.00157976 0.00179292 0.00416262 + 506 4 H -0.01021856 0.01287139 0.03165849 + 507 1 O -0.00076716 0.00544166 0.00253390 + 508 4 H 0.00470923 -0.00015861 -0.00224200 + 509 4 H -0.00506714 -0.00520425 0.00310810 + 510 1 O -0.00178045 0.00539431 -0.02971497 + 511 4 H -0.00102567 -0.01396579 -0.00194887 + 512 4 H 0.00613605 0.00909994 0.03323295 + 513 1 O 0.04788155 0.00793106 -0.02627857 + 514 4 H -0.02181752 -0.03209153 0.01921531 + 515 4 H -0.03161476 0.01145331 0.00522563 + 516 1 O -0.01940149 0.00445033 -0.00137235 + 517 4 H 0.00850387 0.00676419 -0.00376785 + 518 4 H 0.00602029 -0.00478785 -0.00608028 + 519 1 O -0.01468423 0.02389396 -0.01914903 + 520 4 H 0.01568580 -0.01547818 0.02195450 + 521 4 H 0.00708810 0.00874562 -0.01052283 + 522 1 O -0.01526433 -0.02077565 -0.03050063 + 523 4 H 0.02640575 0.00549313 0.00866566 + 524 4 H -0.01305100 0.01107750 0.01537100 + 525 1 O 0.01428293 -0.01235164 0.00654066 + 526 4 H 0.01282204 0.00535934 0.01477653 + 527 4 H -0.02181821 0.00613620 -0.01347623 + 528 1 O -0.00092223 0.00443962 0.01539927 + 529 4 H -0.00810729 -0.01041312 -0.00116267 + 530 4 H 0.00931796 0.00559197 -0.01170651 + 531 1 O -0.02341931 -0.01370985 0.03428085 + 532 4 H 0.00731185 0.01327173 -0.00904691 + 533 4 H 0.00906953 -0.00347239 -0.02398571 + SUM OF ATOMIC FORCES 0.00305689 0.00518728 -0.00039567 0.00603399 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 26 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 397.97 420.16 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606411135E+05 -0.126606613806E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.1 0.00430390 -12570.8443886736 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.8 -12590.5395758804 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00256309 -12630.5132382593 -5.97E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.35E+00 3.8 -12646.8754275153 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.35E+00 7.4 0.00258517 -12647.3196689106 -1.68E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.19E+00 3.8 -12649.5782525572 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.19E+00 7.3 0.00136667 -12655.2235051830 -7.90E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.16E+00 3.8 -12657.3828387212 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.16E+00 7.3 0.00084852 -12657.4283773071 -2.20E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.26E+00 3.8 -12658.5833287466 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.26E+00 7.4 0.00084143 -12658.6404340326 -1.21E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.15E+00 3.8 -12658.9065426577 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.15E+00 7.3 0.00075646 -12659.2551198942 -6.15E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.13E+00 3.8 -12659.7913662998 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.13E+00 7.3 0.00052861 -12659.8059293373 -5.51E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.13E+00 3.8 -12660.0620777124 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.13E+00 7.3 0.00047700 -12660.0621045080 -2.56E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.11E+00 3.8 -12660.2230182696 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.11E+00 7.3 0.00035689 -12660.2344943618 -1.72E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.21E+00 3.8 -12660.3781249158 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.21E+00 7.3 0.00031743 -12660.4213967594 -1.87E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.14E+00 3.8 -12660.4938138490 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.14E+00 7.3 0.00026527 -12660.5220545953 -1.01E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.96E-01 3.8 -12660.5609503416 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.96E-01 7.3 0.00017678 -12660.5701707483 -4.81E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.17E+00 3.8 -12660.6005947617 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.17E+00 7.3 0.00014685 -12660.6074542896 -3.73E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.17E+00 3.7 -12660.6342788785 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.17E+00 7.3 0.00014317 -12660.6342888989 -2.68E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.12E+00 3.8 -12660.6493463265 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.12E+00 7.3 0.00012238 -12660.6521925779 -1.79E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.13E+00 3.8 -12660.6663229804 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.13E+00 7.3 0.00008744 -12660.6664073982 -1.42E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.19E+00 3.8 -12660.6758065170 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.19E+00 7.3 0.00007964 -12660.6765582720 -1.02E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.13E+00 3.8 -12660.6812071479 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.13E+00 7.5 0.00007454 -12660.6822973347 -5.74E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.15E+00 3.8 -12660.6880078862 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.15E+00 7.3 0.00005509 -12660.6880944309 -5.80E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.18E+00 3.8 -12660.6918751295 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.18E+00 7.3 0.00004616 -12660.6920020601 -3.91E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.13E+00 3.8 -12660.6937499941 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.13E+00 7.3 0.00004085 -12660.6939982012 -2.00E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.14E+00 3.7 -12660.6957040378 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.14E+00 7.3 0.00003761 -12660.6957160464 -1.72E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.19E+00 3.8 -12660.6975094002 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.19E+00 7.3 0.00003589 -12660.6976070164 -1.89E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.20E+00 3.8 -12660.6994682448 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.20E+00 7.3 0.00003592 -12660.6994829193 -1.88E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.17E+00 3.8 -12660.7010422163 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000465111814 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.26108610224765 + Hartree energy: 5808.63871301296786 + Exchange-correlation energy: -1762.50056759846257 + Dispersion energy: -1.38853784058884 + + DFT+U energy: -0.63259490086828 + + Total energy: -12660.70104221628026 + + outer SCF iter = 1 RMS gradient = 0.36E-04 energy = -12660.7010422163 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.5 0.00007871 -12660.7010912893 -1.61E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.16E+00 3.6 -12660.7063836682 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.16E+00 7.1 0.00008922 -12660.7080796632 -6.99E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.70E-01 3.6 -12660.7058532829 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.70E-01 7.1 0.00005044 -12660.7120751171 -4.00E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.55E-01 3.6 -12660.7130056567 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.55E-01 7.1 0.00002759 -12660.7130807499 -1.01E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.64E-01 3.6 -12660.7134211714 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.64E-01 7.1 0.00001960 -12660.7134272900 -3.47E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.68E-01 3.6 -12660.7136132359 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.68E-01 7.1 0.00001270 -12660.7136139893 -1.87E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.65E-01 3.6 -12660.7136881879 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.65E-01 7.1 0.00000852 -12660.7136884005 -7.44E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.65E-01 3.6 -12660.7137222573 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.65E-01 7.1 0.00000567 -12660.7137222608 -3.39E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.70E-01 3.6 -12660.7137382765 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.70E-01 7.1 0.00000376 -12660.7137383528 -1.61E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.68E-01 3.6 -12660.7137451624 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.68E-01 7.2 0.00000284 -12660.7137451717 -6.82E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.75E-01 3.6 -12660.7137494636 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.75E-01 7.1 0.00000215 -12660.7137495058 -4.33E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.69E-01 3.6 -12660.7137517529 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.69E-01 7.1 0.00000145 -12660.7137517724 -2.27E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.64E-01 3.6 -12660.7137527189 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.64E-01 7.1 0.00000102 -12660.7137527248 -9.52E-07 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.73E-01 3.6 -12660.7137532636 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.73E-01 7.1 0.00000083 -12660.7137532731 -5.48E-07 + + *** SCF run converged in 27 steps *** + + + Electronic density on regular grids: -2552.0000000018 -0.0000000018 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000019 + Total charge density g-space grids: -0.0000000019 + + Overlap energy of the core charge distribution: 0.00000465111814 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.33182248790672 + Hartree energy: 5808.57473380946976 + Exchange-correlation energy: -1762.51996731746817 + Dispersion energy: -1.38853784058884 + + DFT+U energy: -0.63266342080653 + + Total energy: -12660.71375327306305 + + outer SCF iter = 2 RMS gradient = 0.83E-06 energy = -12660.7137532731 + outer SCF loop converged in 2 iterations or 77 steps + + + Integrated absolute spin density : 180.0159115116 + Ideal and single determinant S**2 : 0.000000 94.549799 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.207885 3.318017 -0.525902 -0.110132 + 2 O 1 3.210520 3.290353 -0.500873 -0.079833 + 3 O 1 3.205898 3.279454 -0.485352 -0.073557 + 4 O 1 3.235498 3.297907 -0.533405 -0.062408 + 5 O 1 3.198203 3.282015 -0.480217 -0.083812 + 6 O 1 3.197055 3.290284 -0.487339 -0.093229 + 7 O 1 3.228835 3.314670 -0.543505 -0.085835 + 8 O 1 3.228575 3.307456 -0.536031 -0.078881 + 9 O 1 3.220311 3.293733 -0.514044 -0.073421 + 10 O 1 3.221867 3.310744 -0.532611 -0.088877 + 11 O 1 3.202540 3.278054 -0.480594 -0.075514 + 12 O 1 3.225362 3.292675 -0.518038 -0.067313 + 13 O 1 3.227515 3.298257 -0.525772 -0.070742 + 14 O 1 3.231835 3.306343 -0.538178 -0.074509 + 15 O 1 3.221215 3.274817 -0.496032 -0.053602 + 16 O 1 3.229214 3.294537 -0.523752 -0.065323 + 17 Co 2 6.715478 9.510285 0.774237 -2.794808 + 18 Co 2 6.706588 9.513341 0.780071 -2.806753 + 19 Co 2 6.719227 9.512943 0.767830 -2.793716 + 20 Co 2 6.727149 9.520404 0.752447 -2.793255 + 21 Co 2 6.699270 9.507416 0.793313 -2.808146 + 22 Co 2 6.712836 9.519191 0.767973 -2.806355 + 23 Co 2 6.712043 9.525321 0.762636 -2.813279 + 24 Co 2 6.723121 9.517772 0.759107 -2.794651 + 25 Co 2 6.712454 9.521425 0.766121 -2.808971 + 26 Co 2 6.718369 9.516960 0.764671 -2.798591 + 27 Co 2 6.704744 9.507543 0.787713 -2.802799 + 28 Co 2 6.714226 9.514282 0.771492 -2.800055 + 29 Co 2 6.703278 9.513078 0.783644 -2.809800 + 30 Co 2 6.713140 9.518154 0.768706 -2.805015 + 31 Co 2 6.707403 9.511131 0.781466 -2.803728 + 32 Co 2 6.708626 9.513955 0.777419 -2.805329 + 33 O 1 3.383993 3.379434 -0.763426 0.004559 + 34 O 1 3.384830 3.377567 -0.762397 0.007263 + 35 O 1 3.369973 3.380924 -0.750897 -0.010951 + 36 O 1 3.377565 3.397233 -0.774798 -0.019668 + 37 O 1 3.382184 3.373995 -0.756179 0.008189 + 38 O 1 3.378908 3.374996 -0.753904 0.003912 + 39 O 1 3.371298 3.386484 -0.757782 -0.015186 + 40 O 1 3.375911 3.372433 -0.748344 0.003478 + 41 O 1 3.364526 3.383206 -0.747732 -0.018680 + 42 O 1 3.384955 3.371579 -0.756534 0.013376 + 43 O 1 3.372875 3.379806 -0.752681 -0.006932 + 44 O 1 3.384851 3.370998 -0.755849 0.013853 + 45 O 1 3.378817 3.369206 -0.748023 0.009611 + 46 O 1 3.372380 3.373565 -0.745945 -0.001185 + 47 O 1 3.367044 3.386135 -0.753178 -0.019091 + 48 O 1 3.389821 3.377831 -0.767652 0.011990 + 49 Co 3 9.509969 6.729004 0.761027 2.780966 + 50 Co 3 9.506208 6.728352 0.765440 2.777855 + 51 Co 3 9.508778 6.728405 0.762817 2.780373 + 52 Co 3 9.507860 6.736293 0.755847 2.771567 + 53 Co 3 9.511778 6.735736 0.752486 2.776043 + 54 Co 3 9.513847 6.729954 0.756198 2.783893 + 55 Co 3 9.510749 6.733940 0.755311 2.776809 + 56 Co 3 9.508580 6.733266 0.758155 2.775314 + 57 Co 3 9.513514 6.736702 0.749784 2.776813 + 58 Co 3 9.512413 6.733728 0.753859 2.778685 + 59 Co 3 9.506757 6.723585 0.769659 2.783172 + 60 Co 3 9.512827 6.738440 0.748734 2.774387 + 61 Co 3 9.509438 6.728215 0.762347 2.781223 + 62 Co 3 9.510602 6.736929 0.752469 2.773672 + 63 Co 3 9.513578 6.736862 0.749560 2.776716 + 64 Co 3 9.512286 6.739765 0.747949 2.772521 + 65 O 1 3.371705 3.377786 -0.749491 -0.006080 + 66 O 1 3.385844 3.374866 -0.760711 0.010978 + 67 O 1 3.382312 3.366535 -0.748847 0.015777 + 68 O 1 3.378477 3.381433 -0.759909 -0.002956 + 69 O 1 3.381055 3.379336 -0.760391 0.001719 + 70 O 1 3.375495 3.379135 -0.754630 -0.003640 + 71 O 1 3.365869 3.390583 -0.756452 -0.024715 + 72 O 1 3.380676 3.391880 -0.772556 -0.011204 + 73 O 1 3.372365 3.392786 -0.765150 -0.020421 + 74 O 1 3.363937 3.385204 -0.749141 -0.021267 + 75 O 1 3.374372 3.389590 -0.763962 -0.015218 + 76 O 1 3.386903 3.366207 -0.753110 0.020697 + 77 O 1 3.382829 3.372447 -0.755276 0.010382 + 78 O 1 3.383635 3.373364 -0.756999 0.010272 + 79 O 1 3.376179 3.390235 -0.766413 -0.014056 + 80 O 1 3.378726 3.386729 -0.765455 -0.008004 + 81 Co 2 6.729196 9.508066 0.762738 -2.778870 + 82 Co 2 6.738826 9.508249 0.752925 -2.769423 + 83 Co 2 6.736198 9.507242 0.756559 -2.771044 + 84 Co 2 6.736170 9.514464 0.749366 -2.778294 + 85 Co 2 6.729868 9.509008 0.761125 -2.779140 + 86 Co 2 6.732472 9.513390 0.754138 -2.780919 + 87 Co 2 6.737425 9.508204 0.754371 -2.770780 + 88 Co 2 6.730001 9.514136 0.755864 -2.784135 + 89 Co 2 6.731069 9.512437 0.756494 -2.781368 + 90 Co 2 6.748456 9.514106 0.737439 -2.765650 + 91 Co 2 6.737561 9.507731 0.754708 -2.770169 + 92 Co 2 6.726403 9.506692 0.766906 -2.780289 + 93 Co 2 6.724891 9.507661 0.767449 -2.782770 + 94 Co 2 6.728239 9.508652 0.763110 -2.780413 + 95 Co 2 6.730629 9.502883 0.766488 -2.772254 + 96 Co 2 6.739846 9.514552 0.745602 -2.774706 + 97 O 1 3.387590 3.376475 -0.764065 0.011115 + 98 O 1 3.373267 3.381442 -0.754710 -0.008175 + 99 O 1 3.392563 3.368958 -0.761521 0.023605 + 100 O 1 3.383639 3.377923 -0.761561 0.005716 + 101 O 1 3.365665 3.381001 -0.746666 -0.015336 + 102 O 1 3.387329 3.374340 -0.761668 0.012989 + 103 O 1 3.371708 3.377316 -0.749024 -0.005609 + 104 O 1 3.390238 3.369281 -0.759519 0.020957 + 105 O 1 3.385221 3.370578 -0.755799 0.014643 + 106 O 1 3.386543 3.374595 -0.761138 0.011947 + 107 O 1 3.383115 3.372477 -0.755592 0.010638 + 108 O 1 3.380160 3.373024 -0.753184 0.007137 + 109 O 1 3.388632 3.377629 -0.766261 0.011003 + 110 O 1 3.373162 3.368461 -0.741623 0.004701 + 111 O 1 3.379820 3.362240 -0.742059 0.017580 + 112 O 1 3.384236 3.374708 -0.758944 0.009528 + 113 Co 3 9.519998 6.716455 0.763548 2.803543 + 114 Co 3 9.512368 6.702044 0.785588 2.810324 + 115 Co 3 9.513122 6.693892 0.792986 2.819230 + 116 Co 3 9.516909 6.712681 0.770410 2.804229 + 117 Co 3 9.505070 6.701161 0.793769 2.803909 + 118 Co 3 9.522068 6.728613 0.749319 2.793454 + 119 Co 3 9.515906 6.705106 0.778988 2.810799 + 120 Co 3 9.526870 6.725384 0.747746 2.801485 + 121 Co 3 9.521846 6.741731 0.736424 2.780115 + 122 Co 3 9.516567 6.707027 0.776406 2.809540 + 123 Co 3 9.514110 6.720417 0.765473 2.793693 + 124 Co 3 9.510646 6.709272 0.780082 2.801374 + 125 Co 3 9.504117 6.703141 0.792743 2.800976 + 126 Co 3 9.517422 6.714549 0.768029 2.802873 + 127 Co 3 9.508252 6.715877 0.775871 2.792375 + 128 Co 3 9.516733 6.719710 0.763557 2.797022 + 129 O 1 3.303215 3.247932 -0.551147 0.055283 + 130 O 1 3.297514 3.219818 -0.517332 0.077696 + 131 O 1 3.284810 3.203640 -0.488450 0.081170 + 132 O 1 3.289689 3.218594 -0.508283 0.071095 + 133 O 1 3.291655 3.213820 -0.505476 0.077835 + 134 O 1 3.281189 3.195330 -0.476519 0.085860 + 135 O 1 3.320032 3.267961 -0.587993 0.052071 + 136 O 1 3.285048 3.204371 -0.489419 0.080677 + 137 O 1 3.303246 3.212277 -0.515523 0.090969 + 138 O 1 3.294694 3.213612 -0.508306 0.081082 + 139 O 1 3.273849 3.197632 -0.471481 0.076217 + 140 O 1 3.281197 3.204200 -0.485398 0.076997 + 141 O 1 3.290081 3.227230 -0.517311 0.062850 + 142 O 1 3.307990 3.240713 -0.548702 0.067277 + 143 O 1 3.310323 3.235118 -0.545441 0.075205 + 144 O 1 3.294740 3.220025 -0.514765 0.074715 + 145 H 4 0.421186 0.426201 0.152613 -0.005016 + 146 H 4 0.442760 0.448415 0.108825 -0.005656 + 147 H 4 0.423778 0.428387 0.147835 -0.004610 + 148 H 4 0.431889 0.440388 0.127723 -0.008499 + 149 H 4 0.439257 0.447905 0.112838 -0.008647 + 150 H 4 0.435317 0.438820 0.125862 -0.003503 + 151 H 4 0.425589 0.430954 0.143457 -0.005365 + 152 H 4 0.428907 0.432607 0.138485 -0.003700 + 153 H 4 0.432238 0.437188 0.130574 -0.004950 + 154 H 4 0.425722 0.432475 0.141804 -0.006753 + 155 H 4 0.434647 0.443199 0.122154 -0.008553 + 156 H 4 0.440737 0.448304 0.110959 -0.007568 + 157 H 4 0.417779 0.428939 0.153282 -0.011160 + 158 H 4 0.422517 0.429740 0.147743 -0.007223 + 159 H 4 0.426653 0.436227 0.137121 -0.009574 + 160 H 4 0.438266 0.445705 0.116029 -0.007438 + 161 H 4 0.435949 0.429284 0.134767 0.006666 + 162 H 4 0.436110 0.431645 0.132245 0.004465 + 163 H 4 0.444657 0.440789 0.114555 0.003868 + 164 H 4 0.435750 0.428406 0.135844 0.007344 + 165 H 4 0.437674 0.434632 0.127694 0.003042 + 166 H 4 0.434502 0.431553 0.133945 0.002949 + 167 H 4 0.437959 0.435634 0.126406 0.002325 + 168 H 4 0.432229 0.424826 0.142945 0.007403 + 169 H 4 0.438533 0.432278 0.129190 0.006255 + 170 H 4 0.430602 0.423180 0.146218 0.007422 + 171 H 4 0.436346 0.430809 0.132845 0.005537 + 172 H 4 0.439616 0.436108 0.124276 0.003508 + 173 H 4 0.441647 0.435853 0.122500 0.005794 + 174 H 4 0.437182 0.430001 0.132817 0.007180 + 175 H 4 0.436407 0.426369 0.137223 0.010038 + 176 H 4 0.450733 0.444423 0.104844 0.006310 + 177 O 1 3.178102 3.175000 -0.353102 0.003103 + 178 H 4 0.412214 0.412163 0.175623 0.000051 + 179 H 4 0.419675 0.417061 0.163264 0.002614 + 180 O 1 3.144418 3.144578 -0.288997 -0.000160 + 181 H 4 0.413455 0.413549 0.172996 -0.000095 + 182 H 4 0.430861 0.430937 0.138202 -0.000076 + 183 O 1 3.148931 3.146187 -0.295118 0.002744 + 184 H 4 0.431278 0.429469 0.139253 0.001809 + 185 H 4 0.430190 0.430241 0.139569 -0.000051 + 186 O 1 3.153586 3.153257 -0.306843 0.000329 + 187 H 4 0.432779 0.432479 0.134742 0.000300 + 188 H 4 0.421647 0.421591 0.156762 0.000056 + 189 O 1 3.164231 3.164231 -0.328462 0.000000 + 190 H 4 0.435785 0.435785 0.128429 -0.000000 + 191 H 4 0.435342 0.435342 0.129316 -0.000000 + 192 O 1 3.142746 3.142746 -0.285492 -0.000000 + 193 H 4 0.418744 0.418744 0.162511 0.000000 + 194 H 4 0.425859 0.425859 0.148282 0.000000 + 195 O 1 3.145787 3.145787 -0.291573 -0.000000 + 196 H 4 0.422098 0.422098 0.155804 -0.000000 + 197 H 4 0.428311 0.428311 0.143378 0.000000 + 198 O 1 3.142980 3.142586 -0.285567 0.000394 + 199 H 4 0.425730 0.425586 0.148684 0.000145 + 200 H 4 0.429470 0.429249 0.141281 0.000221 + 201 O 1 3.166193 3.166196 -0.332388 -0.000003 + 202 H 4 0.415140 0.415140 0.169720 -0.000001 + 203 H 4 0.429891 0.429891 0.140218 -0.000001 + 204 O 1 3.145518 3.144884 -0.290402 0.000634 + 205 H 4 0.430781 0.430682 0.138537 0.000099 + 206 H 4 0.422370 0.422276 0.155354 0.000094 + 207 O 1 3.175797 3.175797 -0.351594 -0.000000 + 208 H 4 0.418486 0.418487 0.163027 -0.000000 + 209 H 4 0.410546 0.410546 0.178908 -0.000000 + 210 O 1 3.181175 3.181175 -0.362351 -0.000000 + 211 H 4 0.410536 0.410536 0.178929 -0.000000 + 212 H 4 0.407315 0.407315 0.185369 0.000000 + 213 O 1 3.144802 3.146350 -0.291152 -0.001548 + 214 H 4 0.421358 0.422477 0.156164 -0.001119 + 215 H 4 0.433554 0.433593 0.132852 -0.000039 + 216 O 1 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0.00673825 0.01128472 0.00904447 + 526 4 H -0.01593686 -0.00393968 -0.00733855 + 527 4 H 0.00319343 -0.00835669 -0.00103908 + 528 1 O -0.00534830 -0.00006211 -0.00011709 + 529 4 H -0.00267920 0.00009888 0.00085971 + 530 4 H 0.00119022 0.00082652 -0.00261750 + 531 1 O -0.03074181 0.03615610 0.01511781 + 532 4 H -0.00512298 -0.00046009 0.00164832 + 533 4 H 0.03624162 -0.02972059 -0.02226623 + SUM OF ATOMIC FORCES -0.00455351 -0.00090848 -0.00185583 0.00500040 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 27 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 441.80 420.99 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126607137537E+05 -0.126606633949E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.1 0.00438492 -12577.8849386107 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.8 -12598.1388177925 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00259819 -12636.7983408119 -5.89E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.26E+00 3.7 -12649.2054815771 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.26E+00 7.3 0.00247337 -12650.0631080393 -1.33E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.17E+00 3.8 -12655.1755824072 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.17E+00 7.3 0.00146133 -12657.2841608144 -7.22E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.13E+00 3.8 -12658.9967814978 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.13E+00 7.3 0.00092273 -12659.2450413078 -1.96E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.10E+00 3.8 -12659.8046200841 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.10E+00 7.3 0.00070179 -12659.8425574284 -5.98E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.89E-01 3.8 -12660.1514410521 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.89E-01 7.3 0.00042394 -12660.1556462967 -3.13E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.21E+00 3.8 -12660.3382004387 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.21E+00 7.3 0.00034795 -12660.4331084923 -2.77E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.14E+00 3.7 -12660.5154198222 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.14E+00 7.3 0.00033493 -12660.5506397862 -1.18E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.95E-01 3.8 -12660.6106206326 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.95E-01 7.3 0.00019576 -12660.6260661109 -7.54E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.15E+00 3.8 -12660.6612842941 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.15E+00 7.3 0.00013607 -12660.6663783185 -4.03E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.13E+00 3.8 -12660.6840248654 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.13E+00 7.3 0.00013291 -12660.6841693811 -1.78E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.11E+00 3.8 -12660.6981275787 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.11E+00 7.3 0.00009752 -12660.6985864962 -1.44E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.16E+00 3.8 -12660.7085467826 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.16E+00 7.3 0.00007308 -12660.7094137692 -1.08E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.14E+00 3.7 -12660.7144806182 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.14E+00 7.3 0.00006939 -12660.7146182702 -5.20E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.10E+00 3.7 -12660.7178868181 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.10E+00 7.3 0.00004741 -12660.7182195612 -3.60E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.15E+00 3.8 -12660.7203979633 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.15E+00 7.3 0.00003396 -12660.7206064684 -2.39E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.14E+00 3.8 -12660.7217923101 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.14E+00 7.3 0.00003200 -12660.7217933860 -1.19E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.10E+00 3.8 -12660.7223807633 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.10E+00 7.3 0.00002287 -12660.7225237086 -7.30E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.16E+00 3.7 -12660.7230423934 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.16E+00 7.3 0.00001748 -12660.7231359233 -6.12E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.15E+00 3.8 -12660.7234571599 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.15E+00 7.3 0.00001650 -12660.7234605118 -3.25E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.10E+00 3.8 -12660.7236086631 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.10E+00 7.3 0.00001191 -12660.7236548770 -1.94E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.15E+00 3.8 -12660.7237918126 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.15E+00 7.3 0.00000904 -12660.7238111813 -1.56E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.15E+00 3.8 -12660.7239005378 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.15E+00 7.3 0.00000857 -12660.7239005421 -8.94E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.10E+00 3.7 -12660.7239405558 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.10E+00 7.3 0.00000642 -12660.7239540574 -5.35E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.16E+00 3.7 -12660.7239943964 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000424284771 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.07630583380433 + Hartree energy: 5809.45373091490637 + Exchange-correlation energy: -1762.18449204920830 + Dispersion energy: -1.38589132541527 + + DFT+U energy: -0.60450637059927 + + Total energy: -12660.72399439635956 + + outer SCF iter = 1 RMS gradient = 0.64E-05 energy = -12660.7239943964 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.4 0.00000577 -12660.7239998255 -4.58E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.85E-01 3.6 -12660.7240199767 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.85E-01 7.1 0.00000593 -12660.7240200449 -2.02E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.82E-01 3.6 -12660.7240407153 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.82E-01 7.0 0.00000536 -12660.7240407361 -2.07E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.84E-01 3.6 -12660.7240580757 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.84E-01 7.1 0.00000451 -12660.7240580865 -1.74E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.67E-01 3.6 -12660.7240671472 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.67E-01 7.1 0.00000326 -12660.7240678218 -9.74E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.65E-01 3.6 -12660.7240727692 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.65E-01 7.1 0.00000224 -12660.7240727717 -4.95E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.69E-01 3.6 -12660.7240752319 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.69E-01 7.1 0.00000176 -12660.7240752384 -2.47E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.72E-01 3.6 -12660.7240768351 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.72E-01 7.1 0.00000150 -12660.7240768381 -1.60E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.82E-01 3.6 -12660.7240781347 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.82E-01 7.1 0.00000126 -12660.7240781527 -1.31E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.62E-01 3.6 -12660.7240787854 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.62E-01 7.1 0.00000085 -12660.7240788562 -7.04E-07 + + *** SCF run converged in 19 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000424284771 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.10168760075976 + Hartree energy: 5809.43190674779544 + Exchange-correlation energy: -1762.18839499946853 + Dispersion energy: -1.38589132541527 + + DFT+U energy: -0.60424548002172 + + Total energy: -12660.72407885619759 + + outer SCF iter = 2 RMS gradient = 0.85E-06 energy = -12660.7240788562 + outer SCF loop converged in 2 iterations or 69 steps + + + Integrated absolute spin density : 180.1594817307 + Ideal and single determinant S**2 : 0.000000 94.577005 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.229108 3.304722 -0.533830 -0.075613 + 2 O 1 3.207871 3.289854 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+ 525 1 O -0.01098549 -0.01913474 0.03159975 + 526 4 H 0.01816746 -0.00682981 -0.00437855 + 527 4 H -0.00765761 0.02529270 -0.02547161 + 528 1 O -0.00779434 -0.00933440 -0.00212442 + 529 4 H 0.01090374 0.00915905 -0.02220789 + 530 4 H -0.00396591 0.00386899 0.02339574 + 531 1 O 0.00614255 -0.00698550 -0.00791066 + 532 4 H -0.00476669 0.00901993 -0.00347318 + 533 4 H -0.00636142 -0.00494426 0.00685217 + SUM OF ATOMIC FORCES -0.00973964 -0.00027522 -0.00089142 0.00978422 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 28 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 397.54 420.12 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126607240792E+05 -0.126606656425E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.1 0.00466999 -12584.2285842877 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.9 -12606.7811106378 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00288915 -12643.7210404360 -5.95E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.15E+00 3.8 -12642.3426338697 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.15E+00 7.3 0.00227083 -12653.7928196364 -1.01E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.13E+00 3.8 -12658.2196138734 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.13E+00 7.3 0.00129298 -12658.4491815491 -4.66E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.11E+00 3.8 -12659.7682372420 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.11E+00 7.3 0.00074154 -12659.7916788478 -1.34E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.12E+00 3.8 -12660.2589878258 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.12E+00 7.4 0.00047960 -12660.2606224696 -4.69E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.11E+00 3.8 -12660.4460137481 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.11E+00 7.3 0.00034116 -12660.4466006997 -1.86E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.14E+00 3.8 -12660.5574882053 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.14E+00 7.3 0.00027399 -12660.5611116438 -1.15E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.13E+00 3.8 -12660.6284018909 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.13E+00 7.3 0.00019544 -12660.6289361849 -6.78E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.12E+00 3.8 -12660.6618413492 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.12E+00 7.3 0.00013479 -12660.6619124652 -3.30E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.14E+00 3.7 -12660.6795508402 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.14E+00 7.3 0.00010812 -12660.6798284924 -1.79E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.14E+00 3.8 -12660.6913847340 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.14E+00 7.3 0.00008178 -12660.6913848092 -1.16E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.13E+00 3.8 -12660.6973561267 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.13E+00 7.3 0.00005948 -12660.6974126700 -6.03E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.14E+00 3.8 -12660.7009776700 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.14E+00 7.3 0.00004675 -12660.7010283744 -3.62E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.13E+00 3.8 -12660.7031260947 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.13E+00 7.3 0.00003440 -12660.7031339324 -2.11E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.13E+00 3.7 -12660.7042294869 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.13E+00 7.3 0.00002633 -12660.7042311769 -1.10E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.14E+00 3.8 -12660.7049005934 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.14E+00 7.3 0.00001973 -12660.7049017655 -6.71E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.13E+00 3.7 -12660.7052588371 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.13E+00 7.3 0.00001457 -12660.7052598035 -3.58E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.14E+00 3.7 -12660.7054706738 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.14E+00 7.3 0.00001145 -12660.7054720433 -2.12E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.13E+00 3.8 -12660.7055954433 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.13E+00 7.3 0.00000847 -12660.7055958706 -1.24E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.14E+00 3.8 -12660.7056675569 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.14E+00 7.3 0.00000694 -12660.7056678000 -7.19E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.14E+00 3.8 -12660.7057158545 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.14E+00 7.3 0.00000542 -12660.7057158553 -4.81E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.13E+00 3.8 -12660.7057435080 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.13E+00 7.4 0.00000410 -12660.7057436027 -2.77E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.14E+00 3.8 -12660.7057600828 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.14E+00 7.3 0.00000322 -12660.7057601053 -1.65E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.13E+00 3.8 -12660.7057700223 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.13E+00 7.4 0.00000253 -12660.7057700284 -9.92E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.14E+00 3.7 -12660.7057762848 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000388348326 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.07783289482813 + Hartree energy: 5809.42809757095529 + Exchange-correlation energy: -1762.14386285461364 + Dispersion energy: -1.38260799451344 + + DFT+U energy: -0.60609414228384 + + Total energy: -12660.70577628483807 + + outer SCF iter = 1 RMS gradient = 0.25E-05 energy = -12660.7057762848 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.3 0.00000257 -12660.7057762890 -6.26E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.49E-01 3.6 -12660.7057776440 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.49E-01 7.0 0.00000188 -12660.7057785931 -2.30E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.98E-01 3.6 -12660.7057804471 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.98E-01 7.0 0.00000186 -12660.7057810819 -2.49E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.92E-01 3.6 -12660.7057833469 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.92E-01 7.0 0.00000171 -12660.7057833573 -2.28E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.69E-01 3.6 -12660.7057846198 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.69E-01 7.0 0.00000121 -12660.7057847885 -1.43E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.70E-01 3.6 -12660.7057855208 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.70E-01 7.0 0.00000086 -12660.7057855210 -7.32E-07 + + *** SCF run converged in 11 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000388348326 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.06677872965338 + Hartree energy: 5809.43776078791598 + Exchange-correlation energy: -1762.14233678706114 + Dispersion energy: -1.38260799451344 + + DFT+U energy: -0.60623849780258 + + Total energy: -12660.70578552101870 + + outer SCF iter = 2 RMS gradient = 0.86E-06 energy = -12660.7057855210 + outer SCF loop converged in 2 iterations or 61 steps + + + Integrated absolute spin density : 180.0916841237 + Ideal and single determinant S**2 : 0.000000 94.555019 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.219232 3.297179 -0.516411 -0.077947 + 2 O 1 3.230024 3.321552 -0.551576 -0.091529 + 3 O 1 3.237637 3.299726 -0.537363 -0.062089 + 4 O 1 3.211373 3.283990 -0.495363 -0.072616 + 5 O 1 3.220651 3.295460 -0.516112 -0.074809 + 6 O 1 3.211159 3.293194 -0.504354 -0.082035 + 7 O 1 3.207344 3.297898 -0.505242 -0.090554 + 8 O 1 3.195503 3.290152 -0.485654 -0.094649 + 9 O 1 3.244918 3.301166 -0.546084 -0.056247 + 10 O 1 3.201740 3.289040 -0.490780 -0.087299 + 11 O 1 3.212549 3.299609 -0.512157 -0.087060 + 12 O 1 3.247310 3.314666 -0.561976 -0.067355 + 13 O 1 3.229073 3.293544 -0.522617 -0.064471 + 14 O 1 3.227288 3.286929 -0.514217 -0.059641 + 15 O 1 3.209795 3.279576 -0.489371 -0.069781 + 16 O 1 3.213977 3.289509 -0.503486 -0.075531 + 17 Co 2 6.709536 9.511898 0.778566 -2.802362 + 18 Co 2 6.709883 9.513966 0.776150 -2.804083 + 19 Co 2 6.699314 9.508670 0.792016 -2.809355 + 20 Co 2 6.716032 9.514489 0.769479 -2.798458 + 21 Co 2 6.700154 9.508681 0.791164 -2.808527 + 22 Co 2 6.716756 9.518724 0.764520 -2.801968 + 23 Co 2 6.700392 9.517611 0.781997 -2.817219 + 24 Co 2 6.715163 9.515616 0.769221 -2.800454 + 25 Co 2 6.714562 9.524021 0.761417 -2.809459 + 26 Co 2 6.705729 9.514124 0.780146 -2.808395 + 27 Co 2 6.712116 9.517644 0.770240 -2.805528 + 28 Co 2 6.703118 9.506459 0.790423 -2.803342 + 29 Co 2 6.705376 9.512208 0.782417 -2.806832 + 30 Co 2 6.713283 9.517959 0.768759 -2.804676 + 31 Co 2 6.684620 9.500973 0.814407 -2.816353 + 32 Co 2 6.714625 9.511761 0.773614 -2.797136 + 33 O 1 3.376655 3.381315 -0.757970 -0.004659 + 34 O 1 3.370084 3.389621 -0.759705 -0.019537 + 35 O 1 3.391436 3.379998 -0.771434 0.011438 + 36 O 1 3.384025 3.376622 -0.760647 0.007404 + 37 O 1 3.384226 3.363704 -0.747930 0.020522 + 38 O 1 3.382100 3.385231 -0.767331 -0.003130 + 39 O 1 3.384499 3.360345 -0.744844 0.024155 + 40 O 1 3.379401 3.376121 -0.755522 0.003280 + 41 O 1 3.376929 3.381413 -0.758342 -0.004484 + 42 O 1 3.388167 3.383773 -0.771941 0.004394 + 43 O 1 3.370527 3.395468 -0.765995 -0.024940 + 44 O 1 3.369842 3.384450 -0.754293 -0.014608 + 45 O 1 3.389105 3.359690 -0.748795 0.029414 + 46 O 1 3.393258 3.369605 -0.762863 0.023653 + 47 O 1 3.380647 3.391554 -0.772201 -0.010908 + 48 O 1 3.392410 3.369037 -0.761447 0.023373 + 49 Co 3 9.515459 6.738859 0.745682 2.776600 + 50 Co 3 9.513339 6.744415 0.742245 2.768924 + 51 Co 3 9.517494 6.740843 0.741663 2.776651 + 52 Co 3 9.507729 6.734239 0.758032 2.773491 + 53 Co 3 9.508753 6.726481 0.764766 2.782272 + 54 Co 3 9.510894 6.730543 0.758563 2.780350 + 55 Co 3 9.510790 6.731311 0.757898 2.779479 + 56 Co 3 9.504974 6.732716 0.762310 2.772258 + 57 Co 3 9.502978 6.729752 0.767269 2.773226 + 58 Co 3 9.511483 6.733827 0.754690 2.777657 + 59 Co 3 9.512143 6.743329 0.744528 2.768814 + 60 Co 3 9.504085 6.722161 0.773754 2.781924 + 61 Co 3 9.503637 6.726912 0.769452 2.776725 + 62 Co 3 9.516449 6.741458 0.742094 2.774991 + 63 Co 3 9.507584 6.730597 0.761819 2.776987 + 64 Co 3 9.512154 6.738677 0.749169 2.773476 + 65 O 1 3.377306 3.373091 -0.750397 0.004215 + 66 O 1 3.386064 3.364525 -0.750589 0.021540 + 67 O 1 3.382472 3.384222 -0.766694 -0.001750 + 68 O 1 3.371609 3.383046 -0.754655 -0.011437 + 69 O 1 3.374895 3.380238 -0.755134 -0.005343 + 70 O 1 3.369212 3.394671 -0.763884 -0.025459 + 71 O 1 3.381576 3.384338 -0.765914 -0.002762 + 72 O 1 3.372468 3.389427 -0.761895 -0.016959 + 73 O 1 3.376146 3.386790 -0.762935 -0.010644 + 74 O 1 3.374561 3.386371 -0.760931 -0.011810 + 75 O 1 3.384472 3.372235 -0.756707 0.012236 + 76 O 1 3.392709 3.350881 -0.743590 0.041828 + 77 O 1 3.370800 3.385269 -0.756068 -0.014469 + 78 O 1 3.370487 3.386672 -0.757160 -0.016185 + 79 O 1 3.372658 3.379054 -0.751712 -0.006395 + 80 O 1 3.378475 3.379843 -0.758318 -0.001367 + 81 Co 2 6.735456 9.510228 0.754316 -2.774771 + 82 Co 2 6.727314 9.510270 0.762416 -2.782955 + 83 Co 2 6.725202 9.497754 0.777044 -2.772553 + 84 Co 2 6.737917 9.518883 0.743200 -2.780967 + 85 Co 2 6.730357 9.507507 0.762137 -2.777150 + 86 Co 2 6.737982 9.510437 0.751581 -2.772455 + 87 Co 2 6.740643 9.512634 0.746724 -2.771991 + 88 Co 2 6.737835 9.517052 0.745112 -2.779217 + 89 Co 2 6.724015 9.503462 0.772523 -2.779446 + 90 Co 2 6.735180 9.504593 0.760227 -2.769413 + 91 Co 2 6.737168 9.510384 0.752448 -2.773216 + 92 Co 2 6.740283 9.512062 0.747655 -2.771779 + 93 Co 2 6.730297 9.508738 0.760964 -2.778441 + 94 Co 2 6.738292 9.515130 0.746578 -2.776838 + 95 Co 2 6.737069 9.508804 0.754127 -2.771735 + 96 Co 2 6.732456 9.510573 0.756971 -2.778118 + 97 O 1 3.370872 3.402271 -0.773142 -0.031399 + 98 O 1 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9.515047 6.716911 0.768043 2.798136 + 120 Co 3 9.506774 6.693399 0.799828 2.813375 + 121 Co 3 9.510695 6.716470 0.772835 2.794225 + 122 Co 3 9.512518 6.697419 0.790064 2.815099 + 123 Co 3 9.523839 6.738935 0.737226 2.784905 + 124 Co 3 9.504369 6.681774 0.813857 2.822595 + 125 Co 3 9.517359 6.731963 0.750678 2.785396 + 126 Co 3 9.514408 6.717194 0.768397 2.797214 + 127 Co 3 9.510094 6.705778 0.784129 2.804316 + 128 Co 3 9.514718 6.712476 0.772806 2.802242 + 129 O 1 3.285961 3.188873 -0.474835 0.097088 + 130 O 1 3.306173 3.232823 -0.538995 0.073350 + 131 O 1 3.287271 3.202576 -0.489847 0.084695 + 132 O 1 3.296439 3.220398 -0.516837 0.076041 + 133 O 1 3.308051 3.237521 -0.545572 0.070530 + 134 O 1 3.303572 3.217987 -0.521559 0.085585 + 135 O 1 3.288361 3.255416 -0.543777 0.032945 + 136 O 1 3.285099 3.207937 -0.493036 0.077162 + 137 O 1 3.294798 3.207860 -0.502658 0.086938 + 138 O 1 3.283840 3.189776 -0.473616 0.094064 + 139 O 1 3.310864 3.232012 -0.542876 0.078851 + 140 O 1 3.296753 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energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -12660.705785856443981 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 O 0.00710666 -0.00316793 -0.00978263 + 2 1 O -0.01696763 0.00346344 0.02877665 + 3 1 O 0.01262261 -0.00843773 -0.01202697 + 4 1 O -0.00555478 0.01735068 -0.04203886 + 5 1 O -0.00269460 -0.00298921 -0.02110923 + 6 1 O -0.00571952 0.00459322 -0.03025558 + 7 1 O -0.01464755 -0.00264287 0.00539084 + 8 1 O -0.00910421 -0.00481024 -0.03212660 + 9 1 O -0.01235508 -0.00535868 0.00044764 + 10 1 O 0.01028101 0.00256818 -0.03651371 + 11 1 O 0.01592176 0.00431732 0.02282919 + 12 1 O -0.02107261 -0.00035690 0.00919315 + 13 1 O 0.00611746 0.00631151 0.00933895 + 14 1 O 0.00905726 -0.00002284 -0.01614451 + 15 1 O -0.01693767 -0.00021207 0.00657842 + 16 1 O -0.00235544 0.01352115 0.00583512 + 17 2 Co 0.01101037 0.00170106 -0.00508083 + 18 2 Co -0.00488465 -0.02212964 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-0.00199496 0.01044153 + 422 4 H -0.00723003 0.01661464 0.00139597 + 423 1 O -0.00119499 -0.01928102 0.00711877 + 424 4 H -0.00179196 0.01601250 -0.00445556 + 425 4 H 0.00253162 0.00451270 -0.01038322 + 426 1 O 0.01609218 0.00577831 -0.00353850 + 427 4 H -0.01275307 0.00249420 -0.00146810 + 428 4 H 0.00165612 -0.00533304 -0.00173538 + 429 1 O -0.03213113 0.00690210 -0.01630279 + 430 4 H 0.01567045 0.01828508 -0.00059759 + 431 4 H 0.00722599 -0.01550037 0.01449686 + 432 1 O -0.01722200 0.00468623 -0.04458919 + 433 4 H 0.00986258 0.00257657 -0.00030793 + 434 4 H -0.00363109 0.00553176 0.03505980 + 435 1 O 0.01351270 -0.01543820 0.02660353 + 436 4 H -0.03114383 0.00080996 0.00669299 + 437 4 H 0.01372167 0.00414187 -0.02802844 + 438 1 O -0.00622414 -0.00468071 -0.00125680 + 439 4 H 0.00318686 -0.00349974 -0.00661783 + 440 4 H -0.00542232 0.00622658 -0.00277649 + 441 1 O 0.00921040 -0.02242019 0.00204919 + 442 4 H 0.00548507 0.00523398 -0.01272941 + 443 4 H -0.00984391 0.02315073 0.02480738 + 444 1 O 0.01689796 -0.00580404 -0.00056834 + 445 4 H -0.00842771 0.01039466 -0.00057705 + 446 4 H -0.01522801 -0.01029568 0.00073392 + 447 1 O 0.01167056 0.00878999 -0.03028781 + 448 4 H -0.01630167 -0.00399060 0.00854701 + 449 4 H 0.00470786 0.01109293 0.02024904 + 450 1 O 0.00639197 -0.04101510 0.01451235 + 451 4 H -0.02043535 0.01169686 -0.01438831 + 452 4 H 0.01984550 0.01805195 -0.00142017 + 453 1 O -0.00428477 -0.00230318 -0.02729626 + 454 4 H 0.00164181 -0.00736732 0.01063166 + 455 4 H 0.00550900 0.00755811 0.01383966 + 456 1 O -0.00240620 0.00577813 -0.01119732 + 457 4 H 0.00339728 -0.00032996 0.00892116 + 458 4 H -0.00416296 0.00409664 0.00901996 + 459 1 O -0.02763365 -0.02648506 0.01649679 + 460 4 H 0.01696314 0.01455718 -0.02880200 + 461 4 H 0.00658890 0.01275018 0.01367258 + 462 1 O 0.00947596 -0.01454809 0.02303056 + 463 4 H -0.00526795 0.00713843 -0.01236499 + 464 4 H 0.00035929 0.01469860 -0.01844325 + 465 1 O 0.00831407 -0.04846132 -0.01343417 + 466 4 H -0.00104761 0.00820136 -0.01856199 + 467 4 H -0.00078745 0.02596704 0.02949524 + 468 1 O 0.01877679 0.00889505 -0.00427795 + 469 4 H -0.00619722 -0.01886720 0.00650104 + 470 4 H -0.01872439 0.00702026 0.00431615 + 471 1 O -0.01533733 0.00593728 -0.00282210 + 472 4 H 0.02319514 -0.01366926 0.00659521 + 473 4 H -0.00671436 0.00667444 0.00268527 + 474 1 O 0.00782598 -0.00737711 -0.01503519 + 475 4 H 0.00811818 0.00451178 0.01740280 + 476 4 H -0.00694460 0.00097517 -0.00063555 + 477 1 O 0.03519400 0.02125973 0.01418178 + 478 4 H -0.00194713 0.00724414 0.00161549 + 479 4 H -0.03380611 -0.02221275 -0.01761841 + 480 1 O -0.03195229 0.02284348 -0.02573450 + 481 4 H 0.02742437 -0.01202928 0.02378561 + 482 4 H 0.00415572 -0.01125031 0.00259367 + 483 1 O 0.01469150 -0.01845344 -0.04693758 + 484 4 H 0.01574576 0.01705282 0.02166250 + 485 4 H -0.00872057 0.00432769 0.03925463 + 486 1 O -0.02602335 0.01510474 0.01533804 + 487 4 H 0.00625652 0.00134784 -0.01943616 + 488 4 H 0.02541803 -0.01328954 0.00580810 + 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0.00755567 0.00123023 + 512 4 H 0.00238374 -0.00315796 -0.01869447 + 513 1 O 0.00270604 0.00640604 0.00142200 + 514 4 H 0.00332540 -0.00075467 -0.00083906 + 515 4 H -0.00155011 0.00509108 -0.00318549 + 516 1 O -0.01068405 0.00891588 -0.01411996 + 517 4 H 0.00744045 0.01492551 0.01072622 + 518 4 H -0.00661079 -0.02422094 -0.00275380 + 519 1 O 0.02548145 0.00316418 0.01249205 + 520 4 H -0.01347581 -0.00076655 -0.01474781 + 521 4 H -0.01029017 0.00594437 -0.00448031 + 522 1 O -0.01013841 0.00132485 -0.00473945 + 523 4 H -0.00505612 0.00898316 -0.00977062 + 524 4 H 0.01135790 -0.00451821 0.01834400 + 525 1 O 0.00479939 0.00455412 -0.01259010 + 526 4 H 0.00947605 -0.00577205 0.00575886 + 527 4 H -0.00233918 -0.00151820 0.00375609 + 528 1 O -0.00854677 0.00435360 -0.00638685 + 529 4 H -0.00311142 -0.02011725 0.01108118 + 530 4 H 0.00387342 0.01437669 -0.00409621 + 531 1 O 0.00036853 0.04211923 -0.00146688 + 532 4 H 0.01472312 -0.03996983 0.00174988 + 533 4 H -0.00591983 0.00089463 -0.00384685 + SUM OF ATOMIC FORCES 0.00123148 0.00112633 0.00021321 0.00168245 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 29 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 355.69 417.82 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126607057859E+05 -0.126606670762E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.1 0.00407036 -12579.3744552747 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.8 -12597.0558150621 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00238667 -12633.5694384602 -5.42E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.36E+00 3.8 -12648.1232515219 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.36E+00 7.3 0.00218325 -12648.5491060098 -1.50E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.21E+00 3.8 -12652.4145592671 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.21E+00 7.3 0.00127291 -12656.4844369822 -7.94E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.22E+00 3.7 -12659.0383044796 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.22E+00 7.3 0.00090296 -12658.9888641361 -2.50E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.15E+00 3.8 -12659.3579387784 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.15E+00 7.3 0.00081461 -12659.4860972661 -4.97E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.10E+00 3.8 -12659.8780172300 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.10E+00 7.3 0.00048369 -12659.9592020138 -4.73E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.20E+00 3.8 -12660.2090245837 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.20E+00 7.3 0.00042808 -12660.2803347446 -3.21E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.83E-01 3.8 -12660.1911728906 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.83E-01 7.3 0.00045995 -12660.3884389066 -1.08E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.93E-01 3.8 -12660.5280534785 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.93E-01 7.3 0.00022643 -12660.5294858042 -1.41E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.18E+00 3.8 -12660.5798567555 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.18E+00 7.3 0.00019622 -12660.5950479224 -6.56E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.68E-01 3.7 -12660.5620527144 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.68E-01 7.3 0.00018015 -12660.6135549725 -1.85E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.16E+00 3.8 -12660.6381878277 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.16E+00 7.3 0.00015666 -12660.6499131905 -3.64E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.12E+00 3.8 -12660.6685571638 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.12E+00 7.4 0.00011747 -12660.6706155963 -2.07E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.97E-01 3.8 -12660.6797331550 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.97E-01 7.3 0.00012494 -12660.6802064534 -9.59E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.84E-01 3.8 -12660.6893491930 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.84E-01 7.3 0.00007076 -12660.6895869902 -9.38E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.16E+00 3.8 -12660.6939866662 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.16E+00 7.3 0.00005801 -12660.6952116009 -5.62E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.71E-01 3.8 -12660.6943889792 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.71E-01 7.3 0.00005233 -12660.6969146230 -1.70E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.12E+00 3.8 -12660.6988632564 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.12E+00 7.3 0.00003869 -12660.6992420370 -2.33E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.11E+00 3.8 -12660.7004242209 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.11E+00 7.3 0.00003129 -12660.7004307366 -1.19E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.12E+00 3.8 -12660.7012786257 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.12E+00 7.3 0.00003487 -12660.7012859817 -8.55E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.78E-01 3.8 -12660.7017377848 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.78E-01 7.3 0.00002502 -12660.7019605161 -6.75E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.12E+00 3.8 -12660.7024257666 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.12E+00 7.3 0.00002192 -12660.7024863660 -5.26E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.11E+00 3.8 -12660.7028764841 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.11E+00 7.3 0.00001686 -12660.7028769405 -3.91E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.84E-01 3.8 -12660.7030264510 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.84E-01 7.3 0.00001621 -12660.7030476649 -1.71E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.88E-01 3.8 -12660.7032132110 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000447024734 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.90048943323745 + Hartree energy: 5808.86542557246321 + Exchange-correlation energy: -1762.38690747366354 + Dispersion energy: -1.38187857467540 + + DFT+U energy: -0.62120099588696 + + Total energy: -12660.70321321097254 + + outer SCF iter = 1 RMS gradient = 0.16E-04 energy = -12660.7032132110 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.8 0.00001278 -12660.7032135990 -1.66E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.82E-01 3.6 -12660.7033096902 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.82E-01 7.1 0.00001273 -12660.7033097695 -9.62E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.84E-01 3.6 -12660.7034071981 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.84E-01 7.2 0.00001110 -12660.7034072425 -9.75E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.73E-01 3.6 -12660.7034705846 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.73E-01 7.1 0.00000886 -12660.7034719588 -6.47E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.66E-01 3.6 -12660.7035085263 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.66E-01 7.1 0.00000604 -12660.7035090014 -3.70E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.61E-01 3.6 -12660.7035246872 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.61E-01 7.1 0.00000403 -12660.7035248071 -1.58E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.68E-01 3.6 -12660.7035326223 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.68E-01 7.1 0.00000316 -12660.7035327159 -7.91E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.70E-01 3.6 -12660.7035377278 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.70E-01 7.1 0.00000269 -12660.7035377329 -5.02E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.79E-01 3.6 -12660.7035417780 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.79E-01 7.1 0.00000231 -12660.7035418303 -4.10E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.61E-01 3.6 -12660.7035439131 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.61E-01 7.1 0.00000156 -12660.7035441339 -2.30E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.68E-01 3.6 -12660.7035452971 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.68E-01 7.1 0.00000125 -12660.7035453102 -1.18E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.68E-01 3.6 -12660.7035460685 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.68E-01 7.1 0.00000096 -12660.7035460685 -7.58E-07 + + *** SCF run converged in 23 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000447024734 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.95540223933676 + Hartree energy: 5808.81806234853866 + Exchange-correlation energy: -1762.39500635531545 + Dispersion energy: -1.38187857467540 + + DFT+U energy: -0.62098455393544 + + Total energy: -12660.70354606850196 + + outer SCF iter = 2 RMS gradient = 0.96E-06 energy = -12660.7035460685 + outer SCF loop converged in 2 iterations or 73 steps + + + Integrated absolute spin density : 180.0467992254 + Ideal and single determinant S**2 : 0.000000 94.551594 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.192280 3.273073 -0.465353 -0.080792 + 2 O 1 3.226081 3.319677 -0.545758 -0.093596 + 3 O 1 3.202510 3.283696 -0.486207 -0.081186 + 4 O 1 3.237270 3.286947 -0.524217 -0.049677 + 5 O 1 3.221784 3.301056 -0.522840 -0.079272 + 6 O 1 3.204623 3.287598 -0.492221 -0.082975 + 7 O 1 3.220708 3.296265 -0.516972 -0.075557 + 8 O 1 3.243454 3.303261 -0.546715 -0.059807 + 9 O 1 3.214743 3.301017 -0.515760 -0.086274 + 10 O 1 3.203951 3.288334 -0.492285 -0.084383 + 11 O 1 3.221690 3.304616 -0.526307 -0.082926 + 12 O 1 3.249854 3.320389 -0.570243 -0.070535 + 13 O 1 3.226059 3.300970 -0.527029 -0.074911 + 14 O 1 3.214522 3.295838 -0.510361 -0.081316 + 15 O 1 3.217356 3.283141 -0.500497 -0.065785 + 16 O 1 3.234645 3.307849 -0.542494 -0.073203 + 17 Co 2 6.707820 9.517035 0.775145 -2.809214 + 18 Co 2 6.704189 9.513293 0.782518 -2.809104 + 19 Co 2 6.709500 9.510516 0.779983 -2.801016 + 20 Co 2 6.731650 9.524480 0.743870 -2.792830 + 21 Co 2 6.709392 9.517596 0.773012 -2.808204 + 22 Co 2 6.715415 9.517984 0.766601 -2.802569 + 23 Co 2 6.692281 9.513556 0.794163 -2.821275 + 24 Co 2 6.707033 9.510436 0.782531 -2.803403 + 25 Co 2 6.704610 9.516237 0.779154 -2.811627 + 26 Co 2 6.707341 9.513306 0.779353 -2.805965 + 27 Co 2 6.706143 9.514128 0.779730 -2.807985 + 28 Co 2 6.715346 9.517683 0.766971 -2.802337 + 29 Co 2 6.712613 9.513354 0.774033 -2.800741 + 30 Co 2 6.702366 9.514512 0.783122 -2.812146 + 31 Co 2 6.701881 9.504581 0.793538 -2.802700 + 32 Co 2 6.700759 9.503679 0.795561 -2.802920 + 33 O 1 3.378410 3.376907 -0.755317 0.001503 + 34 O 1 3.382017 3.387836 -0.769853 -0.005819 + 35 O 1 3.369959 3.384957 -0.754916 -0.014998 + 36 O 1 3.371781 3.389567 -0.761347 -0.017786 + 37 O 1 3.386949 3.366750 -0.753699 0.020199 + 38 O 1 3.388196 3.378570 -0.766766 0.009625 + 39 O 1 3.375222 3.383179 -0.758402 -0.007957 + 40 O 1 3.373556 3.383641 -0.757197 -0.010086 + 41 O 1 3.365206 3.383201 -0.748407 -0.017995 + 42 O 1 3.383168 3.373089 -0.756257 0.010079 + 43 O 1 3.376908 3.381976 -0.758884 -0.005069 + 44 O 1 3.395452 3.372996 -0.768448 0.022457 + 45 O 1 3.394539 3.364505 -0.759044 0.030034 + 46 O 1 3.381979 3.385400 -0.767380 -0.003421 + 47 O 1 3.388921 3.364283 -0.753204 0.024639 + 48 O 1 3.389125 3.377715 -0.766840 0.011411 + 49 Co 3 9.511313 6.728375 0.760312 2.782938 + 50 Co 3 9.509947 6.731389 0.758664 2.778558 + 51 Co 3 9.514796 6.739470 0.745734 2.775325 + 52 Co 3 9.510046 6.741412 0.748543 2.768634 + 53 Co 3 9.513709 6.743185 0.743106 2.770524 + 54 Co 3 9.511803 6.739405 0.748792 2.772399 + 55 Co 3 9.508491 6.730224 0.761285 2.778267 + 56 Co 3 9.508861 6.734729 0.756410 2.774132 + 57 Co 3 9.515177 6.731914 0.752908 2.783263 + 58 Co 3 9.512037 6.729755 0.758208 2.782283 + 59 Co 3 9.516059 6.730911 0.753030 2.785148 + 60 Co 3 9.510328 6.721854 0.767818 2.788475 + 61 Co 3 9.507783 6.731675 0.760542 2.776108 + 62 Co 3 9.509052 6.734941 0.756007 2.774110 + 63 Co 3 9.509888 6.735413 0.754699 2.774474 + 64 Co 3 9.509996 6.733290 0.756714 2.776706 + 65 O 1 3.377495 3.380248 -0.757743 -0.002753 + 66 O 1 3.376177 3.379433 -0.755610 -0.003256 + 67 O 1 3.378496 3.377005 -0.755501 0.001491 + 68 O 1 3.386184 3.381191 -0.767375 0.004993 + 69 O 1 3.373568 3.391982 -0.765550 -0.018414 + 70 O 1 3.380355 3.388621 -0.768976 -0.008266 + 71 O 1 3.383532 3.369773 -0.753305 0.013759 + 72 O 1 3.377109 3.380268 -0.757378 -0.003159 + 73 O 1 3.379340 3.384202 -0.763542 -0.004863 + 74 O 1 3.377267 3.379483 -0.756751 -0.002216 + 75 O 1 3.382145 3.379043 -0.761188 0.003102 + 76 O 1 3.353727 3.388247 -0.741975 -0.034520 + 77 O 1 3.369067 3.376014 -0.745081 -0.006948 + 78 O 1 3.373714 3.389065 -0.762779 -0.015351 + 79 O 1 3.377574 3.367441 -0.745015 0.010132 + 80 O 1 3.367535 3.380517 -0.748053 -0.012982 + 81 Co 2 6.738897 9.507434 0.753669 -2.768537 + 82 Co 2 6.729763 9.504909 0.765328 -2.775146 + 83 Co 2 6.734736 9.514562 0.750703 -2.779826 + 84 Co 2 6.723438 9.498444 0.778119 -2.775006 + 85 Co 2 6.730042 9.511689 0.758270 -2.781647 + 86 Co 2 6.745033 9.513806 0.741161 -2.768772 + 87 Co 2 6.734194 9.510782 0.755024 -2.776588 + 88 Co 2 6.728895 9.513541 0.757564 -2.784647 + 89 Co 2 6.726147 9.504638 0.769215 -2.778491 + 90 Co 2 6.750193 9.514573 0.735234 -2.764380 + 91 Co 2 6.728667 9.509394 0.761938 -2.780727 + 92 Co 2 6.733868 9.509148 0.756984 -2.775281 + 93 Co 2 6.745332 9.513026 0.741641 -2.767694 + 94 Co 2 6.730836 9.509065 0.760099 -2.778230 + 95 Co 2 6.725894 9.508075 0.766031 -2.782181 + 96 Co 2 6.743208 9.514293 0.742498 -2.771085 + 97 O 1 3.390136 3.378675 -0.768811 0.011460 + 98 O 1 3.366135 3.379434 -0.745568 -0.013299 + 99 O 1 3.374673 3.392458 -0.767131 -0.017785 + 100 O 1 3.396330 3.380660 -0.776989 0.015670 + 101 O 1 3.376291 3.384951 -0.761241 -0.008660 + 102 O 1 3.379904 3.376925 -0.756829 0.002979 + 103 O 1 3.374863 3.378903 -0.753766 -0.004040 + 104 O 1 3.380841 3.367677 -0.748519 0.013164 + 105 O 1 3.386123 3.351211 -0.737334 0.034913 + 106 O 1 3.381153 3.372091 -0.753243 0.009062 + 107 O 1 3.363754 3.376362 -0.740116 -0.012608 + 108 O 1 3.397681 3.349972 -0.747653 0.047708 + 109 O 1 3.376760 3.389270 -0.766030 -0.012510 + 110 O 1 3.390405 3.359821 -0.750226 0.030584 + 111 O 1 3.388915 3.378638 -0.767553 0.010278 + 112 O 1 3.383743 3.364152 -0.747895 0.019591 + 113 Co 3 9.517474 6.717348 0.765177 2.800126 + 114 Co 3 9.505985 6.699086 0.794929 2.806899 + 115 Co 3 9.505539 6.698874 0.795587 2.806666 + 116 Co 3 9.502591 6.696765 0.800644 2.805826 + 117 Co 3 9.519271 6.721181 0.759548 2.798090 + 118 Co 3 9.525909 6.742487 0.731604 2.783423 + 119 Co 3 9.514516 6.703835 0.781648 2.810681 + 120 Co 3 9.510578 6.711297 0.778125 2.799281 + 121 Co 3 9.515698 6.714509 0.769793 2.801188 + 122 Co 3 9.524518 6.732675 0.742807 2.791843 + 123 Co 3 9.517388 6.723126 0.759486 2.794262 + 124 Co 3 9.507872 6.705943 0.786184 2.801929 + 125 Co 3 9.500512 6.694037 0.805452 2.806475 + 126 Co 3 9.514352 6.708399 0.777249 2.805953 + 127 Co 3 9.521566 6.731880 0.746553 2.789686 + 128 Co 3 9.509438 6.693790 0.796772 2.815649 + 129 O 1 3.313243 3.217824 -0.531067 0.095419 + 130 O 1 3.292275 3.222847 -0.515122 0.069428 + 131 O 1 3.307061 3.243927 -0.550987 0.063134 + 132 O 1 3.267664 3.193071 -0.460735 0.074594 + 133 O 1 3.300376 3.221316 -0.521692 0.079060 + 134 O 1 3.298980 3.217609 -0.516588 0.081371 + 135 O 1 3.312097 3.268454 -0.580551 0.043642 + 136 O 1 3.293709 3.221554 -0.515263 0.072155 + 137 O 1 3.297600 3.213251 -0.510851 0.084349 + 138 O 1 3.288994 3.192467 -0.481461 0.096527 + 139 O 1 3.302162 3.212367 -0.514529 0.089795 + 140 O 1 3.318147 3.276266 -0.594413 0.041881 + 141 O 1 3.295820 3.225189 -0.521009 0.070632 + 142 O 1 3.305646 3.232114 -0.537760 0.073533 + 143 O 1 3.307185 3.246608 -0.553793 0.060577 + 144 O 1 3.297250 3.222887 -0.520137 0.074363 + 145 H 4 0.439712 0.443668 0.116621 -0.003956 + 146 H 4 0.413057 0.416784 0.170159 -0.003727 + 147 H 4 0.426384 0.431783 0.141832 -0.005399 + 148 H 4 0.440700 0.448396 0.110904 -0.007697 + 149 H 4 0.415698 0.424600 0.159701 -0.008902 + 150 H 4 0.436544 0.438121 0.125334 -0.001577 + 151 H 4 0.434755 0.438320 0.126925 -0.003565 + 152 H 4 0.433631 0.441244 0.125126 -0.007613 + 153 H 4 0.418682 0.422181 0.159137 -0.003499 + 154 H 4 0.438889 0.444601 0.116510 -0.005712 + 155 H 4 0.421638 0.429657 0.148705 -0.008019 + 156 H 4 0.409663 0.417355 0.172982 -0.007692 + 157 H 4 0.425819 0.433592 0.140589 -0.007773 + 158 H 4 0.428835 0.435955 0.135210 -0.007120 + 159 H 4 0.425016 0.433490 0.141494 -0.008474 + 160 H 4 0.430884 0.439654 0.129463 -0.008770 + 161 H 4 0.429192 0.425579 0.145229 0.003613 + 162 H 4 0.430445 0.429379 0.140176 0.001066 + 163 H 4 0.426919 0.421436 0.151645 0.005483 + 164 H 4 0.441622 0.433266 0.125112 0.008356 + 165 H 4 0.436405 0.432168 0.131426 0.004237 + 166 H 4 0.431689 0.427771 0.140540 0.003919 + 167 H 4 0.415190 0.409760 0.175050 0.005429 + 168 H 4 0.434901 0.430091 0.135008 0.004810 + 169 H 4 0.441019 0.434066 0.124915 0.006954 + 170 H 4 0.424616 0.417399 0.157985 0.007217 + 171 H 4 0.425844 0.417343 0.156813 0.008502 + 172 H 4 0.447026 0.440641 0.112333 0.006386 + 173 H 4 0.435201 0.428696 0.136103 0.006505 + 174 H 4 0.427440 0.421387 0.151173 0.006053 + 175 H 4 0.437542 0.429924 0.132534 0.007617 + 176 H 4 0.431813 0.426960 0.141226 0.004853 + 177 O 1 3.163321 3.161940 -0.325262 0.001381 + 178 H 4 0.419001 0.418984 0.162015 0.000018 + 179 H 4 0.414235 0.413027 0.172738 0.001208 + 180 O 1 3.147120 3.147264 -0.294384 -0.000144 + 181 H 4 0.437311 0.437331 0.125357 -0.000020 + 182 H 4 0.429859 0.429868 0.140273 -0.000009 + 183 O 1 3.154170 3.151383 -0.305553 0.002786 + 184 H 4 0.415365 0.413583 0.171052 0.001782 + 185 H 4 0.424795 0.424783 0.150423 0.000012 + 186 O 1 3.138989 3.138885 -0.277874 0.000104 + 187 H 4 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50524838146816 + 4194304 < size <= 16777216 0 0 + 16777216 < size 0 0 + ------------------------------------------------------------------------------- + + *** WARNING in dbcsr_mm.F:295 :: Using a non-square number of MPI ranks *** + *** might lead to poor performance. Used ranks: 72 Suggested: 64 144 *** + + ------------------------------------------------------------------------------- + - - + - DBCSR MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 4682 + MP_Bcast 160 12. + MP_Allreduce 325317 86. + MP_Alltoall 235618 103558. + MP_Wait 5627512 + MP_ISend 3017696 263888. + MP_IRecv 3017696 260317. + MP_Memory 3349060 + ------------------------------------------------------------------------------- + + MEMORY| Estimated peak process memory [MiB] 488 + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 7924856 cutoff [a.u.] 400.00 + count for grid 2: 7736323 cutoff [a.u.] 133.33 + count for grid 3: 9667606 cutoff [a.u.] 44.44 + count for grid 4: 11585651 cutoff [a.u.] 14.81 + count for grid 5: 2819468 cutoff [a.u.] 4.94 + total gridlevel count : 39733904 + + ------------------------------------------------------------------------------- + - - + - MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 5 + MP_Bcast 276238 7091. + MP_Allreduce 727053 1059. + MP_Sync 5 + MP_Alltoall 92263 11811178. + MP_SendRecv 8520 5664. + MP_ISendRecv 1482480 46240. + MP_Wait 2635770 + MP_ISend 1097160 150647. + MP_IRecv 1097160 152269. + MP_Recv 9984 1433856. + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + - - + - R E F E R E N C E S - + - - + ------------------------------------------------------------------------------- + + CP2K version 7.1, the CP2K developers group (2019). + CP2K is freely available from https://www.cp2k.org/ . + + Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. + Electronic Structure Calculations on Graphics Processing Units, John + Wiley & Sons, Ltd, 173-190 (2016). + GPU-Accelerated Sparse Matrix-Matrix Multiplication for + Linear Scaling Density Functional Theory. + https://dx.doi.org/10.1002/9781118670712.ch8 + + Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. + PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). + Sparse matrix multiplication: The distributed block-compressed sparse + row library. + https://dx.doi.org/10.1016/j.parco.2014.03.012 + + Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. + WIREs Comput Mol Sci., 4 (1), 15-25 (2014). + CP2K: atomistic simulations of condensed matter systems. + https://dx.doi.org/10.1002/wcms.1159 + + Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T; + Heinecke, A; Bungartz, H; Lederer, H. + Journal of Physics: Condensed Matter, 26 (21), (2014). + The ELPA library: scalable parallel eigenvalue solutions for + electronic structure + theory and computational science. + https://dx.doi.org/10.1088/0953-8984/26/21/213201 + + Grimme, S; Ehrlich, S; Goerigk, L. + JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011). + Effect of the damping function in dispersion corrected density functional theory. + https://dx.doi.org/10.1002/jcc.21759 + + Grimme, S; Antony, J; Ehrlich, S; Krieg, H. + JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010). + A consistent and accurate ab initio parametrization of density + functional dispersion correction (DFT-D) for the 94 elements H-Pu. + https://dx.doi.org/10.1063/1.3382344 + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). + Gaussian basis sets for accurate calculations on molecular systems in + gas and condensed phases. + https://dx.doi.org/10.1063/1.2770708 + + Krack, M. + THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). + Pseudopotentials for H to Kr optimized for gradient-corrected + exchange-correlation functionals. + https://dx.doi.org/10.1007/s00214-005-0655-y + + VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; + Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). + QUICKSTEP: Fast and accurate density functional calculations using a + mixed Gaussian and plane waves approach. + https://dx.doi.org/10.1016/j.cpc.2004.12.014 + + Frigo, M; Johnson, SG. + PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). + The design and implementation of FFTW3. + https://dx.doi.org/10.1109/JPROC.2004.840301 + + Kolafa, J. + JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004). + Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. + https://dx.doi.org/10.1002/jcc.10385 + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003). + An efficient orbital transformation method for electronic structure + calculations. + https://dx.doi.org/10.1063/1.1543154 + + Hartwigsen, C; Goedecker, S; Hutter, J. + PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). + Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. + https://dx.doi.org/10.1103/PhysRevB.58.3641 + + Dudarev, SL; Botton, GA; Savrasov, SY; Humphreys, CJ; Sutton, AP. + PHYSICAL REVIEW B, 57 (3), 1505-1509 (1998). + Electron-energy-loss spectra and the structural stability of + nickel oxide: An LSDA+U study. + https://dx.doi.org/10.1103/PhysRevB.57.1505 + + Lippert, G; Hutter, J; Parrinello, M. + MOLECULAR PHYSICS, 92 (3), 477-487 (1997). + A hybrid Gaussian and plane wave density functional scheme. + https://dx.doi.org/10.1080/002689797170220 + + Dudarev, SL; Manh, DN; Sutton, AP. + PHILOSOPHICAL MAGAZINE B, 75 (5), 613-628 (1997). + Effect of Mott-Hubbard correlations on the electronic + structure and structural stability of uranium dioxide. + https://dx.doi.org/10.1080/13642819708202343 + + Perdew, JP; Burke, K; Ernzerhof, M. + PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). + Generalized gradient approximation made simple. + https://dx.doi.org/10.1103/PhysRevLett.77.3865 + + Goedecker, S; Teter, M; Hutter, J. + PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). + Separable dual-space Gaussian pseudopotentials. + https://dx.doi.org/10.1103/PhysRevB.54.1703 ------------------------------------------------------------------------------- @@ -1038,52 +65877,66 @@ ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM - CP2K 1 1.0 0.010 0.012 346.712 346.713 - qs_mol_dyn_low 1 2.0 0.003 0.004 346.469 346.472 - qs_forces 3 3.7 0.001 0.001 346.445 346.445 - qs_energies 3 4.7 0.000 0.000 329.649 329.652 - scf_env_do_scf 3 5.7 0.000 0.000 320.907 321.094 - scf_env_do_scf_inner_loop 58 6.9 0.005 0.007 320.892 321.079 - velocity_verlet 2 3.0 0.001 0.001 315.565 315.565 - rebuild_ks_matrix 61 8.8 0.000 0.000 166.198 166.209 - qs_ks_build_kohn_sham_matrix 61 9.8 0.010 0.012 166.198 166.209 - qs_ks_update_qs_env 58 7.9 0.001 0.001 155.822 155.845 - sum_up_and_integrate 61 10.8 0.258 0.299 135.085 135.105 - integrate_v_rspace 122 11.8 93.562 126.932 134.826 134.888 - qs_rho_update_rho 61 8.0 0.001 0.001 99.394 99.411 - calculate_rho_elec 122 9.0 67.490 89.581 99.393 99.410 - qs_scf_new_mos 58 7.9 0.003 0.005 59.723 59.766 - eigensolver 116 8.9 0.008 0.013 55.707 55.746 - mp_alltoall_d11v 1807 12.2 34.105 54.016 34.105 54.016 - rs_distribute_matrix 250 11.3 0.394 0.523 34.462 53.954 - density_rs2pw 122 10.0 0.007 0.008 30.151 45.664 - cp_fm_syevd 122 10.0 0.001 0.001 43.991 44.140 - cp_fm_syevd_base 122 11.0 43.800 44.115 43.800 44.115 - rs_pw_transfer 982 12.3 0.009 0.010 27.942 43.413 - mp_waitany 15308 14.3 23.710 39.400 23.710 39.400 - rs_pw_transfer_RS2PW_180 125 11.9 0.707 0.800 23.450 39.006 - pw_transfer 2248 12.4 0.169 0.228 32.758 34.115 - fft_wrap_pw1pw2 2126 13.4 0.022 0.030 32.402 33.801 - fft_wrap_pw1pw2_180 1394 14.4 2.961 3.593 31.212 32.680 - qs_vxc_create 61 10.8 0.002 0.002 28.666 28.761 - xc_vxc_pw_create 61 11.8 0.897 1.032 28.665 28.760 - fft3d_ps 2126 15.4 14.143 16.005 23.326 27.441 - xc_rho_set_and_dset_create 61 12.8 0.421 0.455 14.720 14.785 - mp_alltoall_z22v 2126 17.4 6.057 12.057 6.057 12.057 - cp_fm_triangular_multiply 348 9.9 11.769 11.896 11.769 11.896 - gspace_mixing 55 7.9 0.131 0.134 10.494 10.494 - qs_ks_update_qs_env_forces 3 4.7 0.000 0.000 10.459 10.460 - x_to_yz 1147 16.7 1.813 2.067 5.103 8.326 - potential_pw2rs 122 12.8 0.021 0.022 7.372 7.441 - broyden_mixing 55 8.9 6.371 7.103 7.225 7.287 + CP2K 1 1.0 0.16 0.58 13057.84 13058.53 + qs_mol_dyn_low 1 2.0 0.08 0.13 13056.13 13056.88 + velocity_verlet 30 3.0 0.07 0.48 13055.05 13056.31 + qs_forces 30 4.0 0.01 0.01 13054.45 13055.31 + qs_energies 30 5.0 0.00 0.00 12810.48 12811.35 + scf_env_do_scf 30 6.0 0.00 0.02 12657.94 12658.60 + scf_env_do_scf_inner_loop 2270 7.0 0.08 0.26 12263.47 12264.93 + rebuild_ks_matrix 2300 9.0 0.01 0.01 5948.14 5957.31 + qs_ks_build_kohn_sham_matrix 2300 10.0 0.24 0.26 5948.13 5957.30 + qs_ks_update_qs_env 2332 8.0 0.02 0.02 5772.27 5781.20 + qs_rho_update_rho 2300 8.0 0.02 0.02 4883.51 4887.66 + calculate_rho_elec 4600 9.0 3248.45 3465.43 4883.50 4887.64 + pw_transfer 68450 12.4 3.81 4.95 3203.59 3303.91 + fft_wrap_pw1pw2 63850 13.5 0.63 0.79 3179.50 3278.81 + qs_vxc_create 2300 11.0 0.03 0.03 3236.73 3247.22 + fft_wrap_pw1pw2_400 36010 14.8 179.36 207.72 3037.94 3125.23 + fft3d_ps 63850 15.5 1204.88 1362.31 2551.13 2651.42 + sum_up_and_integrate 1180 10.9 4.84 5.96 2326.05 2326.49 + integrate_v_rspace 2360 11.9 1677.87 1716.32 2321.20 2322.43 + xc_rho_set_and_dset_create 2300 13.0 21.26 24.25 2087.09 2261.94 + xc_vxc_pw_create 1180 11.9 105.91 129.83 2133.27 2143.84 + qs_scf_new_mos 2270 8.0 0.01 0.02 1902.47 1911.97 + qs_scf_loop_do_ot 2270 9.0 0.02 0.02 1902.46 1911.96 + dbcsr_multiply_generic 63949 12.8 4.09 4.40 1839.78 1865.22 + ot_scf_mini 2270 10.0 0.09 0.10 1689.76 1695.39 + density_rs2pw 4600 10.0 0.27 0.31 1435.74 1562.15 + multiply_cannon 63949 13.8 9.34 10.20 1297.51 1449.84 + mp_alltoall_z22v 63850 17.5 1113.61 1375.82 1113.61 1375.82 + xc_exc_calc 1120 12.0 1.83 2.20 1103.43 1103.49 + rs_pw_transfer 34950 12.0 0.52 0.63 900.46 1027.05 + multiply_cannon_multrec 767388 14.8 847.75 994.46 848.14 994.83 + xc_functional_eval 2300 14.0 0.02 0.03 790.50 957.35 + pbe_lsd_eval 2300 15.0 790.49 957.33 790.49 957.33 + x_to_yz 24300 17.2 133.86 166.93 723.35 771.67 + yz_to_x 18670 16.1 59.73 69.38 579.79 769.32 + mp_waitall_1 7166122 15.7 546.35 682.57 546.35 682.57 + ot_mini 2270 11.0 0.02 0.02 673.33 680.52 + mp_waitany 1097160 14.0 456.13 629.91 456.13 629.91 + potential_pw2rs 2360 12.9 0.35 0.40 556.79 558.53 + qs_ot_get_p 4664 10.9 0.03 0.04 507.31 535.71 + rs_pw_transfer_RS2PW_400 4660 12.0 101.79 122.02 364.73 484.40 + qs_ot_get_derivative 2300 12.0 0.02 0.03 454.74 460.18 + init_scf_loop 62 7.0 0.00 0.00 392.79 392.85 + multiply_cannon_metrocomm3 767388 14.8 2.24 2.41 146.60 367.18 + make_m2s 127898 13.8 3.06 3.30 356.57 366.00 + pw_scatter_p 31380 16.3 289.41 337.74 289.41 337.74 + make_images 127898 14.8 6.82 7.13 305.78 314.93 + qs_ot_p2m_diag 3439 12.0 8.47 11.44 302.75 307.38 + mp_sum_d 173902 14.2 151.47 282.75 151.47 282.75 + multiply_cannon_metrocomm1 767388 14.8 1.40 1.59 172.30 276.40 ------------------------------------------------------------------------------- - The number of warnings for this run is : 1 + The number of warnings for this run is : 2203 ------------------------------------------------------------------------------- - **** **** ****** ** PROGRAM ENDED AT 2019-12-21 14:12:30.188 - ***** ** *** *** ** PROGRAM RAN ON node16 - ** **** ****** PROGRAM RAN BY nxu - ***** ** ** ** ** PROGRAM PROCESS ID 287845 - **** ** ******* ** PROGRAM STOPPED IN /public/home/apclab/nxu/uk/cu100-h2o- - aimd-test_force + **** **** ****** ** PROGRAM ENDED AT 2021-12-17 15:52:44.827 + ***** ** *** *** ** PROGRAM RAN ON c51-010 + ** **** ****** PROGRAM RAN BY jyhu + ***** ** ** ** ** PROGRAM PROCESS ID 3901 + **** ** ******* ** PROGRAM STOPPED IN /data/jyhu/1-CP2K/1-cubic-CoO/2-cut-1 + 11/1-O-term/5-Deep-auto/dpworkdir/8db + 970e2ea4e8493bb49cc742c6c726c94a951e7 + /01.reftraj diff --git a/tests/cp2k/aimd/cp2k.pbs b/tests/cp2k/aimd/cp2k.pbs deleted file mode 100644 index a5b05efa3..000000000 --- a/tests/cp2k/aimd/cp2k.pbs +++ /dev/null @@ -1,17 +0,0 @@ -#/bin/bash -#PBS -N cp2k -#PBS -q batch -#PBS -l nodes=1:ppn=24 -#PBS -j oe -#PBS -l walltime=1000:0:0 - -JOB=cp2k.inp -JOBNAME=`basename "$JOB" .inp` - -nprocs=`cat $PBS_NODEFILE | wc -l` -source /public/software/profile.d/cp2k.sh - -cd $PBS_O_WORKDIR -mpirun -np $nprocs -machinefile $PBS_NODEFILE /public/source/cp2k-6.1.0/exe/Linux-x86-64-intel/cp2k.popt -i $JOB -o "$JOBNAME.log" - - diff --git a/tests/cp2k/aimd/deepmd/box.raw b/tests/cp2k/aimd/deepmd/box.raw deleted file mode 100644 index b63a7234e..000000000 --- a/tests/cp2k/aimd/deepmd/box.raw +++ /dev/null @@ -1,3 +0,0 @@ -1.024248981475830078e+01 0.000000000000000000e+00 0.000000000000000000e+00 6.271716226903761935e-16 1.024248981475830078e+01 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27.36053382 + H 3.44648771 7.310049090000001 28.857454589999996 + O 9.82915224 0.90369466 37.38770982 + H 9.72395298 1.83295669 37.00801749 + H 0.09959704 0.48416828000000006 36.833135309999996 + &END COORD + &KIND H + POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-MOLOPT-SR-GTH + &END KIND + &KIND O + POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-MOLOPT-SR-GTH + &END KIND + &KIND Al + POTENTIAL GTH-PBE-q17 + ELEMENT Co + BASIS_SET DZVP-MOLOPT-SR-GTH + &BS + &BETA + N 3 4 + NEL -3 -2 + L 2 0 + &END BETA + &ALPHA + N 3 4 + NEL +3 -2 + L 2 0 + &END ALPHA + &END BS + &DFT_PLUS_U + L 2 + U_MINUS_J [eV] 3.6 + &END DFT_PLUS_U + &END KIND + &KIND Co + POTENTIAL GTH-PBE-q17 + ELEMENT Co + BASIS_SET DZVP-MOLOPT-SR-GTH + &BS + &BETA + N 3 4 + NEL +3 -2 + L 2 0 + &END BETA + &ALPHA + N 3 4 + NEL -3 -2 + L 2 0 + &END ALPHA + &END BS + &DFT_PLUS_U + L 2 + U_MINUS_J [eV] 3.6 + &END DFT_PLUS_U + &END KIND + &END SUBSYS + &DFT + POTENTIAL_FILE_NAME /data/jyhu/basis/GTH_POTENTIALS + PLUS_U_METHOD MULLIKEN + UKS .TRUE. + BASIS_SET_FILE_NAME /data/jyhu/basis/BASIS_MOLOPT + &MGRID + REL_CUTOFF 60 + NGRIDS 5 + CUTOFF 800 + &END MGRID + &QS + EPS_DEFAULT 1.0E-13 + &END QS + &XC + &VDW_POTENTIAL + POTENTIAL_TYPE PAIR_POTENTIAL + &PAIR_POTENTIAL + REFERENCE_FUNCTIONAL PBE + PARAMETER_FILE_NAME /data/jyhu/basis/dftd3.dat + TYPE DFTD3 + &END PAIR_POTENTIAL + &END VDW_POTENTIAL + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &SCF + EPS_SCF 1e-06 + MAX_SCF 50 + SCF_GUESS RESTART + &OUTER_SCF + EPS_SCF 1e-06 + MAX_SCF 15 + &END OUTER_SCF + &OT + ENERGY_GAP 0.1 + PRECONDITIONER FULL_SINGLE_INVERSE + MINIMIZER CG + &END OT + &END SCF + &END DFT +&END FORCE_EVAL diff --git a/tests/cp2k/aimd_stress/DPGEN-pos-1.xyz b/tests/cp2k/aimd_stress/DPGEN-pos-1.xyz new file mode 100644 index 000000000..6527ded0d --- /dev/null +++ b/tests/cp2k/aimd_stress/DPGEN-pos-1.xyz @@ -0,0 +1,7 @@ + 5 + i = 0, time = 0.000, E = -8.07218972206 + H 5.70191 3.8096 4.38845 + H 4.44601 4.65681 5.38195 + H 4.49216 4.90991 3.57756 + H 5.83825 5.62228 4.61068 + C 5.11666 4.75533 4.46123 diff --git a/tests/cp2k/aimd_stress/cp2k.log b/tests/cp2k/aimd_stress/cp2k.log new file mode 100644 index 000000000..1347d0112 --- /dev/null +++ b/tests/cp2k/aimd_stress/cp2k.log @@ -0,0 +1,1992 @@ + DBCSR| CPU Multiplication driver XSMM + DBCSR| Multrec recursion limit 512 + DBCSR| Multiplication stack size 1000 + DBCSR| Maximum elements for images UNLIMITED + DBCSR| Multiplicative factor virtual images 1 + DBCSR| Use multiplication densification T + DBCSR| Multiplication size stacks 3 + DBCSR| Number of 3D layers SINGLE + DBCSR| Use MPI memory allocation T + DBCSR| Use RMA algorithm F + DBCSR| Use Communication thread T + DBCSR| Communication thread load 87 + + + **** **** ****** ** PROGRAM STARTED AT 2022-07-05 23:37:43.696 + ***** ** *** *** ** PROGRAM STARTED ON iZ8vbd1b1rzkp9d3orslghZ + ** **** ****** PROGRAM STARTED BY root + ***** ** ** ** ** PROGRAM PROCESS ID 3252 + **** ** ******* ** PROGRAM STARTED IN /root/aimd_stress_2 + + CP2K| version string: CP2K version 7.1 + CP2K| source code revision number: git:e635599 + CP2K| cp2kflags: libint fftw3 libxc parallel mpi3 scalapack xsmm + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at Tue 14 Dec 2021 05:21:44 PM CST + CP2K| Program compiled on iZ8vbih924xsqspysxyrdrZ + CP2K| Program compiled for local + CP2K| Data directory path /root/cp2k-7.1/data + CP2K| Input file name input_2.inp + + GLOBAL| Force Environment number 1 + GLOBAL| Basis set file name BASIS_MOLOPT + GLOBAL| Potential file name GTH_POTENTIALS + GLOBAL| MM Potential file name MM_POTENTIAL + GLOBAL| Coordinate file name __STD_INPUT__ + GLOBAL| Method name CP2K + GLOBAL| Project name DPGEN + GLOBAL| Preferred FFT library FFTW3 + GLOBAL| Preferred diagonalization lib. SL + GLOBAL| Run type MD + GLOBAL| All-to-all communication in single precision F + GLOBAL| FFTs using library dependent lengths F + GLOBAL| Global print level MEDIUM + GLOBAL| MPI I/O enabled T + GLOBAL| Total number of message passing processes 2 + GLOBAL| Number of threads for this process 1 + GLOBAL| This output is from process 0 + GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8269CY CPU @ 2.50GHz + GLOBAL| CPUID 1003 + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 7877092 7877092 7877092 7877092 + MEMORY| MemFree 6431572 6431572 6431572 6431572 + MEMORY| Buffers 42376 42376 42376 42376 + MEMORY| Cached 830288 830288 830288 830288 + MEMORY| Slab 142328 142328 142328 142328 + MEMORY| SReclaimable 71016 71016 71016 71016 + MEMORY| MemLikelyFree 7375252 7375252 7375252 7375252 + + + *** Fundamental physical constants (SI units) *** + + *** Literature: B. J. Mohr and B. N. Taylor, + *** CODATA recommended values of the fundamental physical + *** constants: 2006, Web Version 5.1 + *** http://physics.nist.gov/constants + + Speed of light in vacuum [m/s] 2.99792458000000E+08 + Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 + Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 + Planck constant (h) [J*s] 6.62606896000000E-34 + Planck constant (h-bar) [J*s] 1.05457162825177E-34 + Elementary charge [C] 1.60217648700000E-19 + Electron mass [kg] 9.10938215000000E-31 + Electron g factor [ ] -2.00231930436220E+00 + Proton mass [kg] 1.67262163700000E-27 + Fine-structure constant 7.29735253760000E-03 + Rydberg constant [1/m] 1.09737315685270E+07 + Avogadro constant [1/mol] 6.02214179000000E+23 + Boltzmann constant [J/K] 1.38065040000000E-23 + Atomic mass unit [kg] 1.66053878200000E-27 + Bohr radius [m] 5.29177208590000E-11 + + *** Conversion factors *** + + [u] -> [a.u.] 1.82288848426455E+03 + [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 + [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 + [a.u.] -> [s] 2.41888432650478E-17 + [a.u.] -> [fs] 2.41888432650478E-02 + [a.u.] -> [J] 4.35974393937059E-18 + [a.u.] -> [N] 8.23872205491840E-08 + [a.u.] -> [K] 3.15774647902944E+05 + [a.u.] -> [kJ/mol] 2.62549961709828E+03 + [a.u.] -> [kcal/mol] 6.27509468713739E+02 + [a.u.] -> [Pa] 2.94210107994716E+13 + [a.u.] -> [bar] 2.94210107994716E+08 + [a.u.] -> [atm] 2.90362800883016E+08 + [a.u.] -> [eV] 2.72113838565563E+01 + [a.u.] -> [Hz] 6.57968392072181E+15 + [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 + [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 + + + CELL_TOP| Volume [angstrom^3]: 1000.000 + CELL_TOP| Vector a [angstrom 10.000 0.000 0.000 |a| = 10.000 + CELL_TOP| Vector b [angstrom 0.000 10.000 0.000 |b| = 10.000 + CELL_TOP| Vector c [angstrom 0.000 0.000 10.000 |c| = 10.000 + CELL_TOP| Angle (b,c), alpha [degree]: 90.000 + CELL_TOP| Angle (a,c), beta [degree]: 90.000 + CELL_TOP| Angle (a,b), gamma [degree]: 90.000 + CELL_TOP| Numerically orthorhombic: YES + + GENERATE| Preliminary Number of Bonds generated: 0 + GENERATE| Achieved consistency in connectivity generation. + + CELL| Volume [angstrom^3]: 1000.000 + CELL| Vector a [angstrom]: 10.000 0.000 0.000 |a| = 10.000 + CELL| Vector b [angstrom]: 0.000 10.000 0.000 |b| = 10.000 + CELL| Vector c [angstrom]: 0.000 0.000 10.000 |c| = 10.000 + CELL| Angle (b,c), alpha [degree]: 90.000 + CELL| Angle (a,c), beta [degree]: 90.000 + CELL| Angle (a,b), gamma [degree]: 90.000 + CELL| Numerically orthorhombic: YES + + CELL_REF| Volume [angstrom^3]: 1000.000 + CELL_REF| Vector a [angstrom 10.000 0.000 0.000 |a| = 10.000 + CELL_REF| Vector b [angstrom 0.000 10.000 0.000 |b| = 10.000 + CELL_REF| Vector c [angstrom 0.000 0.000 10.000 |c| = 10.000 + CELL_REF| Angle (b,c), alpha [degree]: 90.000 + CELL_REF| Angle (a,c), beta [degree]: 90.000 + CELL_REF| Angle (a,b), gamma [degree]: 90.000 + CELL_REF| Numerically orthorhombic: YES + + ******************************************************************************* + ******************************************************************************* + ** ** + ** ##### ## ## ** + ** ## ## ## ## ## ** + ** ## ## ## ###### ** + ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** + ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** + ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** + ** ## ### ## ## ## ## ## ## ## ## ## ## ** + ** ####### ##### ## ##### ## ## #### ## ##### ## ** + ** ## ## ** + ** ** + ** ... make the atoms dance ** + ** ** + ** Copyright (C) by CP2K developers group (2000 - 2019) ** + ** ** + ******************************************************************************* + + DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS + DFT| Multiplicity 1 + DFT| Number of spin states 2 + DFT| Charge 0 + DFT| Self-interaction correction (SIC) NO + DFT| Cutoffs: density 1.000000E-10 + DFT| gradient 1.000000E-10 + DFT| tau 1.000000E-10 + DFT| cutoff_smoothing_range 0.000000E+00 + DFT| XC density smoothing NONE + DFT| XC derivatives PW + FUNCTIONAL| ROUTINE=NEW + FUNCTIONAL| PBE: + FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, + FUNCTIONAL| pp. 3865-3868, (1996){spin polarized} + vdW POTENTIAL| Pair Potential + vdW POTENTIAL| DFT-D3 (Version 3.1) + vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010) + vdW POTENTIAL| Zero Damping + vdW POTENTIAL| Cutoff Radius [Bohr]: 20.00 + vdW POTENTIAL| s6 Scaling Factor: 1.0000 + vdW POTENTIAL| sr6 Scaling Factor: 1.2170 + vdW POTENTIAL| s8 Scaling Factor: 0.7220 + vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05 + + QS| Method: GPW + QS| Density plane wave grid type NON-SPHERICAL FULLSPACE + QS| Number of grid levels: 5 + QS| Density cutoff [a.u.]: 400.0 + QS| Multi grid cutoff [a.u.]: 1) grid level 400.0 + QS| 2) grid level 133.3 + QS| 3) grid level 44.4 + QS| 4) grid level 14.8 + QS| 5) grid level 4.9 + QS| Grid level progression factor: 3.0 + QS| Relative density cutoff [a.u.]: 30.0 + QS| Consistent realspace mapping and integration + QS| Interaction thresholds: eps_pgf_orb: 3.2E-07 + QS| eps_filter_matrix: 0.0E+00 + QS| eps_core_charge: 1.0E-15 + QS| eps_rho_gspace: 1.0E-13 + QS| eps_rho_rspace: 1.0E-13 + QS| eps_gvg_rspace: 3.2E-07 + QS| eps_ppl: 1.0E-02 + QS| eps_ppnl: 3.2E-09 + + + ATOMIC KIND INFORMATION + + 1. Atomic kind: H Number of atoms: 4 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 3 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 5 + Number of spherical basis functions: 5 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 10.068468 -0.133023 + 2.680223 -0.177618 + 0.791502 -0.258419 + 0.239116 -0.107525 + 0.082193 -0.014019 + + 1 2 3s 10.068468 0.344673 + 2.680223 1.819821 + 0.791502 -0.999069 + 0.239116 0.017430 + 0.082193 0.082660 + + 1 3 3px 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + 1 3 3py 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + 1 3 3pz 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + + GTH Potential information for GTH-PBE-q1 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 12.500000 + Electronic configuration (s p d ...): 1 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.200000 -4.178900 0.724463 + + 2. Atomic kind: C Number of atoms: 1 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 5 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 14 + Number of spherical basis functions: 13 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 5.605331 0.322515 + 2.113016 0.213043 + 0.769911 -0.209686 + 0.348157 -0.219794 + 0.128212 -0.022789 + + 1 2 3s 5.605331 0.552234 + 2.113016 0.082072 + 0.769911 0.007843 + 0.348157 0.136893 + 0.128212 0.074283 + + 1 3 3px 5.605331 -0.703879 + 2.113016 -0.642521 + 0.769911 -0.374851 + 0.348157 -0.139743 + 0.128212 -0.027849 + 1 3 3py 5.605331 -0.703879 + 2.113016 -0.642521 + 0.769911 -0.374851 + 0.348157 -0.139743 + 0.128212 -0.027849 + 1 3 3pz 5.605331 -0.703879 + 2.113016 -0.642521 + 0.769911 -0.374851 + 0.348157 -0.139743 + 0.128212 -0.027849 + + 1 4 4px 5.605331 -0.480376 + 2.113016 -0.552894 + 0.769911 -0.316145 + 0.348157 0.210505 + 0.128212 0.076095 + 1 4 4py 5.605331 -0.480376 + 2.113016 -0.552894 + 0.769911 -0.316145 + 0.348157 0.210505 + 0.128212 0.076095 + 1 4 4pz 5.605331 -0.480376 + 2.113016 -0.552894 + 0.769911 -0.316145 + 0.348157 0.210505 + 0.128212 0.076095 + + 1 5 4dx2 5.605331 0.640026 + 2.113016 0.274300 + 0.769911 0.446711 + 0.348157 0.028674 + 0.128212 0.029790 + 1 5 4dxy 5.605331 1.108557 + 2.113016 0.475102 + 0.769911 0.773726 + 0.348157 0.049666 + 0.128212 0.051599 + 1 5 4dxz 5.605331 1.108557 + 2.113016 0.475102 + 0.769911 0.773726 + 0.348157 0.049666 + 0.128212 0.051599 + 1 5 4dy2 5.605331 0.640026 + 2.113016 0.274300 + 0.769911 0.446711 + 0.348157 0.028674 + 0.128212 0.029790 + 1 5 4dyz 5.605331 1.108557 + 2.113016 0.475102 + 0.769911 0.773726 + 0.348157 0.049666 + 0.128212 0.051599 + 1 5 4dz2 5.605331 0.640026 + 2.113016 0.274300 + 0.769911 0.446711 + 0.348157 0.028674 + 0.128212 0.029790 + + GTH Potential information for GTH-PBE-q4 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 4.364419 + Electronic configuration (s p d ...): 2 2 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.338471 -8.803674 1.339211 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.302576 9.622487 + 1 0.291507 + + + MOLECULE KIND INFORMATION + + + All atoms are their own molecule, skipping detailed information + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 2 + - Atoms: 5 + - Shell sets: 5 + - Shells: 17 + - Primitive Cartesian functions: 25 + - Cartesian basis functions: 34 + - Spherical basis functions: 33 + + Maximum angular momentum of- Orbital basis functions: 2 + - Local part of the GTH pseudopotential: 2 + - Non-local part of the GTH pseudopotential: 0 + + + MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom + + Atom Kind Element X Y Z Z(eff) Mass + + 1 1 H 1 5.701910 3.809600 4.388450 1.00 1.0079 + 2 1 H 1 4.446010 4.656810 5.381950 1.00 1.0079 + 3 1 H 1 4.492160 4.909910 3.577560 1.00 1.0079 + 4 1 H 1 5.838250 5.622280 4.610680 1.00 1.0079 + 5 2 C 6 5.116660 4.755330 4.461230 4.00 12.0107 + + + + + SCF PARAMETERS Density guess: RESTART + -------------------------------------------------------- + max_scf: 50 + max_scf_history: 0 + max_diis: 4 + -------------------------------------------------------- + eps_scf: 1.00E-06 + eps_scf_history: 0.00E+00 + eps_diis: 1.00E-01 + eps_eigval: 1.00E-05 + -------------------------------------------------------- + level_shift [a.u.]: 0.00 + -------------------------------------------------------- + Outer loop SCF in use + No variables optimised in outer loop + eps_scf 1.00E-06 + max_scf 15 + No outer loop optimization + step_size 5.00E-01 + + PW_GRID| Information for grid number 1 + PW_GRID| Grid distributed over 2 processors + PW_GRID| Real space group dimensions 2 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 400.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -90 89 Points: 180 + PW_GRID| Bounds 2 -90 89 Points: 180 + PW_GRID| Bounds 3 -90 89 Points: 180 + PW_GRID| Volume element (a.u.^3) 0.1157E-02 Volume (a.u.^3) 6748.3346 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 2916000.0 2916000 2916000 + PW_GRID| G-Rays 16200.0 16200 16200 + PW_GRID| Real Space Points 2916000.0 2916000 2916000 + + PW_GRID| Information for grid number 2 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 2 processors + PW_GRID| Real space group dimensions 2 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 133.3 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -50 49 Points: 100 + PW_GRID| Bounds 2 -50 49 Points: 100 + PW_GRID| Bounds 3 -50 49 Points: 100 + PW_GRID| Volume element (a.u.^3) 0.6748E-02 Volume (a.u.^3) 6748.3346 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 500000.0 500100 499900 + PW_GRID| G-Rays 5000.0 5001 4999 + PW_GRID| Real Space Points 500000.0 500000 500000 + + PW_GRID| Information for grid number 3 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 2 processors + PW_GRID| Real space group dimensions 2 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 44.4 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -30 29 Points: 60 + PW_GRID| Bounds 2 -30 29 Points: 60 + PW_GRID| Bounds 3 -30 29 Points: 60 + PW_GRID| Volume element (a.u.^3) 0.3124E-01 Volume (a.u.^3) 6748.3346 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 108000.0 108060 107940 + PW_GRID| G-Rays 1800.0 1801 1799 + PW_GRID| Real Space Points 108000.0 108000 108000 + + PW_GRID| Information for grid number 4 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 2 processors + PW_GRID| Real space group dimensions 2 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 14.8 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -18 17 Points: 36 + PW_GRID| Bounds 2 -18 17 Points: 36 + PW_GRID| Bounds 3 -18 17 Points: 36 + PW_GRID| Volume element (a.u.^3) 0.1446 Volume (a.u.^3) 6748.3346 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 23328.0 23364 23292 + PW_GRID| G-Rays 648.0 649 647 + PW_GRID| Real Space Points 23328.0 23328 23328 + + PW_GRID| Information for grid number 5 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 2 processors + PW_GRID| Real space group dimensions 2 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 4.9 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -10 9 Points: 20 + PW_GRID| Bounds 2 -10 9 Points: 20 + PW_GRID| Bounds 3 -10 9 Points: 20 + PW_GRID| Volume element (a.u.^3) 0.8435 Volume (a.u.^3) 6748.3346 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 4000.0 4020 3980 + PW_GRID| G-Rays 200.0 201 199 + PW_GRID| Real Space Points 4000.0 4000 4000 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 1 + RS_GRID| Bounds 1 -90 89 Points: 180 + RS_GRID| Bounds 2 -90 89 Points: 180 + RS_GRID| Bounds 3 -90 89 Points: 180 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 2 + RS_GRID| Bounds 1 -50 49 Points: 100 + RS_GRID| Bounds 2 -50 49 Points: 100 + RS_GRID| Bounds 3 -50 49 Points: 100 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 3 + RS_GRID| Bounds 1 -30 29 Points: 60 + RS_GRID| Bounds 2 -30 29 Points: 60 + RS_GRID| Bounds 3 -30 29 Points: 60 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 4 + RS_GRID| Bounds 1 -18 17 Points: 36 + RS_GRID| Bounds 2 -18 17 Points: 36 + RS_GRID| Bounds 3 -18 17 Points: 36 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 5 + RS_GRID| Bounds 1 -10 9 Points: 20 + RS_GRID| Bounds 2 -10 9 Points: 20 + RS_GRID| Bounds 3 -10 9 Points: 20 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + MD| Molecular Dynamics Protocol + MD| Ensemble Type NVT + MD| Number of Time Steps 1000 + MD| Time Step [fs] 0.50 + MD| Temperature [K] 330.00 + MD| Temperature tolerance [K] 0.00 + MD| Print MD information every 1 step(s) + MD| File type Print frequency[steps] File names + MD| Coordinates 1 DPGEN-pos-1.xyz + MD| Velocities 1 DPGEN-vel-1.xyz + MD| Energies 1 DPGEN-1.ener + MD| Dump 1 DPGEN-1.restart + + ROT| Rotational Analysis Info + ROT| Principal axes and moments of inertia in atomic units: + ROT| 1 2 3 + ROT| EIGENVALUES 0.216483222E+05 0.220861047E+05 0.223771949E+05 + ROT| X -0.742121006 0.567492132 -0.356663837 + ROT| Y -0.632198167 -0.415866256 0.653743631 + ROT| Z 0.222669912 0.710639105 0.667390570 + ROT| Number of Rotovibrational vectors: 6 + + Calculation of degrees of freedom + Number of atoms: 5 + Number of Intramolecular constraints: 0 + Number of Intermolecular constraints: 0 + Invariants(translation + rotations): 3 + Degrees of freedom: 12 + + + Restraints Information + Number of Intramolecular restraints: 0 + Number of Intermolecular restraints: 0 + + THERMOSTAT| Thermostat Info for PARTICLES + THERMOSTAT| Type of thermostat Nose-Hoover-Chains + THERMOSTAT| Nose-Hoover-Chain length 3 + THERMOSTAT| Nose-Hoover-Chain time constant [ fs] 1000.00 + THERMOSTAT| Order of Yoshida integrator 3 + THERMOSTAT| Number of multiple time steps 2 + THERMOSTAT| Initial Potential Energy 0.000000 + THERMOSTAT| Initial Kinetic Energy 0.000523 + THERMOSTAT| End of Thermostat Info for PARTICLES + + ************************** Velocities initialization ************************** + Initial Temperature 330.00 K + COM velocity: -0.000000000000 0.000000000000 0.000000000000 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Spin 2 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Number of orbital functions: 33 + Number of independent orbital functions: 33 + + Extrapolation method: initial_guess + + *** WARNING in qs_initial_guess.F:280 :: User requested to restart the *** + *** wavefunction from the file named: DPGEN-RESTART.wfn. This file does *** + *** not exist. Please check the existence of the file or change properly *** + *** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues *** + *** using ATOMIC GUESS. *** + + + Atomic guess: The first density matrix is obtained in terms of atomic orbitals + and electronic configurations assigned to each atomic kind + + Guess for atomic kind: H + + Electronic structure + Total number of core electrons 0.00 + Total number of valence electrons 1.00 + Total number of electrons 1.00 + Multiplicity not specified + S 1.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.250972E-02 -0.375256815885 + 2 0.570752E-04 -0.375258666164 + 3 0.832405E-09 -0.375258667122 + + Energy components [Hartree] Total Energy :: -0.375258667122 + Band Energy :: -0.076317618391 + Kinetic Energy :: 0.771356566341 + Potential Energy :: -1.146615233463 + Virial (-V/T) :: 1.486491829455 + Core Energy :: -0.456090715790 + XC Energy :: -0.314218627334 + Coulomb Energy :: 0.395050676003 + Total Pseudopotential Energy :: -1.238482237174 + Local Pseudopotential Energy :: -1.238482237174 + Nonlocal Pseudopotential Energy :: 0.000000000000 + Confinement :: 0.110349550431 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 1.000 -0.076318 -2.076708 + + + Total Electron Density at R=0: 0.425022 + + Guess for atomic kind: C + + Electronic structure + Total number of core electrons 2.00 + Total number of valence electrons 4.00 + Total number of electrons 6.00 + Multiplicity not specified + S [ 2.00] 2.00 + P 2.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.261814E-01 -5.246264729087 + 2 0.905236E-02 -5.246529568708 + 3 0.681743E-04 -5.246565167452 + 4 0.792828E-08 -5.246565169473 + + Energy components [Hartree] Total Energy :: -5.246565169473 + Band Energy :: -1.058732595430 + Kinetic Energy :: 3.518928170589 + Potential Energy :: -8.765493340062 + Virial (-V/T) :: 2.490955460053 + Core Energy :: -8.429377169956 + XC Energy :: -1.450183342358 + Coulomb Energy :: 4.632995342842 + Total Pseudopotential Energy :: -11.978048809389 + Local Pseudopotential Energy :: -12.816738187351 + Nonlocal Pseudopotential Energy :: 0.838689377962 + Confinement :: 0.297434688432 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.410911 -11.181458 + + 1 1 2.000 -0.118455 -3.223332 + + + Total Electron Density at R=0: 0.001337 + + Spin 1 + Re-scaling the density matrix to get the right number of electrons for spin 1 + # Electrons Trace(P) Scaling factor + 4 4.000 1.000 + + Spin 2 + Re-scaling the density matrix to get the right number of electrons for spin 2 + # Electrons Trace(P) Scaling factor + 4 4.000 1.000 + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 5.8 0.16309387 -6.6209144114 -6.62E+00 + 2 OT LS 0.32E+00 3.7 -7.2198029370 + 3 OT CG 0.32E+00 6.8 0.12107594 -7.8257382804 -1.20E+00 + 4 OT LS 0.11E+00 3.7 -7.3032128668 + 5 OT CG 0.11E+00 6.7 0.04314211 -8.0196676671 -1.94E-01 + 6 OT LS 0.18E+00 3.6 -8.0486136263 + 7 OT CG 0.18E+00 6.8 0.02792014 -8.0537532003 -3.41E-02 + 8 OT LS 0.11E+00 3.6 -8.0610511224 + 9 OT CG 0.11E+00 6.8 0.01112340 -8.0654899121 -1.17E-02 + 10 OT LS 0.22E+00 3.6 -8.0682611398 + 11 OT CG 0.22E+00 6.8 0.00902394 -8.0691557190 -3.67E-03 + 12 OT LS 0.24E+00 3.7 -8.0717170193 + 13 OT CG 0.24E+00 6.8 0.00333590 -8.0717260734 -2.57E-03 + 14 OT LS 0.21E+00 3.7 -8.0720288152 + 15 OT CG 0.21E+00 6.8 0.00203883 -8.0720345928 -3.09E-04 + 16 OT LS 0.17E+00 3.7 -8.0721190578 + 17 OT CG 0.17E+00 6.8 0.00127595 -8.0721256454 -9.11E-05 + 18 OT LS 0.21E+00 3.7 -8.0721682500 + 19 OT CG 0.21E+00 6.8 0.00063018 -8.0721699192 -4.43E-05 + 20 OT LS 0.30E+00 3.7 -8.0721841084 + 21 OT CG 0.30E+00 6.8 0.00035028 -8.0721856651 -1.57E-05 + 22 OT LS 0.16E+00 3.7 -8.0721861293 + 23 OT CG 0.16E+00 6.8 0.00019721 -8.0721882207 -2.56E-06 + 24 OT LS 0.19E+00 3.7 -8.0721891785 + 25 OT CG 0.19E+00 6.8 0.00012454 -8.0721892116 -9.91E-07 + 26 OT LS 0.20E+00 3.7 -8.0721896125 + 27 OT CG 0.20E+00 6.8 0.00004540 -8.0721896126 -4.01E-07 + 28 OT LS 0.26E+00 3.7 -8.0721896790 + 29 OT CG 0.26E+00 6.8 0.00003391 -8.0721896833 -7.08E-08 + 30 OT LS 0.19E+00 3.7 -8.0721897082 + 31 OT CG 0.19E+00 6.8 0.00001930 -8.0721897122 -2.88E-08 + 32 OT LS 0.14E+00 3.7 -8.0721897178 + 33 OT CG 0.14E+00 6.8 0.00000727 -8.0721897189 -6.70E-09 + 34 OT LS 0.40E+00 3.7 -8.0721897205 + 35 OT CG 0.40E+00 6.8 0.00000384 -8.0721897217 -2.80E-09 + 36 OT LS 0.13E+00 3.7 -8.0721897207 + 37 OT CG 0.13E+00 6.8 0.00000169 -8.0721897219 -2.44E-10 + 38 OT LS 0.22E+00 3.7 -8.0721897220 + 39 OT CG 0.22E+00 6.9 0.00000135 -8.0721897220 -8.42E-11 + 40 OT LS 0.22E+00 3.7 -8.0721897221 + 41 OT CG 0.22E+00 6.8 0.00000045 -8.0721897221 -5.22E-11 + + *** SCF run converged in 41 steps *** + + + Electronic density on regular grids: -8.0000000000 0.0000000000 + Core density on regular grids: 8.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000060488486 + Self energy of the core charge distribution: -18.97690376224277 + Core Hamiltonian energy: 6.07548672859658 + Hartree energy: 7.96826798812964 + Exchange-correlation energy: -3.13893926220274 + Dispersion energy: -0.00010201921799 + + Total energy: -8.07218972205243 + + outer SCF iter = 1 RMS gradient = 0.45E-06 energy = -8.0721897221 + outer SCF loop converged in 1 iterations or 41 steps + + + Integrated absolute spin density : 0.0000000000 + Ideal and single determinant S**2 : 0.000000 0.000000 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 H 1 0.453691 0.453691 0.092619 0.000000 + 2 H 1 0.448827 0.448827 0.102345 -0.000000 + 3 H 1 0.457921 0.457921 0.084159 0.000000 + 4 H 1 0.450156 0.450156 0.099689 -0.000000 + 5 C 2 2.189406 2.189406 -0.378812 0.000000 + # Total charge and spin 4.000000 4.000000 0.000000 0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Spin moment Net charge + 1 H 1 1.000 0.275 0.275 0.000 0.450 + 2 H 1 1.000 0.275 0.275 -0.000 0.449 + 3 H 1 1.000 0.274 0.274 0.000 0.452 + 4 H 1 1.000 0.275 0.275 -0.000 0.451 + 5 C 2 4.000 2.897 2.897 0.000 -1.793 + + Total Charge 0.009 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8.072189722059207 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 H -0.00533566 0.00916476 -0.00265874 + 2 1 H 0.01488177 0.00488935 -0.02060262 + 3 1 H 0.00049369 0.00023015 -0.00246459 + 4 1 H -0.01659385 -0.01755977 -0.00363980 + 5 2 C 0.00654935 0.00328103 0.02935690 + SUM OF ATOMIC FORCES -0.00000470 0.00000552 -0.00000885 0.00001144 + + STRESS TENSOR [GPa] + + X Y Z + X -0.20920635 -0.08840301 0.09206018 + Y -0.08840301 -0.20055441 0.00829966 + Z 0.09206018 0.00829966 -0.14127562 + + 1/3 Trace(stress tensor): -1.83678792E-01 + + Det(stress tensor) : -3.24442210E-03 + + + EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR + + -0.32466960 -0.16626336 -0.06010342 + + 0.73585722 -0.23462705 0.63518840 + 0.55049298 0.75351613 -0.35940356 + -0.39429891 0.61413646 0.68364083 + + ============================================================================== + Stress Tensor Components (GPW/GAPW) + 1/3 Trace Determinant + Kinetic Energy Stress 0.88428302 0.45035401 + Basis Overlap Stress 0.30664081 0.01935491 + ES + XC Stress -13.86819442 -2661.98970254 + vdW correction (ff) Stress 0.00010142 -0.00000000 + Local Pseudopotential/Core Stress -0.15860983 -0.00299890 + Nonlocal Pseudopotential Stress 0.13961618 0.00136543 + Exact Exchange Stress -0.00000000 -0.00000000 + Sum of Parts Stress -12.69616283 -2046.49137977 + Total Stress -0.04213064 -0.00003915 + ============================================================================== + + MD_ENERGIES| Initialization proceeding + + + ******************************** GO CP2K GO! ********************************** + INITIAL POTENTIAL ENERGY[hartree] = -0.807218972206E+01 + INITIAL KINETIC ENERGY[hartree] = 0.627029437971E-02 + INITIAL TEMPERATURE[K] = 330.000 + INITIAL PRESSURE[bar] = -0.165454206941E+04 + INITIAL VOLUME[bohr^3] = 0.674833458309E+04 + INITIAL CELL LNTHS[bohr] = 0.1889726E+02 0.1889726E+02 0.1889726E+02 + INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02 + ******************************** GO CP2K GO! ********************************** + + Spin 1 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Spin 2 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Number of orbital functions: 33 + Number of independent orbital functions: 33 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 0 + + B(1) = 1.000000 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 0 + + B(1) = 1.000000 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 6.0 0.00089623 -8.0720302895 -8.07E+00 + 2 OT LS 0.32E+00 3.7 -8.0720459055 + 3 OT CG 0.32E+00 7.2 0.00036808 -8.0720765754 -4.63E-05 + 4 OT LS 0.58E+00 3.7 -8.0720848600 + 5 OT CG 0.58E+00 7.2 0.00008180 -8.0720869359 -1.04E-05 + 6 OT LS 0.35E+00 3.7 -8.0720871157 + 7 OT CG 0.35E+00 7.2 0.00002705 -8.0720872463 -3.10E-07 + 8 OT LS 0.43E+00 3.7 -8.0720872867 + 9 OT CG 0.43E+00 7.3 0.00000497 -8.0720872882 -4.19E-08 + 10 OT LS 0.47E+00 3.7 -8.0720872897 + 11 OT CG 0.47E+00 7.2 0.00000090 -8.0720872897 -1.52E-09 + + *** SCF run converged in 11 steps *** + + + Electronic density on regular grids: -8.0000000000 0.0000000000 + Core density on regular grids: 8.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000072319341 + Self energy of the core charge distribution: -18.97690376224277 + Core Hamiltonian energy: 6.08867770219830 + Hartree energy: 7.95938995450466 + Exchange-correlation energy: -3.14315180438736 + Dispersion energy: -0.00010010297816 + + Total energy: -8.07208728971193 + + outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -8.0720872897 + outer SCF loop converged in 1 iterations or 11 steps + + + Integrated absolute spin density : 0.0000000000 + Ideal and single determinant S**2 : 0.000000 0.000000 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 H 1 0.452813 0.452813 0.094373 0.000000 + 2 H 1 0.450045 0.450045 0.099911 -0.000000 + 3 H 1 0.459962 0.459962 0.080075 0.000000 + 4 H 1 0.449329 0.449329 0.101342 0.000000 + 5 C 2 2.187851 2.187851 -0.375701 -0.000000 + # Total charge and spin 4.000000 4.000000 0.000000 0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Spin moment Net charge + 1 H 1 1.000 0.275 0.275 0.000 0.450 + 2 H 1 1.000 0.275 0.275 -0.000 0.450 + 3 H 1 1.000 0.274 0.274 0.000 0.452 + 4 H 1 1.000 0.275 0.275 -0.000 0.451 + 5 C 2 4.000 2.897 2.897 0.000 -1.793 + + Total Charge 0.009 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8.072087289768190 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 H -0.00629045 0.01003105 -0.00121353 + 2 1 H 0.01360681 0.00493613 -0.01681934 + 3 1 H -0.00477713 0.00281191 -0.01003648 + 4 1 H -0.01940913 -0.01861480 -0.00347912 + 5 2 C 0.01686665 0.00084228 0.03153953 + SUM OF ATOMIC FORCES -0.00000324 0.00000657 -0.00000893 0.00001156 + + STRESS TENSOR [GPa] + + X Y Z + X -0.19993442 -0.10575316 0.11681854 + Y -0.10575316 -0.21120119 -0.01292632 + Z 0.11681854 -0.01292632 -0.05637062 + + 1/3 Trace(stress tensor): -1.55835409E-01 + + Det(stress tensor) : 1.48506701E-03 + + + EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR + + -0.33259904 -0.16240108 0.02749389 + + 0.73785411 0.40653054 0.53879888 + 0.61259237 -0.73849242 -0.28170823 + -0.28337589 -0.53792366 0.79393718 + + ============================================================================== + Stress Tensor Components (GPW/GAPW) + 1/3 Trace Determinant + Kinetic Energy Stress 0.88406855 0.44347174 + Basis Overlap Stress 0.30613857 0.01897587 + ES + XC Stress -13.84490052 -2648.41953015 + vdW correction (ff) Stress 0.00009764 -0.00000000 + Local Pseudopotential/Core Stress -0.15864544 -0.00299735 + Nonlocal Pseudopotential Stress 0.13859814 0.00133305 + Exact Exchange Stress -0.00000000 -0.00000000 + Sum of Parts Stress -12.67464307 -2036.10773449 + Total Stress -0.03574417 0.00001792 + ============================================================================== + + Centre of mass motion (COM): x = -0.0000000028 + y = 0.0000000043 + z = -0.0000000063 + + ******************************************************************************* + ENSEMBLE TYPE = NVT + STEP NUMBER = 1 + TIME [fs] = 0.500000 + CONSERVED QUANTITY [hartree] = -0.806539374325E+01 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 295.13 295.13 + ENERGY DRIFT PER ATOM [K] = 0.199562966393E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.807208728977E+01 -0.807208728977E+01 + KINETIC ENERGY [hartree] = 0.616925279965E-02 0.616925279965E-02 + TEMPERATURE [K] = 324.682 324.682 + PRESSURE [bar] = -0.137904500423E+04 -0.137904500423E+04 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Spin 2 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Number of orbital functions: 33 + Number of independent orbital functions: 33 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 0 + + B(1) = 2.000000 + B(2) = -1.000000 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 0 + + B(1) = 2.000000 + B(2) = -1.000000 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 6.0 0.00021041 -8.0719292191 -8.07E+00 + 2 OT LS 0.32E+00 3.7 -8.0719300731 + 3 OT CG 0.32E+00 7.2 0.00008134 -8.0719316621 -2.44E-06 + 4 OT LS 0.53E+00 3.7 -8.0719320538 + 5 OT CG 0.53E+00 7.2 0.00002174 -8.0719321291 -4.67E-07 + 6 OT LS 0.32E+00 3.7 -8.0719321399 + 7 OT CG 0.32E+00 7.2 0.00000564 -8.0719321490 -1.99E-08 + 8 OT LS 0.51E+00 3.7 -8.0719321508 + 9 OT CG 0.51E+00 7.2 0.00000080 -8.0719321511 -2.13E-09 + + *** SCF run converged in 9 steps *** + + + Electronic density on regular grids: -8.0000000000 0.0000000000 + Core density on regular grids: 8.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000088971393 + Self energy of the core charge distribution: -18.97690376224277 + Core Hamiltonian energy: 6.10699476517380 + Hartree energy: 7.94707489628505 + Exchange-correlation energy: -3.14900153941365 + Dispersion energy: -0.00009740063876 + + Total energy: -8.07193215112240 + + outer SCF iter = 1 RMS gradient = 0.80E-06 energy = -8.0719321511 + outer SCF loop converged in 1 iterations or 9 steps + + + Integrated absolute spin density : 0.0000000000 + Ideal and single determinant S**2 : 0.000000 0.000000 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 H 1 0.452079 0.452079 0.095842 0.000000 + 2 H 1 0.451671 0.451671 0.096658 0.000000 + 3 H 1 0.461590 0.461590 0.076820 0.000000 + 4 H 1 0.448962 0.448962 0.102075 0.000000 + 5 C 2 2.185698 2.185698 -0.371396 -0.000000 + # Total charge and spin 4.000000 4.000000 0.000000 0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Spin moment Net charge + 1 H 1 1.000 0.275 0.275 0.000 0.449 + 2 H 1 1.000 0.275 0.275 0.000 0.451 + 3 H 1 1.000 0.274 0.274 0.000 0.451 + 4 H 1 1.000 0.274 0.274 0.000 0.451 + 5 C 2 4.000 2.897 2.897 0.000 -1.793 + + Total Charge 0.009 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8.071932151161576 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 H -0.00677949 0.01010313 0.00020196 + 2 1 H 0.01119260 0.00474772 -0.01170907 + 3 1 H -0.00948857 0.00514666 -0.01706629 + 4 1 H -0.02107859 -0.01833621 -0.00311106 + 5 2 C 0.02615231 -0.00165392 0.03167591 + SUM OF ATOMIC FORCES -0.00000173 0.00000737 -0.00000856 0.00001143 + + STRESS TENSOR [GPa] + + X Y Z + X -0.17902126 -0.11538205 0.13046427 + Y -0.11538205 -0.20621239 -0.03196494 + Z 0.13046427 -0.03196494 0.03372442 + + 1/3 Trace(stress tensor): -1.17169743E-01 + + Det(stress tensor) : 5.45120430E-03 + + + EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR + + -0.32201603 -0.14568866 0.11619547 + + 0.72106150 0.50722777 0.47200667 + 0.66185889 -0.70576653 -0.25265869 + -0.20497101 -0.49458426 0.84461429 + + ============================================================================== + Stress Tensor Components (GPW/GAPW) + 1/3 Trace Determinant + Kinetic Energy Stress 0.88548913 0.43810388 + Basis Overlap Stress 0.30518535 0.01850431 + ES + XC Stress -13.81937888 -2633.59483644 + vdW correction (ff) Stress 0.00009313 -0.00000000 + Local Pseudopotential/Core Stress -0.15930746 -0.00302200 + Nonlocal Pseudopotential Stress 0.13808387 0.00131217 + Exact Exchange Stress -0.00000000 -0.00000000 + Sum of Parts Stress -12.64983486 -2024.17738065 + Total Stress -0.02687537 0.00006578 + ============================================================================== + + Centre of mass motion (COM): x = -0.0000000046 + y = 0.0000000092 + z = -0.0000000125 + + ******************************************************************************* + ENSEMBLE TYPE = NVT + STEP NUMBER = 2 + TIME [fs] = 1.000000 + CONSERVED QUANTITY [hartree] = -0.806538959252E+01 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 59.09 177.11 + ENERGY DRIFT PER ATOM [K] = 0.461701872753E+00 0.230850936376E+00 + POTENTIAL ENERGY[hartree] = -0.807193215116E+01 -0.807200972046E+01 + KINETIC ENERGY [hartree] = 0.601653173593E-02 0.609289226779E-02 + TEMPERATURE [K] = 316.645 320.663 + PRESSURE [bar] = -0.996827173891E+03 -0.118793608906E+04 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Spin 2 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Number of orbital functions: 33 + Number of independent orbital functions: 33 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 1 + + B(1) = 2.500000 + B(2) = -2.000000 + B(3) = 0.500000 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 1 + + B(1) = 2.500000 + B(2) = -2.000000 + B(3) = 0.500000 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 6.0 0.00012339 -8.0717897104 -8.07E+00 + 2 OT LS 0.32E+00 3.7 -8.0717900073 + 3 OT CG 0.32E+00 7.2 0.00005028 -8.0717906029 -8.93E-07 + 4 OT LS 0.57E+00 3.7 -8.0717907568 + 5 OT CG 0.57E+00 7.3 0.00000810 -8.0717907942 -1.91E-07 + 6 OT LS 0.45E+00 3.7 -8.0717907977 + 7 OT CG 0.45E+00 7.6 0.00000280 -8.0717907980 -3.85E-09 + 8 OT LS 0.35E+00 3.7 -8.0717907984 + 9 OT CG 0.35E+00 7.3 0.00000060 -8.0717907984 -3.62E-10 + + *** SCF run converged in 9 steps *** + + + Electronic density on regular grids: -8.0000000000 0.0000000000 + Core density on regular grids: 8.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000107929964 + Self energy of the core charge distribution: -18.97690376224277 + Core Hamiltonian energy: 6.12876853474300 + Hartree energy: 7.93241152261040 + Exchange-correlation energy: -3.15597403322292 + Dispersion energy: -0.00009413959363 + + Total energy: -8.07179079840628 + + outer SCF iter = 1 RMS gradient = 0.60E-06 energy = -8.0717907984 + outer SCF loop converged in 1 iterations or 9 steps + + + Integrated absolute spin density : 0.0000000000 + Ideal and single determinant S**2 : 0.000000 0.000000 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 H 1 0.451517 0.451517 0.096966 -0.000000 + 2 H 1 0.453645 0.453645 0.092710 0.000000 + 3 H 1 0.462604 0.462604 0.074792 -0.000000 + 4 H 1 0.449097 0.449097 0.101806 0.000000 + 5 C 2 2.183137 2.183137 -0.366274 -0.000000 + # Total charge and spin 4.000000 4.000000 0.000000 -0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Spin moment Net charge + 1 H 1 1.000 0.276 0.276 -0.000 0.449 + 2 H 1 1.000 0.274 0.274 0.000 0.451 + 3 H 1 1.000 0.275 0.275 -0.000 0.451 + 4 H 1 1.000 0.274 0.274 0.000 0.451 + 5 C 2 4.000 2.897 2.897 -0.000 -1.793 + + Total Charge 0.009 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8.071790798426767 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 H -0.00679123 0.00934884 0.00154463 + 2 1 H 0.00767768 0.00432893 -0.00545304 + 3 1 H -0.01303178 0.00708745 -0.02256959 + 4 1 H -0.02152791 -0.01672425 -0.00253265 + 5 2 C 0.03367283 -0.00403308 0.02900321 + SUM OF ATOMIC FORCES -0.00000040 0.00000789 -0.00000744 0.00001085 + + STRESS TENSOR [GPa] + + X Y Z + X -0.14818496 -0.11661027 0.12973363 + Y -0.11661027 -0.18566070 -0.04761087 + Z 0.12973363 -0.04761087 0.12018049 + + 1/3 Trace(stress tensor): -7.12217238E-02 + + Det(stress tensor) : 6.57347783E-03 + + + EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR + + -0.29172514 -0.11607147 0.19413144 + + 0.69667709 0.58594254 0.41389899 + 0.70397579 -0.66942316 -0.23725667 + -0.13805479 -0.45666615 0.87886114 + + ============================================================================== + Stress Tensor Components (GPW/GAPW) + 1/3 Trace Determinant + Kinetic Energy Stress 0.88846385 0.43414515 + Basis Overlap Stress 0.30387681 0.01797464 + ES + XC Stress -13.79401212 -2618.89897910 + vdW correction (ff) Stress 0.00008815 -0.00000000 + Local Pseudopotential/Core Stress -0.16055756 -0.00306904 + Nonlocal Pseudopotential Stress 0.13814120 0.00130489 + Exact Exchange Stress -0.00000000 -0.00000000 + Sum of Parts Stress -12.62399967 -2011.80021019 + Total Stress -0.01633622 0.00007933 + ============================================================================== + + Centre of mass motion (COM): x = -0.0000000053 + y = 0.0000000146 + z = -0.0000000181 + + ******************************************************************************* + ENSEMBLE TYPE = NVT + STEP NUMBER = 3 + TIME [fs] = 1.500000 + CONSERVED QUANTITY [hartree] = -0.806538670524E+01 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 59.58 137.93 + ENERGY DRIFT PER ATOM [K] = 0.644048024676E+00 0.368583299143E+00 + POTENTIAL ENERGY[hartree] = -0.807179079843E+01 -0.807193674645E+01 + KINETIC ENERGY [hartree] = 0.587637473442E-02 0.602071975667E-02 + TEMPERATURE [K] = 309.268 316.865 + PRESSURE [bar] = -0.541420643965E+03 -0.972430940694E+03 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Spin 2 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Number of orbital functions: 33 + Number of independent orbital functions: 33 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 2 + + B(1) = 2.800000 + B(2) = -2.800000 + B(3) = 1.200000 + B(4) = -0.200000 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 2 + + B(1) = 2.800000 + B(2) = -2.800000 + B(3) = 1.200000 + B(4) = -0.200000 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 6.0 0.00009987 -8.0717079417 -8.07E+00 + 2 OT LS 0.32E+00 3.7 -8.0717081362 + 3 OT CG 0.32E+00 7.2 0.00004033 -8.0717085262 -5.84E-07 + 4 OT LS 0.57E+00 3.7 -8.0717086252 + 5 OT CG 0.57E+00 7.2 0.00000610 -8.0717086493 -1.23E-07 + 6 OT LS 0.50E+00 3.7 -8.0717086517 + 7 OT CG 0.50E+00 7.2 0.00000144 -8.0717086517 -2.45E-09 + 8 OT LS 0.38E+00 3.7 -8.0717086518 + 9 OT CG 0.38E+00 7.3 0.00000045 -8.0717086518 -1.04E-10 + + *** SCF run converged in 9 steps *** + + + Electronic density on regular grids: -8.0000000000 0.0000000000 + Core density on regular grids: 8.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000125847873 + Self energy of the core charge distribution: -18.97690376224277 + Core Hamiltonian energy: 6.15217757979457 + Hartree energy: 7.91660095475947 + Exchange-correlation energy: -3.16349409182858 + Dispersion energy: -0.00009059079067 + + Total energy: -8.07170865182925 + + outer SCF iter = 1 RMS gradient = 0.45E-06 energy = -8.0717086518 + outer SCF loop converged in 1 iterations or 9 steps + + + Integrated absolute spin density : 0.0000000000 + Ideal and single determinant S**2 : 0.000000 0.000000 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 H 1 0.451154 0.451154 0.097691 -0.000000 + 2 H 1 0.455861 0.455861 0.088278 0.000000 + 3 H 1 0.462856 0.462856 0.074287 0.000000 + 4 H 1 0.449755 0.449755 0.100491 -0.000000 + 5 C 2 2.180373 2.180373 -0.360747 -0.000000 + # Total charge and spin 4.000000 4.000000 0.000000 0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Spin moment Net charge + 1 H 1 1.000 0.276 0.276 -0.000 0.449 + 2 H 1 1.000 0.274 0.274 0.000 0.452 + 3 H 1 1.000 0.275 0.275 0.000 0.450 + 4 H 1 1.000 0.274 0.274 -0.000 0.452 + 5 C 2 4.000 2.897 2.897 0.000 -1.793 + + Total Charge 0.009 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8.071708651839092 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 H -0.00634389 0.00778557 0.00277275 + 2 1 H 0.00321251 0.00370659 0.00162416 + 3 1 H -0.01492511 0.00854274 -0.02565037 + 4 1 H -0.02069741 -0.01379307 -0.00174622 + 5 2 C 0.03875448 -0.00623366 0.02299424 + SUM OF ATOMIC FORCES 0.00000059 0.00000818 -0.00000545 0.00000985 + + STRESS TENSOR [GPa] + + X Y Z + X -0.10935324 -0.10924270 0.11298241 + Y -0.10924270 -0.15024316 -0.05897775 + Z 0.11298241 -0.05897775 0.19386955 + + 1/3 Trace(stress tensor): -2.19089509E-02 + + Det(stress tensor) : 4.62565716E-03 + + + EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR + + -0.24289066 -0.07540270 0.25256650 + + 0.66761483 0.65589029 0.35227597 + 0.74095410 -0.63151371 -0.22842387 + -0.07264611 -0.41351948 0.90759252 + + ============================================================================== + Stress Tensor Components (GPW/GAPW) + 1/3 Trace Determinant + Kinetic Energy Stress 0.89277597 0.43134742 + Basis Overlap Stress 0.30232203 0.01742148 + ES + XC Stress -13.77103069 -2605.60987462 + vdW correction (ff) Stress 0.00008301 -0.00000000 + Local Pseudopotential/Core Stress -0.16231382 -0.00313305 + Nonlocal Pseudopotential Stress 0.13879012 0.00131219 + Exact Exchange Stress -0.00000000 -0.00000000 + Sum of Parts Stress -12.59937338 -2000.04720795 + Total Stress -0.00502528 0.00005582 + ============================================================================== + + Centre of mass motion (COM): x = -0.0000000052 + y = 0.0000000203 + z = -0.0000000227 + + ******************************************************************************* + ENSEMBLE TYPE = NVT + STEP NUMBER = 4 + TIME [fs] = 2.000000 + CONSERVED QUANTITY [hartree] = -0.806538756167E+01 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 59.09 118.22 + ENERGY DRIFT PER ATOM [K] = 0.589960350717E+00 0.423927562036E+00 + POTENTIAL ENERGY[hartree] = -0.807170865184E+01 -0.807187972280E+01 + KINETIC ENERGY [hartree] = 0.579171218691E-02 0.596346786423E-02 + TEMPERATURE [K] = 304.813 313.852 + PRESSURE [bar] = -0.507536282150E+02 -0.742011612574E+03 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Spin 2 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Number of orbital functions: 33 + Number of independent orbital functions: 33 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 6.0 0.00008550 -8.0716734880 -8.07E+00 + 2 OT LS 0.32E+00 3.7 -8.0716736302 + 3 OT CG 0.32E+00 7.2 0.00003410 -8.0716739109 -4.23E-07 + 4 OT LS 0.57E+00 3.7 -8.0716739813 + 5 OT CG 0.57E+00 7.2 0.00000620 -8.0716739977 -8.69E-08 + 6 OT LS 0.39E+00 3.7 -8.0716739993 + 7 OT CG 0.39E+00 7.2 0.00000222 -8.0716739997 -1.98E-09 + 8 OT LS 0.39E+00 3.7 -8.0716740000 + 9 OT CG 0.39E+00 7.2 0.00000042 -8.0716740000 -2.51E-10 + + *** SCF run converged in 9 steps *** + + + Electronic density on regular grids: -8.0000000000 0.0000000000 + Core density on regular grids: 8.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000140576241 + Self energy of the core charge distribution: -18.97690376224277 + Core Hamiltonian energy: 6.17539939040593 + Hartree energy: 7.90088986183626 + Exchange-correlation energy: -3.17097385434427 + Dispersion energy: -0.00008704138175 + + Total energy: -8.07167399996420 + + outer SCF iter = 1 RMS gradient = 0.42E-06 energy = -8.0716740000 + outer SCF loop converged in 1 iterations or 9 steps + + + Integrated absolute spin density : 0.0000000000 + Ideal and single determinant S**2 : 0.000000 0.000000 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 H 1 0.451009 0.451009 0.097981 -0.000000 + 2 H 1 0.458168 0.458168 0.083664 0.000000 + 3 H 1 0.462297 0.462297 0.075406 -0.000000 + 4 H 1 0.450927 0.450927 0.098145 -0.000000 + 5 C 2 2.177599 2.177599 -0.355197 0.000000 + # Total charge and spin 4.000000 4.000000 0.000000 -0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Spin moment Net charge + 1 H 1 1.000 0.276 0.276 -0.000 0.448 + 2 H 1 1.000 0.274 0.274 0.000 0.452 + 3 H 1 1.000 0.275 0.275 -0.000 0.450 + 4 H 1 1.000 0.274 0.274 0.000 0.452 + 5 C 2 4.000 2.897 2.897 0.000 -1.794 + + Total Charge 0.009 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8.071673999974598 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 H -0.00548291 0.00547809 0.00384892 + 2 1 H -0.00188710 0.00293851 0.00901234 + 3 1 H -0.01496202 0.00949688 -0.02576096 + 4 1 H -0.01855003 -0.00957821 -0.00076125 + 5 2 C 0.04088326 -0.00832688 0.01365835 + SUM OF ATOMIC FORCES 0.00000119 0.00000839 -0.00000261 0.00000887 + + STRESS TENSOR [GPa] + + X Y Z + X -0.06453397 -0.09368442 0.08124742 + Y -0.09368442 -0.10129148 -0.06558003 + Z 0.08124742 -0.06558003 0.24685428 + + 1/3 Trace(stress tensor): 2.70096077E-02 + + Det(stress tensor) : 1.39156260E-03 + + + EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR + + -0.17838552 -0.02721581 0.28663015 + + 0.63653822 0.72011263 0.27614653 + 0.77124051 -0.59557661 -0.22466994 + -0.00267875 -0.35598639 0.93448730 + + ============================================================================== + Stress Tensor Components (GPW/GAPW) + 1/3 Trace Determinant + Kinetic Energy Stress 0.89808782 0.42935556 + Basis Overlap Stress 0.30064467 0.01687745 + ES + XC Stress -13.75223766 -2594.74559376 + vdW correction (ff) Stress 0.00007798 -0.00000000 + Local Pseudopotential/Core Stress -0.16445351 -0.00320720 + Nonlocal Pseudopotential Stress 0.13999780 0.00133371 + Exact Exchange Stress -0.00000000 -0.00000000 + Sum of Parts Stress -12.57788290 -1989.82635409 + Total Stress 0.00619523 0.00001679 + ============================================================================== + + Centre of mass motion (COM): x = -0.0000000046 + y = 0.0000000261 + z = -0.0000000255 + + ******************************************************************************* + ENSEMBLE TYPE = NVT + STEP NUMBER = 5 + TIME [fs] = 2.500000 + CONSERVED QUANTITY [hartree] = -0.806539275296E+01 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 59.16 106.41 + ENERGY DRIFT PER ATOM [K] = 0.262104991279E+00 0.391563047885E+00 + POTENTIAL ENERGY[hartree] = -0.807167399997E+01 -0.807183857823E+01 + KINETIC ENERGY [hartree] = 0.575022752687E-02 0.592081979676E-02 + TEMPERATURE [K] = 302.629 311.607 + PRESSURE [bar] = 0.437226207820E+03 -0.506164048495E+03 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Spin 2 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Number of orbital functions: 33 + Number of independent orbital functions: 33 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 6.0 0.00008079 -8.0716102991 -8.07E+00 + 2 OT LS 0.32E+00 3.7 -8.0716104254 + 3 OT CG 0.32E+00 7.3 0.00003132 -8.0716106658 -3.67E-07 + 4 OT LS 0.55E+00 3.7 -8.0716107246 + 5 OT CG 0.55E+00 7.2 0.00000733 -8.0716107372 -7.14E-08 + 6 OT LS 0.34E+00 3.7 -8.0716107386 + 7 OT CG 0.34E+00 7.2 0.00000221 -8.0716107396 -2.39E-09 + 8 OT LS 0.45E+00 3.7 -8.0716107398 + 9 OT CG 0.45E+00 7.3 0.00000038 -8.0716107398 -2.92E-10 + + *** SCF run converged in 9 steps *** + + + Electronic density on regular grids: -8.0000000000 0.0000000000 + Core density on regular grids: 8.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000152630999 + Self energy of the core charge distribution: -18.97690376224277 + Core Hamiltonian energy: 6.19682807684245 + Hartree energy: 7.88642027462534 + Exchange-correlation energy: -3.17787308713513 + Dispersion energy: -0.00008376824955 + + Total energy: -8.07161073984968 + + outer SCF iter = 1 RMS gradient = 0.38E-06 energy = -8.0716107398 + outer SCF loop converged in 1 iterations or 9 steps + + + Integrated absolute spin density : 0.0000000000 + Ideal and single determinant S**2 : 0.000000 0.000000 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 H 1 0.451091 0.451091 0.097817 -0.000000 + 2 H 1 0.460373 0.460373 0.079253 -0.000000 + 3 H 1 0.460976 0.460976 0.078047 -0.000000 + 4 H 1 0.452575 0.452575 0.094850 0.000000 + 5 C 2 2.174984 2.174984 -0.349967 0.000000 + # Total charge and spin 4.000000 4.000000 0.000000 -0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Spin moment Net charge + 1 H 1 1.000 0.276 0.276 -0.000 0.448 + 2 H 1 1.000 0.274 0.274 -0.000 0.452 + 3 H 1 1.000 0.275 0.275 -0.000 0.450 + 4 H 1 1.000 0.274 0.274 0.000 0.452 + 5 C 2 4.000 2.897 2.897 0.000 -1.794 + + Total Charge 0.008 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8.071610739858430 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 H -0.00428043 0.00254224 0.00474594 + 2 1 H -0.00710461 0.00211933 0.01600959 + 3 1 H -0.01327808 0.01000580 -0.02287865 + 4 1 H -0.01510172 -0.00416799 0.00040262 + 5 2 C 0.03976626 -0.01049068 0.00172139 + SUM OF ATOMIC FORCES 0.00000142 0.00000870 0.00000088 0.00000886 + + STRESS TENSOR [GPa] + + X Y Z + X -0.01608144 -0.07103506 0.03869385 + Y -0.07103506 -0.04095203 -0.06731724 + Z 0.03869385 -0.06731724 0.27368354 + + 1/3 Trace(stress tensor): 7.22166908E-02 + + Det(stress tensor) : -6.96514772E-04 + + + EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR + + -0.10272077 0.02286886 0.29650199 + + 0.61101232 0.77308379 0.17030972 + 0.78776161 -0.57257672 -0.22712894 + 0.07807433 -0.27294204 0.95885716 + + ============================================================================== + Stress Tensor Components (GPW/GAPW) + 1/3 Trace Determinant + Kinetic Energy Stress 0.90397791 0.42776680 + Basis Overlap Stress 0.29897585 0.01637037 + ES + XC Stress -13.73889554 -2587.00681303 + vdW correction (ff) Stress 0.00007331 -0.00000000 + Local Pseudopotential/Core Stress -0.16682045 -0.00328370 + Nonlocal Pseudopotential Stress 0.14168323 0.00136771 + Exact Exchange Stress -0.00000000 -0.00000000 + Sum of Parts Stress -12.56100570 -1981.82203486 + Total Stress 0.01656443 -0.00000841 + ============================================================================== + + Centre of mass motion (COM): x = -0.0000000037 + y = 0.0000000322 + z = -0.0000000261 + + ******************************************************************************* + ENSEMBLE TYPE = NVT + STEP NUMBER = 6 + TIME [fs] = 3.000000 + CONSERVED QUANTITY [hartree] = -0.806539985659E+01 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 59.18 98.54 + ENERGY DRIFT PER ATOM [K] = -0.186524742344E+00 0.295215082847E+00 + POTENTIAL ENERGY[hartree] = -0.807161073986E+01 -0.807180060517E+01 + KINETIC ENERGY [hartree] = 0.567823850684E-02 0.588038958177E-02 + TEMPERATURE [K] = 298.841 309.480 + PRESSURE [bar] = 0.887204680984E+03 -0.273935926915E+03 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Spin 2 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Number of orbital functions: 33 + Number of independent orbital functions: 33 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 6.0 0.00007768 -8.0714146600 -8.07E+00 + 2 OT LS 0.32E+00 3.7 -8.0714147760 diff --git a/tests/cp2k/aimd_stress/deepmd/set.000/box.npy b/tests/cp2k/aimd_stress/deepmd/set.000/box.npy new file mode 100644 index 000000000..bd18246cd Binary files /dev/null and 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b/tests/cp2k/aimd_stress/deepmd/set.000/virial.npy differ diff --git a/tests/cp2k/aimd_stress/deepmd/type.raw b/tests/cp2k/aimd_stress/deepmd/type.raw new file mode 100644 index 000000000..0b21c0d0e --- /dev/null +++ b/tests/cp2k/aimd_stress/deepmd/type.raw @@ -0,0 +1,5 @@ +0 +0 +0 +0 +1 diff --git a/tests/cp2k/aimd_stress/deepmd/type_map.raw b/tests/cp2k/aimd_stress/deepmd/type_map.raw new file mode 100644 index 000000000..35025b8b1 --- /dev/null +++ b/tests/cp2k/aimd_stress/deepmd/type_map.raw @@ -0,0 +1,2 @@ +H +C diff --git a/tests/cp2k/aimd_stress/input.inp b/tests/cp2k/aimd_stress/input.inp new file mode 100644 index 000000000..83080c328 --- /dev/null +++ b/tests/cp2k/aimd_stress/input.inp @@ -0,0 +1,108 @@ + +&GLOBAL + PRINT_LEVEL medium + WALLTIME 43000 + PROJECT_NAME DPGEN + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + &THERMOSTAT + TYPE NOSE + &END THERMOSTAT + ENSEMBLE NVT + STEPS 3 + TIMESTEP 0.5 + TEMPERATURE 330.0 + &END MD + &PRINT + &FORCES + &EACH + MD 1 + &END EACH + &END FORCES + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &RESTART + BACKUP_COPIES 3 + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION +&FORCE_EVAL + METHOD QS + STRESS_TENSOR ANALYTICAL + &PRINT + &FORCES ON + &END FORCES + &STRESS_TENSOR ON + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + A 10. 0. 0. + B 0. 10. 0. + C 0. 0. 10. + &END CELL + &COORD + H 5.70191 3.8096 4.38845 + H 4.44601 4.65681 5.38195 + H 4.49216 4.90991 3.57756 + H 5.83825 5.62228 4.61068 + C 5.11666 4.75533 4.46123 + &END COORD + &KIND H + POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH-PBE + &END KIND + &KIND C + POTENTIAL GTH-PBE-q4 + BASIS_SET DZVP-GTH-PBE + &END KIND + &END SUBSYS + &DFT + POTENTIAL_FILE_NAME GTH_POTENTIALS + PLUS_U_METHOD MULLIKEN + UKS .TRUE. + BASIS_SET_FILE_NAME BASIS_SET + &MGRID + REL_CUTOFF 60 + NGRIDS 5 + CUTOFF 800 + &END MGRID + &QS + EPS_DEFAULT 1.0E-13 + &END QS + &XC + &VDW_POTENTIAL + POTENTIAL_TYPE PAIR_POTENTIAL + &PAIR_POTENTIAL + REFERENCE_FUNCTIONAL PBE + PARAMETER_FILE_NAME dftd3.dat + TYPE DFTD3 + &END PAIR_POTENTIAL + &END VDW_POTENTIAL + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &SCF + EPS_SCF 1e-06 + MAX_SCF 50 + SCF_GUESS RESTART + &OUTER_SCF + EPS_SCF 1e-06 + MAX_SCF 15 + &END OUTER_SCF + &OT + ENERGY_GAP 0.1 + PRECONDITIONER FULL_SINGLE_INVERSE + MINIMIZER CG + &END OT + &END SCF + &END DFT +&END FORCE_EVAL diff --git a/tests/cp2k/cp2k_duplicate_header/cp2k_output_duplicate_header b/tests/cp2k/cp2k_duplicate_header/cp2k_output_duplicate_header new file mode 100644 index 000000000..21f877d22 --- /dev/null +++ b/tests/cp2k/cp2k_duplicate_header/cp2k_output_duplicate_header @@ -0,0 +1,2841 @@ + DBCSR| Multiplication driver XSMM + DBCSR| Multrec recursion limit 512 + DBCSR| Multiplication stack size 1000 + DBCSR| Maximum elements for images UNLIMITED + DBCSR| Multiplicative factor virtual images 1 + DBCSR| Multiplication size stacks 3 + DBCSR| Number of 3D layers SINGLE + DBCSR| Use MPI memory allocation T + DBCSR| Use RMA algorithm F + DBCSR| Use Communication thread T + DBCSR| Communication thread load 87 + + + **** **** ****** ** PROGRAM STARTED AT 2020-08-14 06:09:53.115 + ***** ** *** *** ** PROGRAM STARTED ON c026.hpc.xmu + ** **** ****** PROGRAM STARTED BY ch2_101 + ***** ** ** ** ** PROGRAM PROCESS ID 19586 + **** ** ******* ** PROGRAM STARTED IN /data/ch2_101/ybzhuang/project02/prin + t_stress/small_system + + CP2K| version string: CP2K version 6.1 + CP2K| source code revision number: svn:18464 + CP2K| cp2kflags: libint fftw3 libxc parallel mpi3 scalapack xsmm libderiv_max_a + CP2K| m1=5 libint_max_am=6 + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at Sun May 24 15:58:16 CST 2020 + CP2K| Program compiled on login01 + CP2K| Program compiled for local + CP2K| Data directory path /data/ch2_101/ybzhuang/basis + CP2K| Input file name input.inp + + GLOBAL| Force Environment number 1 + GLOBAL| Basis set file name BASIS_MOLOPT + GLOBAL| Potential file name GTH_POTENTIALS + GLOBAL| MM Potential file name MM_POTENTIAL + GLOBAL| Coordinate file name __STD_INPUT__ + GLOBAL| Method name CP2K + GLOBAL| Project name PROJECT + GLOBAL| Preferred FFT library FFTW3 + GLOBAL| Preferred diagonalization lib. SL + GLOBAL| Run type ENERGY_FORCE + GLOBAL| All-to-all communication in single precision F + GLOBAL| FFTs using library dependent lengths F + GLOBAL| Global print level MEDIUM + GLOBAL| Total number of message passing processes 28 + GLOBAL| Number of threads for this process 1 + GLOBAL| This output is from process 0 + GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2680 v4 @ 2.40GHz + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 65401984 65401984 65401984 65401984 + MEMORY| MemFree 61249532 61249532 61249532 61249532 + MEMORY| Buffers 130692 130692 130692 130692 + MEMORY| Cached 1878912 1878912 1878912 1878912 + MEMORY| Slab 248924 248924 248924 248924 + MEMORY| SReclaimable 59404 59404 59404 59404 + MEMORY| MemLikelyFree 63318540 63318540 63318540 63318540 + + + *** Fundamental physical constants (SI units) *** + + *** Literature: B. J. Mohr and B. N. Taylor, + *** CODATA recommended values of the fundamental physical + *** constants: 2006, Web Version 5.1 + *** http://physics.nist.gov/constants + + Speed of light in vacuum [m/s] 2.99792458000000E+08 + Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 + Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 + Planck constant (h) [J*s] 6.62606896000000E-34 + Planck constant (h-bar) [J*s] 1.05457162825177E-34 + Elementary charge [C] 1.60217648700000E-19 + Electron mass [kg] 9.10938215000000E-31 + Electron g factor [ ] -2.00231930436220E+00 + Proton mass [kg] 1.67262163700000E-27 + Fine-structure constant 7.29735253760000E-03 + Rydberg constant [1/m] 1.09737315685270E+07 + Avogadro constant [1/mol] 6.02214179000000E+23 + Boltzmann constant [J/K] 1.38065040000000E-23 + Atomic mass unit [kg] 1.66053878200000E-27 + Bohr radius [m] 5.29177208590000E-11 + + *** Conversion factors *** + + [u] -> [a.u.] 1.82288848426455E+03 + [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 + [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 + [a.u.] -> [s] 2.41888432650478E-17 + [a.u.] -> [fs] 2.41888432650478E-02 + [a.u.] -> [J] 4.35974393937059E-18 + [a.u.] -> [N] 8.23872205491840E-08 + [a.u.] -> [K] 3.15774647902944E+05 + [a.u.] -> [kJ/mol] 2.62549961709828E+03 + [a.u.] -> [kcal/mol] 6.27509468713739E+02 + [a.u.] -> [Pa] 2.94210107994716E+13 + [a.u.] -> [bar] 2.94210107994716E+08 + [a.u.] -> [atm] 2.90362800883016E+08 + [a.u.] -> [eV] 2.72113838565563E+01 + [a.u.] -> [Hz] 6.57968392072181E+15 + [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 + [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 + + + CELL_TOP| Volume [angstrom^3]: 302.722 + CELL_TOP| Vector a [angstrom 5.038 0.000 0.000 |a| = 5.038 + CELL_TOP| Vector b [angstrom -2.519 4.363 0.000 |b| = 5.038 + CELL_TOP| Vector c [angstrom 0.000 0.000 13.772 |c| = 13.772 + CELL_TOP| Angle (b,c), alpha [degree]: 90.000 + CELL_TOP| Angle (a,c), beta [degree]: 90.000 + CELL_TOP| Angle (a,b), gamma [degree]: 120.000 + CELL_TOP| Numerically orthorhombic: NO + + GENERATE| Preliminary Number of Bonds generated: 0 + GENERATE| Achieved consistency in connectivity generation. + + CELL| Volume [angstrom^3]: 302.722 + CELL| Vector a [angstrom]: 5.038 0.000 0.000 |a| = 5.038 + CELL| Vector b [angstrom]: -2.519 4.363 0.000 |b| = 5.038 + CELL| Vector c [angstrom]: 0.000 0.000 13.772 |c| = 13.772 + CELL| Angle (b,c), alpha [degree]: 90.000 + CELL| Angle (a,c), beta [degree]: 90.000 + CELL| Angle (a,b), gamma [degree]: 120.000 + CELL| Numerically orthorhombic: NO + + CELL_REF| Volume [angstrom^3]: 302.722 + CELL_REF| Vector a [angstrom 5.038 0.000 0.000 |a| = 5.038 + CELL_REF| Vector b [angstrom -2.519 4.363 0.000 |b| = 5.038 + CELL_REF| Vector c [angstrom 0.000 0.000 13.772 |c| = 13.772 + CELL_REF| Angle (b,c), alpha [degree]: 90.000 + CELL_REF| Angle (a,c), beta [degree]: 90.000 + CELL_REF| Angle (a,b), gamma [degree]: 120.000 + CELL_REF| Numerically orthorhombic: NO + + ******************************************************************************* + ******************************************************************************* + ** ** + ** ##### ## ## ** + ** ## ## ## ## ## ** + ** ## ## ## ###### ** + ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** + ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** + ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** + ** ## ### ## ## ## ## ## ## ## ## ## ## ** + ** ####### ##### ## ##### ## ## #### ## ##### ## ** + ** ## ## ** + ** ** + ** ... make the atoms dance ** + ** ** + ** Copyright (C) by CP2K developers group (2000 - 2018) ** + ** ** + ******************************************************************************* + + DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS + DFT| Multiplicity 1 + DFT| Number of spin states 2 + DFT| Charge 0 + DFT| Self-interaction correction (SIC) NO + DFT| Cutoffs: density 1.000000E-10 + DFT| gradient 1.000000E-10 + DFT| tau 1.000000E-10 + DFT| cutoff_smoothing_range 0.000000E+00 + DFT| XC density smoothing NONE + DFT| XC derivatives PW + + DFT+U| Method MULLIKEN + DFT+U| Check atomic kind information for details + FUNCTIONAL| ROUTINE=NEW + FUNCTIONAL| PBE: + FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, + FUNCTIONAL| pp. 3865-3868, (1996){spin polarized} + vdW POTENTIAL| Pair Potential + vdW POTENTIAL| DFT-D3 (Version 3.1) + vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010) + vdW POTENTIAL| Zero Damping + vdW POTENTIAL| Cutoff Radius [Bohr]: 20.00 + vdW POTENTIAL| s6 Scaling Factor: 1.0000 + vdW POTENTIAL| sr6 Scaling Factor: 1.2170 + vdW POTENTIAL| s8 Scaling Factor: 0.7220 + vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05 + + QS| Method: GPW + QS| Density plane wave grid type NON-SPHERICAL FULLSPACE + QS| Number of grid levels: 4 + QS| Density cutoff [a.u.]: 200.0 + QS| Multi grid cutoff [a.u.]: 1) grid level 200.0 + QS| 2) grid level 66.7 + QS| 3) grid level 22.2 + QS| 4) grid level 7.4 + QS| Grid level progression factor: 3.0 + QS| Relative density cutoff [a.u.]: 30.0 + QS| Consistent realspace mapping and integration + QS| Interaction thresholds: eps_pgf_orb: 3.2E-07 + QS| eps_filter_matrix: 0.0E+00 + QS| eps_core_charge: 1.0E-15 + QS| eps_rho_gspace: 1.0E-13 + QS| eps_rho_rspace: 1.0E-13 + QS| eps_gvg_rspace: 3.2E-07 + QS| eps_ppl: 1.0E-02 + QS| eps_ppnl: 3.2E-09 + + + ATOMIC KIND INFORMATION + + 1. Atomic kind: Fe1 Number of atoms: 6 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 8 + Number of primitive Cartesian functions: 6 + Number of Cartesian basis functions: 31 + Number of spherical basis functions: 26 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 8.424366 -0.545589 + 4.825220 -0.832336 + 2.198939 0.958990 + 0.891661 0.416271 + 0.316231 0.012631 + 0.103474 -0.013505 + + 1 2 3s 8.424366 -0.106056 + 4.825220 -0.104587 + 2.198939 0.052318 + 0.891661 -0.169042 + 0.316231 0.061854 + 0.103474 0.122891 + + 1 3 4s 8.424366 -0.333477 + 4.825220 -0.289267 + 2.198939 -0.125861 + 0.891661 -1.004000 + 0.316231 0.780774 + 0.103474 -0.187846 + + 1 4 3px 8.424366 -1.658234 + 4.825220 1.618912 + 2.198939 1.969078 + 0.891661 0.523780 + 0.316231 0.024574 + 0.103474 -0.000798 + 1 4 3py 8.424366 -1.658234 + 4.825220 1.618912 + 2.198939 1.969078 + 0.891661 0.523780 + 0.316231 0.024574 + 0.103474 -0.000798 + 1 4 3pz 8.424366 -1.658234 + 4.825220 1.618912 + 2.198939 1.969078 + 0.891661 0.523780 + 0.316231 0.024574 + 0.103474 -0.000798 + + 1 5 4px 8.424366 -0.105249 + 4.825220 -0.126123 + 2.198939 -0.349657 + 0.891661 -0.133470 + 0.316231 0.170554 + 0.103474 0.054381 + 1 5 4py 8.424366 -0.105249 + 4.825220 -0.126123 + 2.198939 -0.349657 + 0.891661 -0.133470 + 0.316231 0.170554 + 0.103474 0.054381 + 1 5 4pz 8.424366 -0.105249 + 4.825220 -0.126123 + 2.198939 -0.349657 + 0.891661 -0.133470 + 0.316231 0.170554 + 0.103474 0.054381 + + 1 6 4dx2 8.424366 7.918298 + 4.825220 5.112663 + 2.198939 2.118663 + 0.891661 0.465004 + 0.316231 0.065856 + 0.103474 0.002769 + 1 6 4dxy 8.424366 13.714895 + 4.825220 8.855393 + 2.198939 3.669632 + 0.891661 0.805411 + 0.316231 0.114066 + 0.103474 0.004796 + 1 6 4dxz 8.424366 13.714895 + 4.825220 8.855393 + 2.198939 3.669632 + 0.891661 0.805411 + 0.316231 0.114066 + 0.103474 0.004796 + 1 6 4dy2 8.424366 7.918298 + 4.825220 5.112663 + 2.198939 2.118663 + 0.891661 0.465004 + 0.316231 0.065856 + 0.103474 0.002769 + 1 6 4dyz 8.424366 13.714895 + 4.825220 8.855393 + 2.198939 3.669632 + 0.891661 0.805411 + 0.316231 0.114066 + 0.103474 0.004796 + 1 6 4dz2 8.424366 7.918298 + 4.825220 5.112663 + 2.198939 2.118663 + 0.891661 0.465004 + 0.316231 0.065856 + 0.103474 0.002769 + + 1 7 5dx2 8.424366 -4.223614 + 4.825220 -1.970584 + 2.198939 -1.543490 + 0.891661 -0.041381 + 0.316231 0.082821 + 0.103474 0.021964 + 1 7 5dxy 8.424366 -7.315513 + 4.825220 -3.413151 + 2.198939 -2.673404 + 0.891661 -0.071673 + 0.316231 0.143450 + 0.103474 0.038042 + 1 7 5dxz 8.424366 -7.315513 + 4.825220 -3.413151 + 2.198939 -2.673404 + 0.891661 -0.071673 + 0.316231 0.143450 + 0.103474 0.038042 + 1 7 5dy2 8.424366 -4.223614 + 4.825220 -1.970584 + 2.198939 -1.543490 + 0.891661 -0.041381 + 0.316231 0.082821 + 0.103474 0.021964 + 1 7 5dyz 8.424366 -7.315513 + 4.825220 -3.413151 + 2.198939 -2.673404 + 0.891661 -0.071673 + 0.316231 0.143450 + 0.103474 0.038042 + 1 7 5dz2 8.424366 -4.223614 + 4.825220 -1.970584 + 2.198939 -1.543490 + 0.891661 -0.041381 + 0.316231 0.082821 + 0.103474 0.021964 + + 1 8 5fx3 8.424366 -1.141046 + 4.825220 0.521593 + 2.198939 -0.648365 + 0.891661 -0.481511 + 0.316231 -0.065954 + 0.103474 0.007610 + 1 8 5fx2y 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fx2z 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fxy2 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fxyz 8.424366 -4.419252 + 4.825220 2.020120 + 2.198939 -2.511108 + 0.891661 -1.864883 + 0.316231 -0.255438 + 0.103474 0.029474 + 1 8 5fxz2 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fy3 8.424366 -1.141046 + 4.825220 0.521593 + 2.198939 -0.648365 + 0.891661 -0.481511 + 0.316231 -0.065954 + 0.103474 0.007610 + 1 8 5fy2z 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fyz2 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fz3 8.424366 -1.141046 + 4.825220 0.521593 + 2.198939 -0.648365 + 0.891661 -0.481511 + 0.316231 -0.065954 + 0.103474 0.007610 + + GTH Potential information for GTH-PBE-q16 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 3.858025 + Electronic configuration (s p d ...): 4 6 6 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.360000 6.756789 -0.228833 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.278263 0.629506 7.913132 + 7.913132 -10.215810 + 1 0.251383 -7.932133 7.697079 + 7.697079 -9.107307 + 2 0.222856 -12.385799 + + A DFT+U correction is applied to atoms of this atomic kind: + Angular quantum momentum number L: 2 + U(eff) = (U - J) value in [eV]: 3.000 + + 2. Atomic kind: Fe2 Number of atoms: 6 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 8 + Number of primitive Cartesian functions: 6 + Number of Cartesian basis functions: 31 + Number of spherical basis functions: 26 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 8.424366 -0.545589 + 4.825220 -0.832336 + 2.198939 0.958990 + 0.891661 0.416271 + 0.316231 0.012631 + 0.103474 -0.013505 + + 1 2 3s 8.424366 -0.106056 + 4.825220 -0.104587 + 2.198939 0.052318 + 0.891661 -0.169042 + 0.316231 0.061854 + 0.103474 0.122891 + + 1 3 4s 8.424366 -0.333477 + 4.825220 -0.289267 + 2.198939 -0.125861 + 0.891661 -1.004000 + 0.316231 0.780774 + 0.103474 -0.187846 + + 1 4 3px 8.424366 -1.658234 + 4.825220 1.618912 + 2.198939 1.969078 + 0.891661 0.523780 + 0.316231 0.024574 + 0.103474 -0.000798 + 1 4 3py 8.424366 -1.658234 + 4.825220 1.618912 + 2.198939 1.969078 + 0.891661 0.523780 + 0.316231 0.024574 + 0.103474 -0.000798 + 1 4 3pz 8.424366 -1.658234 + 4.825220 1.618912 + 2.198939 1.969078 + 0.891661 0.523780 + 0.316231 0.024574 + 0.103474 -0.000798 + + 1 5 4px 8.424366 -0.105249 + 4.825220 -0.126123 + 2.198939 -0.349657 + 0.891661 -0.133470 + 0.316231 0.170554 + 0.103474 0.054381 + 1 5 4py 8.424366 -0.105249 + 4.825220 -0.126123 + 2.198939 -0.349657 + 0.891661 -0.133470 + 0.316231 0.170554 + 0.103474 0.054381 + 1 5 4pz 8.424366 -0.105249 + 4.825220 -0.126123 + 2.198939 -0.349657 + 0.891661 -0.133470 + 0.316231 0.170554 + 0.103474 0.054381 + + 1 6 4dx2 8.424366 7.918298 + 4.825220 5.112663 + 2.198939 2.118663 + 0.891661 0.465004 + 0.316231 0.065856 + 0.103474 0.002769 + 1 6 4dxy 8.424366 13.714895 + 4.825220 8.855393 + 2.198939 3.669632 + 0.891661 0.805411 + 0.316231 0.114066 + 0.103474 0.004796 + 1 6 4dxz 8.424366 13.714895 + 4.825220 8.855393 + 2.198939 3.669632 + 0.891661 0.805411 + 0.316231 0.114066 + 0.103474 0.004796 + 1 6 4dy2 8.424366 7.918298 + 4.825220 5.112663 + 2.198939 2.118663 + 0.891661 0.465004 + 0.316231 0.065856 + 0.103474 0.002769 + 1 6 4dyz 8.424366 13.714895 + 4.825220 8.855393 + 2.198939 3.669632 + 0.891661 0.805411 + 0.316231 0.114066 + 0.103474 0.004796 + 1 6 4dz2 8.424366 7.918298 + 4.825220 5.112663 + 2.198939 2.118663 + 0.891661 0.465004 + 0.316231 0.065856 + 0.103474 0.002769 + + 1 7 5dx2 8.424366 -4.223614 + 4.825220 -1.970584 + 2.198939 -1.543490 + 0.891661 -0.041381 + 0.316231 0.082821 + 0.103474 0.021964 + 1 7 5dxy 8.424366 -7.315513 + 4.825220 -3.413151 + 2.198939 -2.673404 + 0.891661 -0.071673 + 0.316231 0.143450 + 0.103474 0.038042 + 1 7 5dxz 8.424366 -7.315513 + 4.825220 -3.413151 + 2.198939 -2.673404 + 0.891661 -0.071673 + 0.316231 0.143450 + 0.103474 0.038042 + 1 7 5dy2 8.424366 -4.223614 + 4.825220 -1.970584 + 2.198939 -1.543490 + 0.891661 -0.041381 + 0.316231 0.082821 + 0.103474 0.021964 + 1 7 5dyz 8.424366 -7.315513 + 4.825220 -3.413151 + 2.198939 -2.673404 + 0.891661 -0.071673 + 0.316231 0.143450 + 0.103474 0.038042 + 1 7 5dz2 8.424366 -4.223614 + 4.825220 -1.970584 + 2.198939 -1.543490 + 0.891661 -0.041381 + 0.316231 0.082821 + 0.103474 0.021964 + + 1 8 5fx3 8.424366 -1.141046 + 4.825220 0.521593 + 2.198939 -0.648365 + 0.891661 -0.481511 + 0.316231 -0.065954 + 0.103474 0.007610 + 1 8 5fx2y 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fx2z 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fxy2 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fxyz 8.424366 -4.419252 + 4.825220 2.020120 + 2.198939 -2.511108 + 0.891661 -1.864883 + 0.316231 -0.255438 + 0.103474 0.029474 + 1 8 5fxz2 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fy3 8.424366 -1.141046 + 4.825220 0.521593 + 2.198939 -0.648365 + 0.891661 -0.481511 + 0.316231 -0.065954 + 0.103474 0.007610 + 1 8 5fy2z 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fyz2 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fz3 8.424366 -1.141046 + 4.825220 0.521593 + 2.198939 -0.648365 + 0.891661 -0.481511 + 0.316231 -0.065954 + 0.103474 0.007610 + + GTH Potential information for GTH-PBE-q16 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 3.858025 + Electronic configuration (s p d ...): 4 6 6 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.360000 6.756789 -0.228833 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.278263 0.629506 7.913132 + 7.913132 -10.215810 + 1 0.251383 -7.932133 7.697079 + 7.697079 -9.107307 + 2 0.222856 -12.385799 + + A DFT+U correction is applied to atoms of this atomic kind: + Angular quantum momentum number L: 2 + U(eff) = (U - J) value in [eV]: 3.000 + + 3. Atomic kind: O Number of atoms: 18 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 5 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 14 + Number of spherical basis functions: 13 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 10.389228 0.396646 + 3.849621 0.208811 + 1.388401 -0.301641 + 0.496955 -0.274061 + 0.162492 -0.033677 + + 1 2 3s 10.389228 0.303673 + 3.849621 0.240943 + 1.388401 -0.313066 + 0.496955 -0.043055 + 0.162492 0.213991 + + 1 3 3px 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + 1 3 3py 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + 1 3 3pz 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + + 1 4 4px 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + 1 4 4py 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + 1 4 4pz 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + + 1 5 4dx2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + 1 5 4dxy 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dxz 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dy2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + 1 5 4dyz 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dz2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + + GTH Potential information for GTH-PBE-q6 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 8.360253 + Electronic configuration (s p d ...): 2 4 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.244554 -16.667215 2.487311 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.220956 18.337458 + 1 0.211332 + + + MOLECULE KIND INFORMATION + + + All atoms are their own molecule, skipping detailed information + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 3 + - Atoms: 30 + - Shell sets: 30 + - Shells: 186 + - Primitive Cartesian functions: 162 + - Cartesian basis functions: 624 + - Spherical basis functions: 546 + + Maximum angular momentum of- Orbital basis functions: 3 + - Local part of the GTH pseudopotential: 2 + - Non-local part of the GTH pseudopotential: 3 + + + MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom + + Atom Kind Element X Y Z Z(eff) Mass + + 1 1 Fe 26 0.000000 0.000000 1.992808 16.00 55.8450 + 2 2 Fe 26 0.000000 0.000000 8.878808 16.00 55.8450 + 3 1 Fe 26 0.000000 0.000000 11.779192 16.00 55.8450 + 4 2 Fe 26 0.000000 0.000000 4.893192 16.00 55.8450 + 5 1 Fe 26 2.519000 1.454345 6.583475 16.00 55.8450 + 6 2 Fe 26 2.519000 1.454345 13.469475 16.00 55.8450 + 7 1 Fe 26 2.519000 1.454345 2.597858 16.00 55.8450 + 8 2 Fe 26 2.519000 1.454345 9.483858 16.00 55.8450 + 9 1 Fe 26 0.000000 2.908691 11.174142 16.00 55.8450 + 10 2 Fe 26 0.000000 2.908691 4.288142 16.00 55.8450 + 11 1 Fe 26 0.000000 2.908691 7.188525 16.00 55.8450 + 12 2 Fe 26 0.000000 2.908691 0.302525 16.00 55.8450 + 13 3 O 8 1.541124 0.000000 3.443000 6.00 15.9994 + 14 3 O 8 1.748438 3.028383 3.443000 6.00 15.9994 + 15 3 O 8 -0.770562 1.334653 3.443000 6.00 15.9994 + 16 3 O 8 0.770562 1.334653 10.329000 6.00 15.9994 + 17 3 O 8 -1.748438 3.028383 10.329000 6.00 15.9994 + 18 3 O 8 3.496876 0.000000 10.329000 6.00 15.9994 + 19 3 O 8 4.060124 1.454345 8.033667 6.00 15.9994 + 20 3 O 8 1.748438 0.119693 8.033667 6.00 15.9994 + 21 3 O 8 1.748438 2.788998 8.033667 6.00 15.9994 + 22 3 O 8 3.289562 2.788998 1.147667 6.00 15.9994 + 23 3 O 8 3.289562 0.119693 1.147667 6.00 15.9994 + 24 3 O 8 0.977876 1.454345 1.147667 6.00 15.9994 + 25 3 O 8 1.541124 2.908691 12.624333 6.00 15.9994 + 26 3 O 8 -0.770562 1.574038 12.624333 6.00 15.9994 + 27 3 O 8 -0.770562 4.243343 12.624333 6.00 15.9994 + 28 3 O 8 0.770562 4.243343 5.738333 6.00 15.9994 + 29 3 O 8 0.770562 1.574038 5.738333 6.00 15.9994 + 30 3 O 8 -1.541124 2.908691 5.738333 6.00 15.9994 + + + + + SCF PARAMETERS Density guess: ATOMIC + -------------------------------------------------------- + max_scf: 1 + max_scf_history: 0 + max_diis: 4 + -------------------------------------------------------- + eps_scf: 3.00E-07 + eps_scf_history: 0.00E+00 + eps_diis: 1.00E-01 + eps_eigval: 1.00E-05 + -------------------------------------------------------- + level_shift [a.u.]: 0.00 + -------------------------------------------------------- + No outer SCF + + PW_GRID| Information for grid number 1 + PW_GRID| Grid distributed over 28 processors + PW_GRID| Real space group dimensions 28 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 200.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -32 31 Points: 64 + PW_GRID| Bounds 2 -32 31 Points: 64 + PW_GRID| Bounds 3 -90 89 Points: 180 + PW_GRID| Volume element (a.u.^3) 0.2771E-02 Volume (a.u.^3) 2042.8693 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 26331.4 26368 26304 + PW_GRID| G-Rays 411.4 412 411 + PW_GRID| Real Space Points 26331.4 34560 23040 + + PW_GRID| Information for grid number 2 + PW_GRID| Grid distributed over 28 processors + PW_GRID| Real space group dimensions 28 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 66.7 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -18 17 Points: 36 + PW_GRID| Bounds 2 -18 17 Points: 36 + PW_GRID| Bounds 3 -48 47 Points: 96 + PW_GRID| Volume element (a.u.^3) 0.1642E-01 Volume (a.u.^3) 2042.8693 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 4443.4 4680 4212 + PW_GRID| G-Rays 123.4 130 117 + PW_GRID| Real Space Points 4443.4 6912 3456 + + PW_GRID| Information for grid number 3 + PW_GRID| Grid distributed over 28 processors + PW_GRID| Real space group dimensions 2 14 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 22.2 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -12 11 Points: 24 + PW_GRID| Bounds 2 -12 11 Points: 24 + PW_GRID| Bounds 3 -30 29 Points: 60 + PW_GRID| Volume element (a.u.^3) 0.5911E-01 Volume (a.u.^3) 2042.8693 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 1234.3 1320 1176 + PW_GRID| G-Rays 51.4 55 49 + PW_GRID| Real Space Points 1234.3 1440 720 + + PW_GRID| Information for grid number 4 + PW_GRID| Grid distributed over 28 processors + PW_GRID| Real space group dimensions 2 14 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 7.4 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -6 5 Points: 12 + PW_GRID| Bounds 2 -6 5 Points: 12 + PW_GRID| Bounds 3 -16 15 Points: 32 + PW_GRID| Volume element (a.u.^3) 0.4433 Volume (a.u.^3) 2042.8693 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 164.6 216 108 + PW_GRID| G-Rays 13.7 18 9 + PW_GRID| Real Space Points 164.6 192 0 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 1 + RS_GRID| Bounds 1 -32 31 Points: 64 + RS_GRID| Bounds 2 -32 31 Points: 64 + RS_GRID| Bounds 3 -90 89 Points: 180 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 2 + RS_GRID| Bounds 1 -18 17 Points: 36 + RS_GRID| Bounds 2 -18 17 Points: 36 + RS_GRID| Bounds 3 -48 47 Points: 96 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 3 + RS_GRID| Bounds 1 -12 11 Points: 24 + RS_GRID| Bounds 2 -12 11 Points: 24 + RS_GRID| Bounds 3 -30 29 Points: 60 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 4 + RS_GRID| Bounds 1 -6 5 Points: 12 + RS_GRID| Bounds 2 -6 5 Points: 12 + RS_GRID| Bounds 3 -16 15 Points: 32 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + Spin 1 + + Number of electrons: 150 + Number of occupied orbitals: 150 + Number of molecular orbitals: 150 + + Spin 2 + + Number of electrons: 150 + Number of occupied orbitals: 150 + Number of molecular orbitals: 150 + + Number of orbital functions: 546 + Number of independent orbital functions: 546 + + Extrapolation method: initial_guess + + Atomic guess: The first density matrix is obtained in terms of atomic orbitals + and electronic configurations assigned to each atomic kind + + Guess for atomic kind: Fe1 + + Electronic structure + Total number of core electrons 10.00 + Total number of valence electrons 13.00 + Total number of electrons 23.00 + Multiplicity sextet + Alpha Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 5.00 + Beta Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 0.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 2.54209 -120.150614842433 + 2 1.43784 -120.903351751461 + 3 0.736235E-01 -120.985109878427 + 4 0.120693E-01 -120.985393690991 + 5 0.262156E-02 -120.985401118823 + 6 0.157468E-02 -120.985401426562 + 7 0.698268E-04 -120.985401612034 + 8 0.487778E-04 -120.985401612190 + 9 0.441372E-04 -120.985401612211 + 10 0.115128E-05 -120.985401612298 + 11 0.585531E-06 -120.985401612298 + + Energy components [Hartree] Total Energy :: -120.985401612298 + Band Energy :: -39.640843232782 + Kinetic Energy :: 64.276269679946 + Potential Energy :: -185.261671292244 + Virial (-V/T) :: 2.882271672185 + Core Energy :: -194.271167227349 + XC Energy :: -11.804081492160 + Coulomb Energy :: 85.089847107212 + Total Pseudopotential Energy :: -258.570236844263 + Local Pseudopotential Energy :: -236.048731410826 + Nonlocal Pseudopotential Energy :: -22.521505433437 + Confinement :: 0.227999369674 + + Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV] + + 1 alpha 0 1.000 -5.019588 -136.589933 + 1 beta 0 1.000 -4.775625 -129.951372 + + 1 alpha 1 3.000 -3.674975 -100.001167 + 1 beta 1 3.000 -3.438324 -93.561566 + + 1 alpha 2 5.000 -1.701146 -46.290539 + 1 beta 2 0.000 -1.485400 -40.419800 + + + Total Electron Density at R=0: 0.000188 + + Guess for atomic kind: Fe2 + + Electronic structure + Total number of core electrons 10.00 + Total number of valence electrons 13.00 + Total number of electrons 23.00 + Multiplicity sextet + Alpha Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 0.00 + Beta Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 5.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 2.54209 -120.150614842433 + 2 1.43784 -120.903351751461 + 3 0.736235E-01 -120.985109878427 + 4 0.120693E-01 -120.985393690991 + 5 0.262156E-02 -120.985401118823 + 6 0.157468E-02 -120.985401426562 + 7 0.698268E-04 -120.985401612034 + 8 0.487778E-04 -120.985401612190 + 9 0.441372E-04 -120.985401612210 + 10 0.115128E-05 -120.985401612297 + 11 0.585535E-06 -120.985401612298 + + Energy components [Hartree] Total Energy :: -120.985401612298 + Band Energy :: -39.640843232767 + Kinetic Energy :: 64.276269679939 + Potential Energy :: -185.261671292237 + Virial (-V/T) :: 2.882271672185 + Core Energy :: -194.271167227344 + XC Energy :: -11.804081492159 + Coulomb Energy :: 85.089847107206 + Total Pseudopotential Energy :: -258.570236844251 + Local Pseudopotential Energy :: -236.048731410817 + Nonlocal Pseudopotential Energy :: -22.521505433434 + Confinement :: 0.227999369674 + + Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV] + + 1 alpha 0 1.000 -4.775625 -129.951372 + 1 beta 0 1.000 -5.019588 -136.589933 + + 1 alpha 1 3.000 -3.438324 -93.561566 + 1 beta 1 3.000 -3.674975 -100.001167 + + 1 alpha 2 0.000 -1.485400 -40.419800 + 1 beta 2 5.000 -1.701146 -46.290539 + + + Total Electron Density at R=0: 0.000188 + + Guess for atomic kind: O + + Electronic structure + Total number of core electrons 2.00 + Total number of valence electrons 6.00 + Total number of electrons 8.00 + Multiplicity not specified + S [ 2.00] 2.00 + P 4.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 1.67054 -14.836051221656 + 2 2.12470 -14.897900780399 + 3 0.100150 -15.654295189160 + 4 0.189307E-01 -15.655828842238 + 5 0.464435E-02 -15.655882433232 + 6 0.259395E-02 -15.655884790195 + 7 0.516014E-04 -15.655885857622 + 8 0.157374E-05 -15.655885858066 + 9 0.783512E-06 -15.655885858066 + + Energy components [Hartree] Total Energy :: -15.655885858066 + Band Energy :: -2.983129541149 + Kinetic Energy :: 11.754767937471 + Potential Energy :: -27.410653795537 + Virial (-V/T) :: 2.331875366774 + Core Energy :: -26.153524299614 + XC Energy :: -3.157392735430 + Coulomb Energy :: 13.655031176977 + Total Pseudopotential Energy :: -37.943031004163 + Local Pseudopotential Energy :: -39.220423834999 + Nonlocal Pseudopotential Energy :: 1.277392830837 + Confinement :: 0.347387670777 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.861523 -23.443221 + + 1 1 4.000 -0.315021 -8.572160 + + + Total Electron Density at R=0: 0.000093 + + Spin 1 + Re-scaling the density matrix to get the right number of electrons for spin 1 + # Electrons Trace(P) Scaling factor + 150 131.956 1.137 + + Spin 2 + Re-scaling the density matrix to get the right number of electrons for spin 2 + # Electrons Trace(P) Scaling factor + 150 131.956 1.137 + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1457 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges. Check your input, if *** + *** this warning persists or try a different method! *** + + 1 OT DIIS 0.80E-01 1.8 0.02028625 -1761.4177347284 -1.76E+03 + + Leaving inner SCF loop after reaching 1 steps. + + + + DBCSR| Multiplication driver XSMM + DBCSR| Multrec recursion limit 512 + DBCSR| Multiplication stack size 1000 + DBCSR| Maximum elements for images UNLIMITED + DBCSR| Multiplicative factor virtual images 1 + DBCSR| Multiplication size stacks 3 + DBCSR| Number of 3D layers SINGLE + DBCSR| Use MPI memory allocation T + DBCSR| Use RMA algorithm F + DBCSR| Use Communication thread T + DBCSR| Communication thread load 87 + + + **** **** ****** ** PROGRAM STARTED AT 2020-08-14 06:09:53.115 + ***** ** *** *** ** PROGRAM STARTED ON c026.hpc.xmu + ** **** ****** PROGRAM STARTED BY ch2_101 + ***** ** ** ** ** PROGRAM PROCESS ID 19586 + **** ** ******* ** PROGRAM STARTED IN /data/ch2_101/ybzhuang/project02/prin + t_stress/small_system + + CP2K| version string: CP2K version 6.1 + CP2K| source code revision number: svn:18464 + CP2K| cp2kflags: libint fftw3 libxc parallel mpi3 scalapack xsmm libderiv_max_a + CP2K| m1=5 libint_max_am=6 + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at Sun May 24 15:58:16 CST 2020 + CP2K| Program compiled on login01 + CP2K| Program compiled for local + CP2K| Data directory path /data/ch2_101/ybzhuang/basis + CP2K| Input file name input.inp + + GLOBAL| Force Environment number 1 + GLOBAL| Basis set file name BASIS_MOLOPT + GLOBAL| Potential file name GTH_POTENTIALS + GLOBAL| MM Potential file name MM_POTENTIAL + GLOBAL| Coordinate file name __STD_INPUT__ + GLOBAL| Method name CP2K + GLOBAL| Project name PROJECT + GLOBAL| Preferred FFT library FFTW3 + GLOBAL| Preferred diagonalization lib. SL + GLOBAL| Run type ENERGY_FORCE + GLOBAL| All-to-all communication in single precision F + GLOBAL| FFTs using library dependent lengths F + GLOBAL| Global print level MEDIUM + GLOBAL| Total number of message passing processes 28 + GLOBAL| Number of threads for this process 1 + GLOBAL| This output is from process 0 + GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2680 v4 @ 2.40GHz + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 65401984 65401984 65401984 65401984 + MEMORY| MemFree 61249532 61249532 61249532 61249532 + MEMORY| Buffers 130692 130692 130692 130692 + MEMORY| Cached 1878912 1878912 1878912 1878912 + MEMORY| Slab 248924 248924 248924 248924 + MEMORY| SReclaimable 59404 59404 59404 59404 + MEMORY| MemLikelyFree 63318540 63318540 63318540 63318540 + + + *** Fundamental physical constants (SI units) *** + + *** Literature: B. J. Mohr and B. N. Taylor, + *** CODATA recommended values of the fundamental physical + *** constants: 2006, Web Version 5.1 + *** http://physics.nist.gov/constants + + Speed of light in vacuum [m/s] 2.99792458000000E+08 + Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 + Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 + Planck constant (h) [J*s] 6.62606896000000E-34 + Planck constant (h-bar) [J*s] 1.05457162825177E-34 + Elementary charge [C] 1.60217648700000E-19 + Electron mass [kg] 9.10938215000000E-31 + Electron g factor [ ] -2.00231930436220E+00 + Proton mass [kg] 1.67262163700000E-27 + Fine-structure constant 7.29735253760000E-03 + Rydberg constant [1/m] 1.09737315685270E+07 + Avogadro constant [1/mol] 6.02214179000000E+23 + Boltzmann constant [J/K] 1.38065040000000E-23 + Atomic mass unit [kg] 1.66053878200000E-27 + Bohr radius [m] 5.29177208590000E-11 + + *** Conversion factors *** + + [u] -> [a.u.] 1.82288848426455E+03 + [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 + [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 + [a.u.] -> [s] 2.41888432650478E-17 + [a.u.] -> [fs] 2.41888432650478E-02 + [a.u.] -> [J] 4.35974393937059E-18 + [a.u.] -> [N] 8.23872205491840E-08 + [a.u.] -> [K] 3.15774647902944E+05 + [a.u.] -> [kJ/mol] 2.62549961709828E+03 + [a.u.] -> [kcal/mol] 6.27509468713739E+02 + [a.u.] -> [Pa] 2.94210107994716E+13 + [a.u.] -> [bar] 2.94210107994716E+08 + [a.u.] -> [atm] 2.90362800883016E+08 + [a.u.] -> [eV] 2.72113838565563E+01 + [a.u.] -> [Hz] 6.57968392072181E+15 + [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 + [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 + + + CELL_TOP| Volume [angstrom^3]: 302.722 + CELL_TOP| Vector a [angstrom 5.038 0.000 0.000 |a| = 5.038 + CELL_TOP| Vector b [angstrom -2.519 4.363 0.000 |b| = 5.038 + CELL_TOP| Vector c [angstrom 0.000 0.000 13.772 |c| = 13.772 + CELL_TOP| Angle (b,c), alpha [degree]: 90.000 + CELL_TOP| Angle (a,c), beta [degree]: 90.000 + CELL_TOP| Angle (a,b), gamma [degree]: 120.000 + CELL_TOP| Numerically orthorhombic: NO + + GENERATE| Preliminary Number of Bonds generated: 0 + GENERATE| Achieved consistency in connectivity generation. + + CELL| Volume [angstrom^3]: 302.722 + CELL| Vector a [angstrom]: 5.038 0.000 0.000 |a| = 5.038 + CELL| Vector b [angstrom]: -2.519 4.363 0.000 |b| = 5.038 + CELL| Vector c [angstrom]: 0.000 0.000 13.772 |c| = 13.772 + CELL| Angle (b,c), alpha [degree]: 90.000 + CELL| Angle (a,c), beta [degree]: 90.000 + CELL| Angle (a,b), gamma [degree]: 120.000 + CELL| Numerically orthorhombic: NO + + CELL_REF| Volume [angstrom^3]: 302.722 + CELL_REF| Vector a [angstrom 5.038 0.000 0.000 |a| = 5.038 + CELL_REF| Vector b [angstrom -2.519 4.363 0.000 |b| = 5.038 + CELL_REF| Vector c [angstrom 0.000 0.000 13.772 |c| = 13.772 + CELL_REF| Angle (b,c), alpha [degree]: 90.000 + CELL_REF| Angle (a,c), beta [degree]: 90.000 + CELL_REF| Angle (a,b), gamma [degree]: 120.000 + CELL_REF| Numerically orthorhombic: NO + + ******************************************************************************* + ******************************************************************************* + ** ** + ** ##### ## ## ** + ** ## ## ## ## ## ** + ** ## ## ## ###### ** + ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** + ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** + ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** + ** ## ### ## ## ## ## ## ## ## ## ## ## ** + ** ####### ##### ## ##### ## ## #### ## ##### ## ** + ** ## ## ** + ** ** + ** ... make the atoms dance ** + ** ** + ** Copyright (C) by CP2K developers group (2000 - 2018) ** + ** ** + ******************************************************************************* + + DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS + DFT| Multiplicity 1 + DFT| Number of spin states 2 + DFT| Charge 0 + DFT| Self-interaction correction (SIC) NO + DFT| Cutoffs: density 1.000000E-10 + DFT| gradient 1.000000E-10 + DFT| tau 1.000000E-10 + DFT| cutoff_smoothing_range 0.000000E+00 + DFT| XC density smoothing NONE + DFT| XC derivatives PW + + DFT+U| Method MULLIKEN + DFT+U| Check atomic kind information for details + FUNCTIONAL| ROUTINE=NEW + FUNCTIONAL| PBE: + FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, + FUNCTIONAL| pp. 3865-3868, (1996){spin polarized} + vdW POTENTIAL| Pair Potential + vdW POTENTIAL| DFT-D3 (Version 3.1) + vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010) + vdW POTENTIAL| Zero Damping + vdW POTENTIAL| Cutoff Radius [Bohr]: 20.00 + vdW POTENTIAL| s6 Scaling Factor: 1.0000 + vdW POTENTIAL| sr6 Scaling Factor: 1.2170 + vdW POTENTIAL| s8 Scaling Factor: 0.7220 + vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05 + + QS| Method: GPW + QS| Density plane wave grid type NON-SPHERICAL FULLSPACE + QS| Number of grid levels: 4 + QS| Density cutoff [a.u.]: 200.0 + QS| Multi grid cutoff [a.u.]: 1) grid level 200.0 + QS| 2) grid level 66.7 + QS| 3) grid level 22.2 + QS| 4) grid level 7.4 + QS| Grid level progression factor: 3.0 + QS| Relative density cutoff [a.u.]: 30.0 + QS| Consistent realspace mapping and integration + QS| Interaction thresholds: eps_pgf_orb: 3.2E-07 + QS| eps_filter_matrix: 0.0E+00 + QS| eps_core_charge: 1.0E-15 + QS| eps_rho_gspace: 1.0E-13 + QS| eps_rho_rspace: 1.0E-13 + QS| eps_gvg_rspace: 3.2E-07 + QS| eps_ppl: 1.0E-02 + QS| eps_ppnl: 3.2E-09 + + + ATOMIC KIND INFORMATION + + 1. Atomic kind: Fe1 Number of atoms: 6 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 8 + Number of primitive Cartesian functions: 6 + Number of Cartesian basis functions: 31 + Number of spherical basis functions: 26 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 8.424366 -0.545589 + 4.825220 -0.832336 + 2.198939 0.958990 + 0.891661 0.416271 + 0.316231 0.012631 + 0.103474 -0.013505 + + 1 2 3s 8.424366 -0.106056 + 4.825220 -0.104587 + 2.198939 0.052318 + 0.891661 -0.169042 + 0.316231 0.061854 + 0.103474 0.122891 + + 1 3 4s 8.424366 -0.333477 + 4.825220 -0.289267 + 2.198939 -0.125861 + 0.891661 -1.004000 + 0.316231 0.780774 + 0.103474 -0.187846 + + 1 4 3px 8.424366 -1.658234 + 4.825220 1.618912 + 2.198939 1.969078 + 0.891661 0.523780 + 0.316231 0.024574 + 0.103474 -0.000798 + 1 4 3py 8.424366 -1.658234 + 4.825220 1.618912 + 2.198939 1.969078 + 0.891661 0.523780 + 0.316231 0.024574 + 0.103474 -0.000798 + 1 4 3pz 8.424366 -1.658234 + 4.825220 1.618912 + 2.198939 1.969078 + 0.891661 0.523780 + 0.316231 0.024574 + 0.103474 -0.000798 + + 1 5 4px 8.424366 -0.105249 + 4.825220 -0.126123 + 2.198939 -0.349657 + 0.891661 -0.133470 + 0.316231 0.170554 + 0.103474 0.054381 + 1 5 4py 8.424366 -0.105249 + 4.825220 -0.126123 + 2.198939 -0.349657 + 0.891661 -0.133470 + 0.316231 0.170554 + 0.103474 0.054381 + 1 5 4pz 8.424366 -0.105249 + 4.825220 -0.126123 + 2.198939 -0.349657 + 0.891661 -0.133470 + 0.316231 0.170554 + 0.103474 0.054381 + + 1 6 4dx2 8.424366 7.918298 + 4.825220 5.112663 + 2.198939 2.118663 + 0.891661 0.465004 + 0.316231 0.065856 + 0.103474 0.002769 + 1 6 4dxy 8.424366 13.714895 + 4.825220 8.855393 + 2.198939 3.669632 + 0.891661 0.805411 + 0.316231 0.114066 + 0.103474 0.004796 + 1 6 4dxz 8.424366 13.714895 + 4.825220 8.855393 + 2.198939 3.669632 + 0.891661 0.805411 + 0.316231 0.114066 + 0.103474 0.004796 + 1 6 4dy2 8.424366 7.918298 + 4.825220 5.112663 + 2.198939 2.118663 + 0.891661 0.465004 + 0.316231 0.065856 + 0.103474 0.002769 + 1 6 4dyz 8.424366 13.714895 + 4.825220 8.855393 + 2.198939 3.669632 + 0.891661 0.805411 + 0.316231 0.114066 + 0.103474 0.004796 + 1 6 4dz2 8.424366 7.918298 + 4.825220 5.112663 + 2.198939 2.118663 + 0.891661 0.465004 + 0.316231 0.065856 + 0.103474 0.002769 + + 1 7 5dx2 8.424366 -4.223614 + 4.825220 -1.970584 + 2.198939 -1.543490 + 0.891661 -0.041381 + 0.316231 0.082821 + 0.103474 0.021964 + 1 7 5dxy 8.424366 -7.315513 + 4.825220 -3.413151 + 2.198939 -2.673404 + 0.891661 -0.071673 + 0.316231 0.143450 + 0.103474 0.038042 + 1 7 5dxz 8.424366 -7.315513 + 4.825220 -3.413151 + 2.198939 -2.673404 + 0.891661 -0.071673 + 0.316231 0.143450 + 0.103474 0.038042 + 1 7 5dy2 8.424366 -4.223614 + 4.825220 -1.970584 + 2.198939 -1.543490 + 0.891661 -0.041381 + 0.316231 0.082821 + 0.103474 0.021964 + 1 7 5dyz 8.424366 -7.315513 + 4.825220 -3.413151 + 2.198939 -2.673404 + 0.891661 -0.071673 + 0.316231 0.143450 + 0.103474 0.038042 + 1 7 5dz2 8.424366 -4.223614 + 4.825220 -1.970584 + 2.198939 -1.543490 + 0.891661 -0.041381 + 0.316231 0.082821 + 0.103474 0.021964 + + 1 8 5fx3 8.424366 -1.141046 + 4.825220 0.521593 + 2.198939 -0.648365 + 0.891661 -0.481511 + 0.316231 -0.065954 + 0.103474 0.007610 + 1 8 5fx2y 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fx2z 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fxy2 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fxyz 8.424366 -4.419252 + 4.825220 2.020120 + 2.198939 -2.511108 + 0.891661 -1.864883 + 0.316231 -0.255438 + 0.103474 0.029474 + 1 8 5fxz2 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fy3 8.424366 -1.141046 + 4.825220 0.521593 + 2.198939 -0.648365 + 0.891661 -0.481511 + 0.316231 -0.065954 + 0.103474 0.007610 + 1 8 5fy2z 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fyz2 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fz3 8.424366 -1.141046 + 4.825220 0.521593 + 2.198939 -0.648365 + 0.891661 -0.481511 + 0.316231 -0.065954 + 0.103474 0.007610 + + GTH Potential information for GTH-PBE-q16 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 3.858025 + Electronic configuration (s p d ...): 4 6 6 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.360000 6.756789 -0.228833 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.278263 0.629506 7.913132 + 7.913132 -10.215810 + 1 0.251383 -7.932133 7.697079 + 7.697079 -9.107307 + 2 0.222856 -12.385799 + + A DFT+U correction is applied to atoms of this atomic kind: + Angular quantum momentum number L: 2 + U(eff) = (U - J) value in [eV]: 3.000 + + 2. Atomic kind: Fe2 Number of atoms: 6 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 8 + Number of primitive Cartesian functions: 6 + Number of Cartesian basis functions: 31 + Number of spherical basis functions: 26 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 8.424366 -0.545589 + 4.825220 -0.832336 + 2.198939 0.958990 + 0.891661 0.416271 + 0.316231 0.012631 + 0.103474 -0.013505 + + 1 2 3s 8.424366 -0.106056 + 4.825220 -0.104587 + 2.198939 0.052318 + 0.891661 -0.169042 + 0.316231 0.061854 + 0.103474 0.122891 + + 1 3 4s 8.424366 -0.333477 + 4.825220 -0.289267 + 2.198939 -0.125861 + 0.891661 -1.004000 + 0.316231 0.780774 + 0.103474 -0.187846 + + 1 4 3px 8.424366 -1.658234 + 4.825220 1.618912 + 2.198939 1.969078 + 0.891661 0.523780 + 0.316231 0.024574 + 0.103474 -0.000798 + 1 4 3py 8.424366 -1.658234 + 4.825220 1.618912 + 2.198939 1.969078 + 0.891661 0.523780 + 0.316231 0.024574 + 0.103474 -0.000798 + 1 4 3pz 8.424366 -1.658234 + 4.825220 1.618912 + 2.198939 1.969078 + 0.891661 0.523780 + 0.316231 0.024574 + 0.103474 -0.000798 + + 1 5 4px 8.424366 -0.105249 + 4.825220 -0.126123 + 2.198939 -0.349657 + 0.891661 -0.133470 + 0.316231 0.170554 + 0.103474 0.054381 + 1 5 4py 8.424366 -0.105249 + 4.825220 -0.126123 + 2.198939 -0.349657 + 0.891661 -0.133470 + 0.316231 0.170554 + 0.103474 0.054381 + 1 5 4pz 8.424366 -0.105249 + 4.825220 -0.126123 + 2.198939 -0.349657 + 0.891661 -0.133470 + 0.316231 0.170554 + 0.103474 0.054381 + + 1 6 4dx2 8.424366 7.918298 + 4.825220 5.112663 + 2.198939 2.118663 + 0.891661 0.465004 + 0.316231 0.065856 + 0.103474 0.002769 + 1 6 4dxy 8.424366 13.714895 + 4.825220 8.855393 + 2.198939 3.669632 + 0.891661 0.805411 + 0.316231 0.114066 + 0.103474 0.004796 + 1 6 4dxz 8.424366 13.714895 + 4.825220 8.855393 + 2.198939 3.669632 + 0.891661 0.805411 + 0.316231 0.114066 + 0.103474 0.004796 + 1 6 4dy2 8.424366 7.918298 + 4.825220 5.112663 + 2.198939 2.118663 + 0.891661 0.465004 + 0.316231 0.065856 + 0.103474 0.002769 + 1 6 4dyz 8.424366 13.714895 + 4.825220 8.855393 + 2.198939 3.669632 + 0.891661 0.805411 + 0.316231 0.114066 + 0.103474 0.004796 + 1 6 4dz2 8.424366 7.918298 + 4.825220 5.112663 + 2.198939 2.118663 + 0.891661 0.465004 + 0.316231 0.065856 + 0.103474 0.002769 + + 1 7 5dx2 8.424366 -4.223614 + 4.825220 -1.970584 + 2.198939 -1.543490 + 0.891661 -0.041381 + 0.316231 0.082821 + 0.103474 0.021964 + 1 7 5dxy 8.424366 -7.315513 + 4.825220 -3.413151 + 2.198939 -2.673404 + 0.891661 -0.071673 + 0.316231 0.143450 + 0.103474 0.038042 + 1 7 5dxz 8.424366 -7.315513 + 4.825220 -3.413151 + 2.198939 -2.673404 + 0.891661 -0.071673 + 0.316231 0.143450 + 0.103474 0.038042 + 1 7 5dy2 8.424366 -4.223614 + 4.825220 -1.970584 + 2.198939 -1.543490 + 0.891661 -0.041381 + 0.316231 0.082821 + 0.103474 0.021964 + 1 7 5dyz 8.424366 -7.315513 + 4.825220 -3.413151 + 2.198939 -2.673404 + 0.891661 -0.071673 + 0.316231 0.143450 + 0.103474 0.038042 + 1 7 5dz2 8.424366 -4.223614 + 4.825220 -1.970584 + 2.198939 -1.543490 + 0.891661 -0.041381 + 0.316231 0.082821 + 0.103474 0.021964 + + 1 8 5fx3 8.424366 -1.141046 + 4.825220 0.521593 + 2.198939 -0.648365 + 0.891661 -0.481511 + 0.316231 -0.065954 + 0.103474 0.007610 + 1 8 5fx2y 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fx2z 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fxy2 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fxyz 8.424366 -4.419252 + 4.825220 2.020120 + 2.198939 -2.511108 + 0.891661 -1.864883 + 0.316231 -0.255438 + 0.103474 0.029474 + 1 8 5fxz2 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fy3 8.424366 -1.141046 + 4.825220 0.521593 + 2.198939 -0.648365 + 0.891661 -0.481511 + 0.316231 -0.065954 + 0.103474 0.007610 + 1 8 5fy2z 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fyz2 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fz3 8.424366 -1.141046 + 4.825220 0.521593 + 2.198939 -0.648365 + 0.891661 -0.481511 + 0.316231 -0.065954 + 0.103474 0.007610 + + GTH Potential information for GTH-PBE-q16 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 3.858025 + Electronic configuration (s p d ...): 4 6 6 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.360000 6.756789 -0.228833 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.278263 0.629506 7.913132 + 7.913132 -10.215810 + 1 0.251383 -7.932133 7.697079 + 7.697079 -9.107307 + 2 0.222856 -12.385799 + + A DFT+U correction is applied to atoms of this atomic kind: + Angular quantum momentum number L: 2 + U(eff) = (U - J) value in [eV]: 3.000 + + 3. Atomic kind: O Number of atoms: 18 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 5 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 14 + Number of spherical basis functions: 13 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 10.389228 0.396646 + 3.849621 0.208811 + 1.388401 -0.301641 + 0.496955 -0.274061 + 0.162492 -0.033677 + + 1 2 3s 10.389228 0.303673 + 3.849621 0.240943 + 1.388401 -0.313066 + 0.496955 -0.043055 + 0.162492 0.213991 + + 1 3 3px 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + 1 3 3py 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + 1 3 3pz 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + + 1 4 4px 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + 1 4 4py 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + 1 4 4pz 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + + 1 5 4dx2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + 1 5 4dxy 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dxz 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dy2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + 1 5 4dyz 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dz2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + + GTH Potential information for GTH-PBE-q6 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 8.360253 + Electronic configuration (s p d ...): 2 4 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.244554 -16.667215 2.487311 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.220956 18.337458 + 1 0.211332 + + + MOLECULE KIND INFORMATION + + + All atoms are their own molecule, skipping detailed information + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 3 + - Atoms: 30 + - Shell sets: 30 + - Shells: 186 + - Primitive Cartesian functions: 162 + - Cartesian basis functions: 624 + - Spherical basis functions: 546 + + Maximum angular momentum of- Orbital basis functions: 3 + - Local part of the GTH pseudopotential: 2 + - Non-local part of the GTH pseudopotential: 3 + + + MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom + + Atom Kind Element X Y Z Z(eff) Mass + + 1 1 Fe 26 0.000000 0.000000 1.992808 16.00 55.8450 + 2 2 Fe 26 0.000000 0.000000 8.878808 16.00 55.8450 + 3 1 Fe 26 0.000000 0.000000 11.779192 16.00 55.8450 + 4 2 Fe 26 0.000000 0.000000 4.893192 16.00 55.8450 + 5 1 Fe 26 2.519000 1.454345 6.583475 16.00 55.8450 + 6 2 Fe 26 2.519000 1.454345 13.469475 16.00 55.8450 + 7 1 Fe 26 2.519000 1.454345 2.597858 16.00 55.8450 + 8 2 Fe 26 2.519000 1.454345 9.483858 16.00 55.8450 + 9 1 Fe 26 0.000000 2.908691 11.174142 16.00 55.8450 + 10 2 Fe 26 0.000000 2.908691 4.288142 16.00 55.8450 + 11 1 Fe 26 0.000000 2.908691 7.188525 16.00 55.8450 + 12 2 Fe 26 0.000000 2.908691 0.302525 16.00 55.8450 + 13 3 O 8 1.541124 0.000000 3.443000 6.00 15.9994 + 14 3 O 8 1.748438 3.028383 3.443000 6.00 15.9994 + 15 3 O 8 -0.770562 1.334653 3.443000 6.00 15.9994 + 16 3 O 8 0.770562 1.334653 10.329000 6.00 15.9994 + 17 3 O 8 -1.748438 3.028383 10.329000 6.00 15.9994 + 18 3 O 8 3.496876 0.000000 10.329000 6.00 15.9994 + 19 3 O 8 4.060124 1.454345 8.033667 6.00 15.9994 + 20 3 O 8 1.748438 0.119693 8.033667 6.00 15.9994 + 21 3 O 8 1.748438 2.788998 8.033667 6.00 15.9994 + 22 3 O 8 3.289562 2.788998 1.147667 6.00 15.9994 + 23 3 O 8 3.289562 0.119693 1.147667 6.00 15.9994 + 24 3 O 8 0.977876 1.454345 1.147667 6.00 15.9994 + 25 3 O 8 1.541124 2.908691 12.624333 6.00 15.9994 + 26 3 O 8 -0.770562 1.574038 12.624333 6.00 15.9994 + 27 3 O 8 -0.770562 4.243343 12.624333 6.00 15.9994 + 28 3 O 8 0.770562 4.243343 5.738333 6.00 15.9994 + 29 3 O 8 0.770562 1.574038 5.738333 6.00 15.9994 + 30 3 O 8 -1.541124 2.908691 5.738333 6.00 15.9994 + + + + + SCF PARAMETERS Density guess: ATOMIC + -------------------------------------------------------- + max_scf: 1 + max_scf_history: 0 + max_diis: 4 + -------------------------------------------------------- + eps_scf: 3.00E-07 + eps_scf_history: 0.00E+00 + eps_diis: 1.00E-01 + eps_eigval: 1.00E-05 + -------------------------------------------------------- + level_shift [a.u.]: 0.00 + -------------------------------------------------------- + No outer SCF + + PW_GRID| Information for grid number 1 + PW_GRID| Grid distributed over 28 processors + PW_GRID| Real space group dimensions 28 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 200.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -32 31 Points: 64 + PW_GRID| Bounds 2 -32 31 Points: 64 + PW_GRID| Bounds 3 -90 89 Points: 180 + PW_GRID| Volume element (a.u.^3) 0.2771E-02 Volume (a.u.^3) 2042.8693 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 26331.4 26368 26304 + PW_GRID| G-Rays 411.4 412 411 + PW_GRID| Real Space Points 26331.4 34560 23040 + + PW_GRID| Information for grid number 2 + PW_GRID| Grid distributed over 28 processors + PW_GRID| Real space group dimensions 28 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 66.7 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -18 17 Points: 36 + PW_GRID| Bounds 2 -18 17 Points: 36 + PW_GRID| Bounds 3 -48 47 Points: 96 + PW_GRID| Volume element (a.u.^3) 0.1642E-01 Volume (a.u.^3) 2042.8693 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 4443.4 4680 4212 + PW_GRID| G-Rays 123.4 130 117 + PW_GRID| Real Space Points 4443.4 6912 3456 + + PW_GRID| Information for grid number 3 + PW_GRID| Grid distributed over 28 processors + PW_GRID| Real space group dimensions 2 14 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 22.2 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -12 11 Points: 24 + PW_GRID| Bounds 2 -12 11 Points: 24 + PW_GRID| Bounds 3 -30 29 Points: 60 + PW_GRID| Volume element (a.u.^3) 0.5911E-01 Volume (a.u.^3) 2042.8693 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 1234.3 1320 1176 + PW_GRID| G-Rays 51.4 55 49 + PW_GRID| Real Space Points 1234.3 1440 720 + + PW_GRID| Information for grid number 4 + PW_GRID| Grid distributed over 28 processors + PW_GRID| Real space group dimensions 2 14 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 7.4 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -6 5 Points: 12 + PW_GRID| Bounds 2 -6 5 Points: 12 + PW_GRID| Bounds 3 -16 15 Points: 32 + PW_GRID| Volume element (a.u.^3) 0.4433 Volume (a.u.^3) 2042.8693 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 164.6 216 108 + PW_GRID| G-Rays 13.7 18 9 + PW_GRID| Real Space Points 164.6 192 0 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 1 + RS_GRID| Bounds 1 -32 31 Points: 64 + RS_GRID| Bounds 2 -32 31 Points: 64 + RS_GRID| Bounds 3 -90 89 Points: 180 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 2 + RS_GRID| Bounds 1 -18 17 Points: 36 + RS_GRID| Bounds 2 -18 17 Points: 36 + RS_GRID| Bounds 3 -48 47 Points: 96 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 3 + RS_GRID| Bounds 1 -12 11 Points: 24 + RS_GRID| Bounds 2 -12 11 Points: 24 + RS_GRID| Bounds 3 -30 29 Points: 60 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 4 + RS_GRID| Bounds 1 -6 5 Points: 12 + RS_GRID| Bounds 2 -6 5 Points: 12 + RS_GRID| Bounds 3 -16 15 Points: 32 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + Spin 1 + + Number of electrons: 150 + Number of occupied orbitals: 150 + Number of molecular orbitals: 150 + + Spin 2 + + Number of electrons: 150 + Number of occupied orbitals: 150 + Number of molecular orbitals: 150 + + Number of orbital functions: 546 + Number of independent orbital functions: 546 + + Extrapolation method: initial_guess + + Atomic guess: The first density matrix is obtained in terms of atomic orbitals + and electronic configurations assigned to each atomic kind + + Guess for atomic kind: Fe1 + + Electronic structure + Total number of core electrons 10.00 + Total number of valence electrons 13.00 + Total number of electrons 23.00 + Multiplicity sextet + Alpha Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 5.00 + Beta Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 0.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 2.54209 -120.150614842433 + 2 1.43784 -120.903351751461 + 3 0.736235E-01 -120.985109878427 + 4 0.120693E-01 -120.985393690991 + 5 0.262156E-02 -120.985401118823 + 6 0.157468E-02 -120.985401426562 + 7 0.698268E-04 -120.985401612034 + 8 0.487778E-04 -120.985401612190 + 9 0.441372E-04 -120.985401612211 + 10 0.115128E-05 -120.985401612298 + 11 0.585531E-06 -120.985401612298 + + Energy components [Hartree] Total Energy :: -120.985401612298 + Band Energy :: -39.640843232782 + Kinetic Energy :: 64.276269679946 + Potential Energy :: -185.261671292244 + Virial (-V/T) :: 2.882271672185 + Core Energy :: -194.271167227349 + XC Energy :: -11.804081492160 + Coulomb Energy :: 85.089847107212 + Total Pseudopotential Energy :: -258.570236844263 + Local Pseudopotential Energy :: -236.048731410826 + Nonlocal Pseudopotential Energy :: -22.521505433437 + Confinement :: 0.227999369674 + + Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV] + + 1 alpha 0 1.000 -5.019588 -136.589933 + 1 beta 0 1.000 -4.775625 -129.951372 + + 1 alpha 1 3.000 -3.674975 -100.001167 + 1 beta 1 3.000 -3.438324 -93.561566 + + 1 alpha 2 5.000 -1.701146 -46.290539 + 1 beta 2 0.000 -1.485400 -40.419800 + + + Total Electron Density at R=0: 0.000188 + + Guess for atomic kind: Fe2 + + Electronic structure + Total number of core electrons 10.00 + Total number of valence electrons 13.00 + Total number of electrons 23.00 + Multiplicity sextet + Alpha Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 0.00 + Beta Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 5.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 2.54209 -120.150614842433 + 2 1.43784 -120.903351751461 + 3 0.736235E-01 -120.985109878427 + 4 0.120693E-01 -120.985393690991 + 5 0.262156E-02 -120.985401118823 + 6 0.157468E-02 -120.985401426562 + 7 0.698268E-04 -120.985401612034 + 8 0.487778E-04 -120.985401612190 + 9 0.441372E-04 -120.985401612210 + 10 0.115128E-05 -120.985401612297 + 11 0.585535E-06 -120.985401612298 + + Energy components [Hartree] Total Energy :: -120.985401612298 + Band Energy :: -39.640843232767 + Kinetic Energy :: 64.276269679939 + Potential Energy :: -185.261671292237 + Virial (-V/T) :: 2.882271672185 + Core Energy :: -194.271167227344 + XC Energy :: -11.804081492159 + Coulomb Energy :: 85.089847107206 + Total Pseudopotential Energy :: -258.570236844251 + Local Pseudopotential Energy :: -236.048731410817 + Nonlocal Pseudopotential Energy :: -22.521505433434 + Confinement :: 0.227999369674 + + Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV] + + 1 alpha 0 1.000 -4.775625 -129.951372 + 1 beta 0 1.000 -5.019588 -136.589933 + + 1 alpha 1 3.000 -3.438324 -93.561566 + 1 beta 1 3.000 -3.674975 -100.001167 + + 1 alpha 2 0.000 -1.485400 -40.419800 + 1 beta 2 5.000 -1.701146 -46.290539 + + + Total Electron Density at R=0: 0.000188 + + Guess for atomic kind: O + + Electronic structure + Total number of core electrons 2.00 + Total number of valence electrons 6.00 + Total number of electrons 8.00 + Multiplicity not specified + S [ 2.00] 2.00 + P 4.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 1.67054 -14.836051221656 + 2 2.12470 -14.897900780399 + 3 0.100150 -15.654295189160 + 4 0.189307E-01 -15.655828842238 + 5 0.464435E-02 -15.655882433232 + 6 0.259395E-02 -15.655884790195 + 7 0.516014E-04 -15.655885857622 + 8 0.157374E-05 -15.655885858066 + 9 0.783512E-06 -15.655885858066 + + Energy components [Hartree] Total Energy :: -15.655885858066 + Band Energy :: -2.983129541149 + Kinetic Energy :: 11.754767937471 + Potential Energy :: -27.410653795537 + Virial (-V/T) :: 2.331875366774 + Core Energy :: -26.153524299614 + XC Energy :: -3.157392735430 + Coulomb Energy :: 13.655031176977 + Total Pseudopotential Energy :: -37.943031004163 + Local Pseudopotential Energy :: -39.220423834999 + Nonlocal Pseudopotential Energy :: 1.277392830837 + Confinement :: 0.347387670777 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.861523 -23.443221 + + 1 1 4.000 -0.315021 -8.572160 + + + Total Electron Density at R=0: 0.000093 + + Spin 1 + Re-scaling the density matrix to get the right number of electrons for spin 1 + # Electrons Trace(P) Scaling factor + 150 131.956 1.137 + + Spin 2 + Re-scaling the density matrix to get the right number of electrons for spin 2 + # Electrons Trace(P) Scaling factor + 150 131.956 1.137 + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1457 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges. Check your input, if *** + *** this warning persists or try a different method! *** + + 1 OT DIIS 0.80E-01 1.8 0.02028625 -1761.4177347284 -1.76E+03 + + Leaving inner SCF loop after reaching 1 steps. + + + Electronic density on regular grids: -299.9999999986 0.0000000014 + Core density on regular grids: 300.0000000000 -0.0000000000 + Total charge density on r-space grids: 0.0000000014 + Total charge density g-space grids: 0.0000000014 + + Overlap energy of the core charge distribution: 0.00000000000003 + Self energy of the core charge distribution: -3154.68061722574021 + Core Hamiltonian energy: 935.66202309714276 + Hartree energy: 690.69767703020932 + Exchange-correlation energy: -232.91317595479714 + Dispersion energy: -0.14404267231287 + + DFT+U energy: -0.03959900290022 + + Total energy: -1761.41773472839827 + + *** SCF run converged in 47 steps *** + + + Integrated absolute spin density : 58.8663280160 + Ideal and single determinant S**2 : 0.000000 29.993294 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 Fe 1 9.198415 4.240345 2.561240 4.958071 + 2 Fe 2 4.240344 9.198416 2.561240 -4.958072 + 3 Fe 1 9.198415 4.240345 2.561240 4.958071 + 4 Fe 2 4.240344 9.198416 2.561240 -4.958072 + 5 Fe 1 9.198399 4.240321 2.561279 4.958078 + 6 Fe 2 4.240321 9.198399 2.561280 -4.958079 + 7 Fe 1 9.198413 4.240337 2.561250 4.958076 + 8 Fe 2 4.240336 9.198413 2.561251 -4.958077 + 9 Fe 1 9.198413 4.240337 2.561250 4.958076 + 10 Fe 2 4.240336 9.198413 2.561251 -4.958077 + 11 Fe 1 9.198399 4.240321 2.561279 4.958078 + 12 Fe 2 4.240321 9.198399 2.561280 -4.958079 + 13 O 3 3.853738 3.853757 -1.707495 -0.000019 + 14 O 3 3.853764 3.853764 -1.707528 0.000000 + 15 O 3 3.853757 3.853738 -1.707495 0.000019 + 16 O 3 3.853764 3.853764 -1.707528 0.000000 + 17 O 3 3.853757 3.853738 -1.707495 0.000019 + 18 O 3 3.853738 3.853757 -1.707495 -0.000019 + 19 O 3 3.853736 3.853756 -1.707492 -0.000019 + 20 O 3 3.853764 3.853763 -1.707528 0.000001 + 21 O 3 3.853755 3.853737 -1.707492 0.000017 + 22 O 3 3.853764 3.853764 -1.707528 -0.000000 + 23 O 3 3.853756 3.853736 -1.707492 0.000020 + 24 O 3 3.853738 3.853755 -1.707492 -0.000017 + 25 O 3 3.853738 3.853755 -1.707492 -0.000017 + 26 O 3 3.853764 3.853764 -1.707528 -0.000000 + 27 O 3 3.853756 3.853736 -1.707492 0.000020 + 28 O 3 3.853764 3.853763 -1.707528 0.000001 + 29 O 3 3.853755 3.853737 -1.707492 0.000017 + 30 O 3 3.853736 3.853756 -1.707492 -0.000019 + # Total charge and spin 150.000000 150.000000 0.000000 -0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Spin moment Net charge + 1 Fe 1 16.000 10.314 5.463 4.851 0.223 + 2 Fe 2 16.000 5.463 10.314 -4.851 0.223 + 3 Fe 1 16.000 10.314 5.463 4.851 0.223 + 4 Fe 2 16.000 5.463 10.314 -4.851 0.223 + 5 Fe 1 16.000 10.314 5.463 4.851 0.223 + 6 Fe 2 16.000 5.463 10.314 -4.851 0.223 + 7 Fe 1 16.000 10.314 5.463 4.851 0.223 + 8 Fe 2 16.000 5.463 10.314 -4.851 0.223 + 9 Fe 1 16.000 10.314 5.463 4.851 0.223 + 10 Fe 2 16.000 5.463 10.314 -4.851 0.223 + 11 Fe 1 16.000 10.314 5.463 4.851 0.223 + 12 Fe 2 16.000 5.463 10.314 -4.851 0.223 + 13 O 3 6.000 3.074 3.074 -0.000 -0.148 + 14 O 3 6.000 3.074 3.074 0.000 -0.148 + 15 O 3 6.000 3.074 3.074 0.000 -0.148 + 16 O 3 6.000 3.074 3.074 0.000 -0.148 + 17 O 3 6.000 3.074 3.074 0.000 -0.148 + 18 O 3 6.000 3.074 3.074 -0.000 -0.148 + 19 O 3 6.000 3.074 3.074 -0.000 -0.148 + 20 O 3 6.000 3.074 3.074 0.000 -0.148 + 21 O 3 6.000 3.074 3.074 0.000 -0.148 + 22 O 3 6.000 3.074 3.074 -0.000 -0.148 + 23 O 3 6.000 3.074 3.074 0.000 -0.148 + 24 O 3 6.000 3.074 3.074 -0.000 -0.148 + 25 O 3 6.000 3.074 3.074 -0.000 -0.148 + 26 O 3 6.000 3.074 3.074 -0.000 -0.148 + 27 O 3 6.000 3.074 3.074 0.000 -0.148 + 28 O 3 6.000 3.074 3.074 0.000 -0.148 + 29 O 3 6.000 3.074 3.074 0.000 -0.148 + 30 O 3 6.000 3.074 3.074 -0.000 -0.148 + + Total Charge 0.000 + !-----------------------------------------------------------------------------! + + *** WARNING in dft_plus_u.F:1457 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges. Check your input, if *** + *** this warning persists or try a different method! *** + + + *** WARNING in dft_plus_u.F:1457 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges. Check your input, if *** + *** this warning persists or try a different method! *** + + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1766.225653832774242 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 Fe 0.00021561 0.00034116 0.00317438 + 2 2 Fe -0.00021697 -0.00027978 0.00317440 + 3 1 Fe -0.00017983 -0.00032126 -0.00315870 + 4 2 Fe 0.00018114 0.00029976 -0.00315876 + 5 1 Fe 0.00017702 0.00029234 0.00344790 + 6 2 Fe -0.00019383 -0.00022206 0.00344792 + 7 1 Fe -0.00015795 -0.00026945 -0.00342977 + 8 2 Fe 0.00014710 0.00025482 -0.00342982 + 9 1 Fe 0.00019366 0.00028930 0.00344520 + 10 2 Fe -0.00018286 -0.00023491 0.00344521 + 11 1 Fe -0.00014131 -0.00027253 -0.00343196 + 12 2 Fe 0.00015806 0.00024194 -0.00343201 + 13 3 O 0.01425438 -0.00005072 -0.00001088 + 14 3 O -0.00708841 -0.01231098 0.00004367 + 15 3 O -0.00713118 0.01235320 0.00000748 + 16 3 O 0.00709789 0.01231643 -0.00001565 + 17 3 O 0.00712170 -0.01234776 0.00002053 + 18 3 O -0.01425432 0.00002189 0.00003555 + 19 3 O 0.01182370 -0.00334309 -0.00003683 + 20 3 O -0.00879899 -0.00851906 0.00001763 + 21 3 O -0.00295797 0.01180748 0.00001105 + 22 3 O 0.00297960 0.01189104 -0.00001362 + 23 3 O 0.00875765 -0.00859646 -0.00000546 + 24 3 O -0.01169411 -0.00334302 0.00001109 + 25 3 O 0.01170457 0.00329778 -0.00007042 + 26 3 O -0.00296861 -0.01189738 -0.00001440 + 27 3 O -0.00875812 0.00859734 0.00000546 + 28 3 O 0.00879946 0.00851995 -0.00001764 + 29 3 O 0.00294698 -0.01181382 -0.00003905 + 30 3 O -0.01183406 0.00329784 -0.00002250 + SUM OF ATOMIC FORCES 0.00000000 0.00000000 -0.00000000 0.00000000 + + STRESS TENSOR [GPa] + + X Y Z + X -7.95728223 -0.07686533 0.00049141 + Y -0.07686533 -8.05678106 -0.01863861 + Z 0.00049141 -0.01863861 -8.18444753 + + 1/3 Trace(stress tensor): -8.06617027E+00 + + Det(stress tensor) : -5.24654468E+02 + + + EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR + + -8.18769093 -8.09567402 -7.91514587 + + 0.05548079 0.47828752 0.87644905 + 0.17259431 0.85999286 -0.48023273 + 0.98342925 -0.17791381 0.03483662 + + ------------------------------------------------------------------------------- + - - + - DBCSR STATISTICS - + - - + ------------------------------------------------------------------------------- + COUNTER TOTAL BLAS SMM ACC + flops 22 x 22 x 26 100672 0.0% 100.0% 0.0% + flops 22 x 22 x 52 201344 0.0% 100.0% 0.0% + flops 32 x 22 x 26 292864 0.0% 100.0% 0.0% + flops 22 x 32 x 26 292864 0.0% 100.0% 0.0% + flops 64 x 22 x 22 371712 0.0% 100.0% 0.0% + flops 86 x 22 x 22 499488 0.0% 100.0% 0.0% + flops 32 x 22 x 52 585728 0.0% 100.0% 0.0% + flops 22 x 32 x 52 585728 0.0% 100.0% 0.0% + flops 22 x 22 x 39 755040 0.0% 100.0% 0.0% + flops 64 x 22 x 26 878592 0.0% 100.0% 0.0% + flops 13 x 22 x 22 906048 0.0% 100.0% 0.0% + flops 86 x 22 x 26 1180608 0.0% 100.0% 0.0% + flops 26 x 22 x 22 1208064 0.0% 100.0% 0.0% + flops 64 x 22 x 52 1757184 0.0% 100.0% 0.0% + flops 32 x 32 x 26 2129920 0.0% 100.0% 0.0% + flops 64 x 22 x 32 2162688 0.0% 100.0% 0.0% + flops 64 x 32 x 22 2162688 0.0% 100.0% 0.0% + flops 32 x 22 x 39 2196480 0.0% 100.0% 0.0% + flops 22 x 32 x 39 2196480 0.0% 100.0% 0.0% + flops 86 x 22 x 52 2361216 0.0% 100.0% 0.0% + flops 13 x 32 x 22 2635776 0.0% 100.0% 0.0% + flops 13 x 22 x 32 2635776 0.0% 100.0% 0.0% + flops 86 x 32 x 22 2906112 0.0% 100.0% 0.0% + flops 86 x 22 x 32 2906112 0.0% 100.0% 0.0% + flops 273 x 22 x 22 3171168 0.0% 100.0% 0.0% + flops 26 x 32 x 22 3514368 0.0% 100.0% 0.0% + flops 26 x 22 x 32 3514368 0.0% 100.0% 0.0% + flops 32 x 32 x 52 4259840 0.0% 100.0% 0.0% + flops 273 x 22 x 26 4996992 0.0% 100.0% 0.0% + flops 64 x 32 x 26 5111808 0.0% 100.0% 0.0% + flops 64 x 22 x 39 6589440 0.0% 100.0% 0.0% + flops 86 x 32 x 26 6868992 0.0% 100.0% 0.0% + flops 86 x 22 x 39 8854560 0.0% 100.0% 0.0% + flops 273 x 22 x 52 9993984 0.0% 100.0% 0.0% + flops 13 x 13 x 22 10172448 0.0% 100.0% 0.0% + flops 64 x 32 x 52 10223616 0.0% 100.0% 0.0% + flops 64 x 32 x 32 12582912 0.0% 100.0% 0.0% + flops 26 x 13 x 22 12849408 0.0% 100.0% 0.0% + flops 13 x 26 x 22 12849408 0.0% 100.0% 0.0% + flops 86 x 32 x 52 13737984 0.0% 100.0% 0.0% + flops 32 x 32 x 39 15974400 0.0% 100.0% 0.0% + flops 86 x 32 x 32 16908288 0.0% 100.0% 0.0% + flops 273 x 32 x 22 18450432 0.0% 100.0% 0.0% + flops 273 x 22 x 32 18450432 0.0% 100.0% 0.0% + flops 26 x 26 x 22 18560256 0.0% 100.0% 0.0% + flops 13 x 32 x 32 19169280 0.0% 100.0% 0.0% + flops 26 x 32 x 32 25559040 0.0% 100.0% 0.0% + flops 273 x 32 x 26 29073408 0.0% 100.0% 0.0% + flops 273 x 22 x 39 37477440 0.0% 100.0% 0.0% + flops 64 x 32 x 39 38338560 0.0% 100.0% 0.0% + flops 13 x 22 x 13 45776016 0.0% 100.0% 0.0% + flops 86 x 32 x 39 51517440 0.0% 100.0% 0.0% + flops 273 x 32 x 52 58146816 0.0% 100.0% 0.0% + flops 13 x 13 x 32 59185152 0.0% 100.0% 0.0% + flops 26 x 22 x 13 61034688 0.0% 100.0% 0.0% + flops 13 x 22 x 26 61034688 0.0% 100.0% 0.0% + flops 26 x 13 x 32 74760192 0.0% 100.0% 0.0% + flops 13 x 26 x 32 74760192 0.0% 100.0% 0.0% + flops 26 x 22 x 26 81379584 0.0% 100.0% 0.0% + flops 273 x 32 x 32 107347968 0.0% 100.0% 0.0% + flops 26 x 26 x 32 107986944 0.0% 100.0% 0.0% + flops 273 x 32 x 39 218050560 0.0% 100.0% 0.0% + flops 13 x 32 x 13 266333184 0.0% 100.0% 0.0% + flops 26 x 32 x 13 355110912 0.0% 100.0% 0.0% + flops 13 x 32 x 26 355110912 0.0% 100.0% 0.0% + flops 26 x 32 x 26 473481216 0.0% 100.0% 0.0% + flops inhomo. stacks 0 0.0% 0.0% 0.0% + flops total 2.852178E+09 0.0% 100.0% 0.0% + flops max/rank 282.340320E+06 0.0% 100.0% 0.0% + matmuls inhomo. stacks 0 0.0% 0.0% 0.0% + matmuls total 108320 0.0% 100.0% 0.0% + number of processed stacks 16588 0.0% 100.0% 0.0% + average stack size 0.0 6.5 0.0 + marketing flops 3.304377E+09 + ------------------------------------------------------------------------------- + # multiplications 57 + max memory usage/rank 120.508416E+06 + # max total images/rank 7 + # max 3D layers 1 + # MPI messages exchanged 165984 + MPI messages size (bytes): + total size 1.314490E+09 + min size 0.000000E+00 + max size 113.568000E+03 + average size 7.919377E+03 + MPI breakdown and total messages size (bytes): + size <= 128 111410 0 + 128 < size <= 8192 14196 96515744 + 8192 < size <= 32768 29458 344122688 + 32768 < size <= 131072 10920 873851680 + 131072 < size <= 4194304 0 0 + 4194304 < size <= 16777216 0 0 + 16777216 < size 0 0 + ------------------------------------------------------------------------------- + + *** WARNING in dbcsr/mm/dbcsr_mm.F:268 :: Using a non-square number of *** + *** MPI ranks might lead to poor performance. *** + *** Used ranks: 28 *** + *** Suggested: 25 49 *** + + ------------------------------------------------------------------------------- + + MEMORY| Estimated peak process memory [MiB] 116 + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 1237230 cutoff [a.u.] 200.00 + count for grid 2: 263362 cutoff [a.u.] 66.67 + count for grid 3: 171414 cutoff [a.u.] 22.22 + count for grid 4: 34210 cutoff [a.u.] 7.41 + total gridlevel count : 1706216 + + ------------------------------------------------------------------------------- + - - + - MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 28 + MP_Bcast 1208 431092. + MP_Allreduce 3663 449. + MP_Sync 6 + MP_Alltoall 678 1547382. + MP_SendRecv 108 2586. + MP_ISendRecv 999 111920. + MP_Wait 8295 + MP_comm_split 2 + MP_ISend 12520 5845. + MP_IRecv 12448 5670. + MP_Recv 26 48048. + MP_Memory 7740 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + - - + - R E F E R E N C E S - + - - + ------------------------------------------------------------------------------- + + CP2K version 6.1, the CP2K developers group (2018). + CP2K is freely available from https://www.cp2k.org/ . + + Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. + Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016). + GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. + http://dx.doi.org/10.1002/9781118670712.ch8 + + + Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. + PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). + Sparse matrix multiplication: The distributed block-compressed sparse + row library. + http://dx.doi.org/10.1016/j.parco.2014.03.012 + + + Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. + WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). + CP2K: atomistic simulations of condensed matter systems. + http://dx.doi.org/10.1002/wcms.1159 + + + Grimme, S; Ehrlich, S; Goerigk, L. + JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011). + Effect of the damping function in dispersion corrected density functional theory. + http://dx.doi.org/10.1002/jcc.21759 + + + Grimme, S; Antony, J; Ehrlich, S; Krieg, H. + JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010). + A consistent and accurate ab initio parametrization of density + functional dispersion correction (DFT-D) for the 94 elements H-Pu. + http://dx.doi.org/10.1063/1.3382344 + + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). + Gaussian basis sets for accurate calculations on molecular systems in + gas and condensed phases. + http://dx.doi.org/10.1063/1.2770708 + + + Krack, M. + THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). + Pseudopotentials for H to Kr optimized for gradient-corrected + exchange-correlation functionals. + http://dx.doi.org/10.1007/s00214-005-0655-y + + + VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; + Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). + QUICKSTEP: Fast and accurate density functional calculations using a + mixed Gaussian and plane waves approach. + http://dx.doi.org/10.1016/j.cpc.2004.12.014 + + + Frigo, M; Johnson, SG. + PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). + The design and implementation of FFTW3. + http://dx.doi.org/10.1109/JPROC.2004.840301 + + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003). + An efficient orbital transformation method for electronic structure + calculations. + http://dx.doi.org/10.1063/1.1543154 + + + Hartwigsen, C; Goedecker, S; Hutter, J. + PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). + Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. + http://dx.doi.org/10.1103/PhysRevB.58.3641 + + + Dudarev, SL; Botton, GA; Savrasov, SY; Humphreys, CJ; Sutton, AP. + PHYSICAL REVIEW B, 57 (3), 1505-1509 (1998). + Electron-energy-loss spectra and the structural stability of + nickel oxide: An LSDA+U study. + http://dx.doi.org/10.1103/PhysRevB.57.1505 + + + Lippert, G; Hutter, J; Parrinello, M. + MOLECULAR PHYSICS, 92 (3), 477-487 (1997). + A hybrid Gaussian and plane wave density functional scheme. + http://dx.doi.org/10.1080/002689797170220 + + + Dudarev, SL; Manh, DN; Sutton, AP. + PHILOSOPHICAL MAGAZINE B, 75 (5), 613-628 (1997). + Effect of Mott-Hubbard correlations on the electronic + structure and structural stability of uranium dioxide. + http://dx.doi.org/10.1080/13642819708202343 + + + Perdew, JP; Burke, K; Ernzerhof, M. + PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). + Generalized gradient approximation made simple. + http://dx.doi.org/10.1103/PhysRevLett.77.3865 + + + Goedecker, S; Teter, M; Hutter, J. + PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). + Separable dual-space Gaussian pseudopotentials. + http://dx.doi.org/10.1103/PhysRevB.54.1703 + + + ------------------------------------------------------------------------------- + - - + - T I M I N G - + - - + ------------------------------------------------------------------------------- + SUBROUTINE CALLS ASD SELF TIME TOTAL TIME + MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM + CP2K 1 1.0 0.006 0.019 9.191 9.198 + qs_forces 1 2.0 0.000 0.000 8.755 8.755 + rebuild_ks_matrix 2 5.5 0.000 0.000 4.942 4.943 + qs_ks_build_kohn_sham_matrix 2 6.5 0.000 0.000 4.942 4.942 + sum_up_and_integrate 2 7.5 0.000 0.000 4.392 4.784 + integrate_v_rspace 4 8.5 3.939 4.722 4.391 4.784 + qs_energies 1 3.0 0.000 0.000 4.781 4.781 + qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 3.376 3.376 + scf_env_do_scf 1 4.0 0.000 0.000 3.103 3.103 + qs_rho_update_rho 2 6.0 0.000 0.000 2.660 2.660 + calculate_rho_elec 4 7.0 2.168 2.582 2.660 2.660 + init_scf_loop 1 5.0 0.000 0.000 1.668 1.668 + qs_ks_update_qs_env 2 6.0 0.000 0.000 1.567 1.567 + scf_env_do_scf_inner_loop 1 5.0 0.000 0.000 1.420 1.432 + init_scf_run 1 4.0 0.000 0.000 1.391 1.391 + scf_env_initial_rho_setup 1 5.0 0.000 0.000 1.391 1.391 + mp_sum_d 925 6.6 0.497 0.965 0.497 0.965 + rs_pw_transfer 37 9.5 0.000 0.000 0.556 0.939 + mp_waitall_1 8295 12.8 0.516 0.910 0.516 0.910 + pw_transfer 71 9.6 0.002 0.003 0.517 0.900 + fft_wrap_pw1pw2 67 10.7 0.000 0.000 0.514 0.897 + fft_wrap_pw1pw2_200 43 11.6 0.008 0.010 0.506 0.889 + fft3d_ps 67 12.7 0.050 0.060 0.490 0.874 + rs_pw_transfer_RS2PW_200 6 9.5 0.018 0.021 0.481 0.863 + density_rs2pw 4 8.0 0.000 0.000 0.477 0.856 + potential_pw2rs 4 9.5 0.000 0.000 0.452 0.832 + mp_alltoall_z22v 67 14.7 0.430 0.816 0.430 0.816 + yz_to_x 25 13.4 0.003 0.004 0.422 0.808 + plus_u 3 6.0 0.000 0.000 0.400 0.778 + mulliken 3 7.0 0.000 0.001 0.399 0.778 + build_core_hamiltonian_matrix_ 1 3.0 0.000 0.000 0.524 0.597 + build_core_ppnl_forces 1 4.0 0.298 0.333 0.298 0.333 + qs_init_subsys 1 2.0 0.001 0.002 0.295 0.296 + qs_energies_init_hamiltonians 1 4.0 0.000 0.000 0.212 0.212 + calculate_ecore_overlap 2 4.0 0.000 0.000 0.074 0.193 + ------------------------------------------------------------------------------- + + The number of warnings for this run is : 5 + + ------------------------------------------------------------------------------- + **** **** ****** ** PROGRAM ENDED AT 2020-08-14 06:10:02.425 + ***** ** *** *** ** PROGRAM RAN ON c026.hpc.xmu + ** **** ****** PROGRAM RAN BY ch2_101 + ***** ** ** ** ** PROGRAM PROCESS ID 19586 + **** ** ******* ** PROGRAM STOPPED IN /data/ch2_101/ybzhuang/project02/prin + t_stress/small_system diff --git a/tests/cp2k/cp2k_duplicate_header/deepmd/set.000/box.npy b/tests/cp2k/cp2k_duplicate_header/deepmd/set.000/box.npy new file mode 100644 index 000000000..0a3b8a932 Binary files /dev/null and b/tests/cp2k/cp2k_duplicate_header/deepmd/set.000/box.npy differ diff --git a/tests/cp2k/cp2k_duplicate_header/deepmd/set.000/coord.npy b/tests/cp2k/cp2k_duplicate_header/deepmd/set.000/coord.npy new file mode 100644 index 000000000..cebfc4725 Binary files /dev/null and b/tests/cp2k/cp2k_duplicate_header/deepmd/set.000/coord.npy differ diff --git a/tests/cp2k/cp2k_duplicate_header/deepmd/set.000/energy.npy b/tests/cp2k/cp2k_duplicate_header/deepmd/set.000/energy.npy new file mode 100644 index 000000000..2760be3ad Binary files /dev/null and b/tests/cp2k/cp2k_duplicate_header/deepmd/set.000/energy.npy differ diff --git a/tests/cp2k/cp2k_duplicate_header/deepmd/set.000/force.npy b/tests/cp2k/cp2k_duplicate_header/deepmd/set.000/force.npy new file mode 100644 index 000000000..485ef6eb8 Binary files /dev/null and b/tests/cp2k/cp2k_duplicate_header/deepmd/set.000/force.npy differ diff --git a/tests/cp2k/cp2k_duplicate_header/deepmd/set.000/virial.npy b/tests/cp2k/cp2k_duplicate_header/deepmd/set.000/virial.npy new file mode 100644 index 000000000..65ef8d815 Binary files /dev/null and b/tests/cp2k/cp2k_duplicate_header/deepmd/set.000/virial.npy differ diff --git a/tests/cp2k/cp2k_duplicate_header/deepmd/type.raw b/tests/cp2k/cp2k_duplicate_header/deepmd/type.raw new file mode 100644 index 000000000..d4ac33f5b --- /dev/null +++ b/tests/cp2k/cp2k_duplicate_header/deepmd/type.raw @@ -0,0 +1,30 @@ +0 +1 +0 +1 +0 +1 +0 +1 +0 +1 +0 +1 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 diff --git a/tests/cp2k/cp2k_duplicate_header/deepmd/type_map.raw b/tests/cp2k/cp2k_duplicate_header/deepmd/type_map.raw new file mode 100644 index 000000000..c4f35761f --- /dev/null +++ b/tests/cp2k/cp2k_duplicate_header/deepmd/type_map.raw @@ -0,0 +1,3 @@ +Fe1 +Fe2 +O diff --git a/tests/cp2k/cp2k_element_replace/cp2k_output_element_replace b/tests/cp2k/cp2k_element_replace/cp2k_output_element_replace new file mode 100644 index 000000000..36e334b56 --- /dev/null +++ b/tests/cp2k/cp2k_element_replace/cp2k_output_element_replace @@ -0,0 +1,4541 @@ + DBCSR| CPU Multiplication driver XSMM + DBCSR| Multrec recursion limit 512 + DBCSR| Multiplication stack size 1000 + DBCSR| Maximum elements for images UNLIMITED + DBCSR| Multiplicative factor virtual images 1 + DBCSR| Use multiplication densification T + DBCSR| Multiplication size stacks 3 + DBCSR| Number of 3D layers SINGLE + DBCSR| Use MPI memory allocation T + DBCSR| Use RMA algorithm F + DBCSR| Use Communication thread T + DBCSR| Communication thread load 87 + + + **** **** ****** ** PROGRAM STARTED AT 2021-12-05 00:21:56.280 + ***** ** *** *** ** PROGRAM STARTED ON c51-014 + ** **** ****** PROGRAM STARTED BY jyhu + ***** ** ** ** ** PROGRAM PROCESS ID 20384 + **** ** ******* ** PROGRAM STARTED IN /data/jyhu/1-CP2K/1-cubic-CoO/1-cut-1 + 00/6-Deep/4-DPGEN/workdirs/fp/66e8976 + d-1e32-4b23-885c-d110dacd7d17/task.00 + 0.000025 + + CP2K| version string: CP2K version 7.1 + CP2K| source code revision number: git:e635599 + CP2K| cp2kflags: libint fftw3 libxc elpa parallel mpi3 scalapack xsmm spglib + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at Mon Mar 8 20:53:19 CST 2021 + CP2K| Program compiled on mgt01 + CP2K| Program compiled for local + CP2K| Data directory path /data/jyhu/basis/ + CP2K| Input file name input.inp + + GLOBAL| Force Environment number 1 + GLOBAL| Basis set file name BASIS_MOLOPT + GLOBAL| Potential file name GTH_POTENTIALS + GLOBAL| MM Potential file name MM_POTENTIAL + GLOBAL| Coordinate file name __STD_INPUT__ + GLOBAL| Method name CP2K + GLOBAL| Project name DPGEN + GLOBAL| Preferred FFT library FFTW3 + GLOBAL| Preferred diagonalization lib. ELPA + GLOBAL| Run type ENERGY_FORCE + GLOBAL| All-to-all communication in single precision F + GLOBAL| FFTs using library dependent lengths F + GLOBAL| Global print level MEDIUM + GLOBAL| MPI I/O enabled T + GLOBAL| Total number of message passing processes 72 + GLOBAL| Number of threads for this process 1 + GLOBAL| This output is from process 0 + GLOBAL| CPU model name Intel(R) Xeon(R) CPU E5-2680 v3 @ 2.50GHz + GLOBAL| CPUID 1002 + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 65549312 65549308 65549312 65549310 + MEMORY| MemFree 62226108 62010736 62226108 62092349 + MEMORY| Buffers 0 0 2112 1408 + MEMORY| Cached 112396 111852 243136 198316 + MEMORY| Slab 186060 186060 191732 189114 + MEMORY| SReclaimable 39872 39872 46288 44080 + MEMORY| MemLikelyFree 62378376 62298736 62378376 62336154 + + + *** Fundamental physical constants (SI units) *** + + *** Literature: B. J. Mohr and B. N. Taylor, + *** CODATA recommended values of the fundamental physical + *** constants: 2006, Web Version 5.1 + *** http://physics.nist.gov/constants + + Speed of light in vacuum [m/s] 2.99792458000000E+08 + Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 + Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 + Planck constant (h) [J*s] 6.62606896000000E-34 + Planck constant (h-bar) [J*s] 1.05457162825177E-34 + Elementary charge [C] 1.60217648700000E-19 + Electron mass [kg] 9.10938215000000E-31 + Electron g factor [ ] -2.00231930436220E+00 + Proton mass [kg] 1.67262163700000E-27 + Fine-structure constant 7.29735253760000E-03 + Rydberg constant [1/m] 1.09737315685270E+07 + Avogadro constant [1/mol] 6.02214179000000E+23 + Boltzmann constant [J/K] 1.38065040000000E-23 + Atomic mass unit [kg] 1.66053878200000E-27 + Bohr radius [m] 5.29177208590000E-11 + + *** Conversion factors *** + + [u] -> [a.u.] 1.82288848426455E+03 + [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 + [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 + [a.u.] -> [s] 2.41888432650478E-17 + [a.u.] -> [fs] 2.41888432650478E-02 + [a.u.] -> [J] 4.35974393937059E-18 + [a.u.] -> [N] 8.23872205491840E-08 + [a.u.] -> [K] 3.15774647902944E+05 + [a.u.] -> [kJ/mol] 2.62549961709828E+03 + [a.u.] -> [kcal/mol] 6.27509468713739E+02 + [a.u.] -> [Pa] 2.94210107994716E+13 + [a.u.] -> [bar] 2.94210107994716E+08 + [a.u.] -> [atm] 2.90362800883016E+08 + [a.u.] -> [eV] 2.72113838565563E+01 + [a.u.] -> [Hz] 6.57968392072181E+15 + [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 + [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 + + + CELL_TOP| Volume [angstrom^3]: 5611.816 + CELL_TOP| Vector a [angstrom 12.068 0.000 0.000 |a| = 12.068 + CELL_TOP| Vector b [angstrom 0.000 12.068 0.000 |b| = 12.068 + CELL_TOP| Vector c [angstrom 0.000 0.000 38.533 |c| = 38.533 + CELL_TOP| Angle (b,c), alpha [degree]: 90.000 + CELL_TOP| Angle (a,c), beta [degree]: 90.000 + CELL_TOP| Angle (a,b), gamma [degree]: 90.000 + CELL_TOP| Numerically orthorhombic: YES + + GENERATE| Preliminary Number of Bonds generated: 0 + GENERATE| Achieved consistency in connectivity generation. + + CELL| Volume [angstrom^3]: 5611.816 + CELL| Vector a [angstrom]: 12.068 0.000 0.000 |a| = 12.068 + CELL| Vector b [angstrom]: 0.000 12.068 0.000 |b| = 12.068 + CELL| Vector c [angstrom]: 0.000 0.000 38.533 |c| = 38.533 + CELL| Angle (b,c), alpha [degree]: 90.000 + CELL| Angle (a,c), beta [degree]: 90.000 + CELL| Angle (a,b), gamma [degree]: 90.000 + CELL| Numerically orthorhombic: YES + + CELL_REF| Volume [angstrom^3]: 5611.816 + CELL_REF| Vector a [angstrom 12.068 0.000 0.000 |a| = 12.068 + CELL_REF| Vector b [angstrom 0.000 12.068 0.000 |b| = 12.068 + CELL_REF| Vector c [angstrom 0.000 0.000 38.533 |c| = 38.533 + CELL_REF| Angle (b,c), alpha [degree]: 90.000 + CELL_REF| Angle (a,c), beta [degree]: 90.000 + CELL_REF| Angle (a,b), gamma [degree]: 90.000 + CELL_REF| Numerically orthorhombic: YES + + ******************************************************************************* + ******************************************************************************* + ** ** + ** ##### ## ## ** + ** ## ## ## ## ## ** + ** ## ## ## ###### ** + ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** + ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** + ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** + ** ## ### ## ## ## ## ## ## ## ## ## ## ** + ** ####### ##### ## ##### ## ## #### ## ##### ## ** + ** ## ## ** + ** ** + ** ... make the atoms dance ** + ** ** + ** Copyright (C) by CP2K developers group (2000 - 2019) ** + ** ** + ******************************************************************************* + + DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS + DFT| Multiplicity 1 + DFT| Number of spin states 2 + DFT| Charge 0 + DFT| Self-interaction correction (SIC) NO + DFT| Cutoffs: density 1.000000E-10 + DFT| gradient 1.000000E-10 + DFT| tau 1.000000E-10 + DFT| cutoff_smoothing_range 0.000000E+00 + DFT| XC density smoothing NONE + DFT| XC derivatives PW + + DFT+U| Method MULLIKEN_CHARGES + DFT+U| Check atomic kind information for details + FUNCTIONAL| ROUTINE=NEW + FUNCTIONAL| PBE: + FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, + FUNCTIONAL| pp. 3865-3868, (1996){spin polarized} + vdW POTENTIAL| Pair Potential + vdW POTENTIAL| DFT-D3 (Version 3.1) + vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010) + vdW POTENTIAL| Zero Damping + vdW POTENTIAL| Cutoff Radius [Bohr]: 20.00 + vdW POTENTIAL| s6 Scaling Factor: 1.0000 + vdW POTENTIAL| sr6 Scaling Factor: 1.2170 + vdW POTENTIAL| s8 Scaling Factor: 0.7220 + vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05 + + QS| Method: GPW + QS| Density plane wave grid type NON-SPHERICAL FULLSPACE + QS| Number of grid levels: 4 + QS| Density cutoff [a.u.]: 600.0 + QS| Multi grid cutoff [a.u.]: 1) grid level 600.0 + QS| 2) grid level 200.0 + QS| 3) grid level 66.7 + QS| 4) grid level 22.2 + QS| Grid level progression factor: 3.0 + QS| Relative density cutoff [a.u.]: 30.0 + QS| Consistent realspace mapping and integration + QS| Interaction thresholds: eps_pgf_orb: 3.2E-07 + QS| eps_filter_matrix: 0.0E+00 + QS| eps_core_charge: 1.0E-15 + QS| eps_rho_gspace: 1.0E-13 + QS| eps_rho_rspace: 1.0E-13 + QS| eps_gvg_rspace: 3.2E-07 + QS| eps_ppl: 1.0E-02 + QS| eps_ppnl: 3.2E-09 + + + ATOMIC KIND INFORMATION + + 1. Atomic kind: Al Number of atoms: 40 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 8 + Number of primitive Cartesian functions: 6 + Number of Cartesian basis functions: 31 + Number of spherical basis functions: 26 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 8.365268 1.064825 + 4.376458 0.104866 + 1.999998 -0.862858 + 0.834300 -0.262031 + 0.307482 -0.018089 + 0.095840 -0.010281 + + 1 2 3s 8.365268 0.314661 + 4.376458 0.067973 + 1.999998 -0.381507 + 0.834300 -0.269316 + 0.307482 0.083179 + 0.095840 0.115036 + + 1 3 4s 8.365268 -0.139380 + 4.376458 0.299832 + 1.999998 0.115427 + 0.834300 0.879401 + 0.307482 -0.824138 + 0.095840 0.204433 + + 1 4 3px 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + 1 4 3py 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + 1 4 3pz 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + + 1 5 4px 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + 1 5 4py 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + 1 5 4pz 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + + 1 6 4dx2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + 1 6 4dxy 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dxz 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dy2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + 1 6 4dyz 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dz2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + + 1 7 5dx2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + 1 7 5dxy 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dxz 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dy2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + 1 7 5dyz 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dz2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + + 1 8 5fx3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + 1 8 5fx2y 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fx2z 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fxy2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fxyz 8.365268 -2.354856 + 4.376458 -3.073258 + 1.999998 -2.005739 + 0.834300 -1.947383 + 0.307482 -0.255547 + 0.095840 0.011745 + 1 8 5fxz2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fy3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + 1 8 5fy2z 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fyz2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fz3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + + GTH Potential information for GTH-PBE-q17 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 3.967467 + Electronic configuration (s p d ...): 4 6 7 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.355000 4.828197 0.368143 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.276801 -0.584496 9.286293 + 9.286293 -11.988552 + 1 0.268158 -6.851953 5.680133 + 5.680133 -6.720824 + 2 0.222584 -12.333150 + + A DFT+U correction is applied to atoms of this atomic kind: + Angular quantum momentum number L: 2 + U(eff) = (U - J) value in [eV]: 3.600 + + 2. Atomic kind: Co Number of atoms: 40 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 8 + Number of primitive Cartesian functions: 6 + Number of Cartesian basis functions: 31 + Number of spherical basis functions: 26 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 8.365268 1.064825 + 4.376458 0.104866 + 1.999998 -0.862858 + 0.834300 -0.262031 + 0.307482 -0.018089 + 0.095840 -0.010281 + + 1 2 3s 8.365268 0.314661 + 4.376458 0.067973 + 1.999998 -0.381507 + 0.834300 -0.269316 + 0.307482 0.083179 + 0.095840 0.115036 + + 1 3 4s 8.365268 -0.139380 + 4.376458 0.299832 + 1.999998 0.115427 + 0.834300 0.879401 + 0.307482 -0.824138 + 0.095840 0.204433 + + 1 4 3px 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + 1 4 3py 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + 1 4 3pz 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + + 1 5 4px 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + 1 5 4py 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + 1 5 4pz 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + + 1 6 4dx2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + 1 6 4dxy 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dxz 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dy2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + 1 6 4dyz 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dz2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + + 1 7 5dx2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + 1 7 5dxy 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dxz 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dy2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + 1 7 5dyz 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dz2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + + 1 8 5fx3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + 1 8 5fx2y 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fx2z 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fxy2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fxyz 8.365268 -2.354856 + 4.376458 -3.073258 + 1.999998 -2.005739 + 0.834300 -1.947383 + 0.307482 -0.255547 + 0.095840 0.011745 + 1 8 5fxz2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fy3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + 1 8 5fy2z 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fyz2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fz3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + + GTH Potential information for GTH-PBE-q17 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 3.967467 + Electronic configuration (s p d ...): 4 6 7 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.355000 4.828197 0.368143 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.276801 -0.584496 9.286293 + 9.286293 -11.988552 + 1 0.268158 -6.851953 5.680133 + 5.680133 -6.720824 + 2 0.222584 -12.333150 + + A DFT+U correction is applied to atoms of this atomic kind: + Angular quantum momentum number L: 2 + U(eff) = (U - J) value in [eV]: 3.600 + + 3. Atomic kind: H Number of atoms: 294 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 3 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 5 + Number of spherical basis functions: 5 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 10.068468 -0.133023 + 2.680223 -0.177618 + 0.791502 -0.258419 + 0.239116 -0.107525 + 0.082193 -0.014019 + + 1 2 3s 10.068468 0.344673 + 2.680223 1.819821 + 0.791502 -0.999069 + 0.239116 0.017430 + 0.082193 0.082660 + + 1 3 3px 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + 1 3 3py 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + 1 3 3pz 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + + GTH Potential information for GTH-PBE-q1 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 12.500000 + Electronic configuration (s p d ...): 1 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.200000 -4.178900 0.724463 + + 4. Atomic kind: O Number of atoms: 227 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 5 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 14 + Number of spherical basis functions: 13 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 10.389228 0.396646 + 3.849621 0.208811 + 1.388401 -0.301641 + 0.496955 -0.274061 + 0.162492 -0.033677 + + 1 2 3s 10.389228 0.303673 + 3.849621 0.240943 + 1.388401 -0.313066 + 0.496955 -0.043055 + 0.162492 0.213991 + + 1 3 3px 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + 1 3 3py 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + 1 3 3pz 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + + 1 4 4px 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + 1 4 4py 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + 1 4 4pz 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + + 1 5 4dx2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + 1 5 4dxy 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dxz 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dy2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + 1 5 4dyz 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dz2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + + GTH Potential information for GTH-PBE-q6 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 8.360253 + Electronic configuration (s p d ...): 2 4 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.244554 -16.667215 2.487311 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.220956 18.337458 + 1 0.211332 + + + MOLECULE KIND INFORMATION + + + All atoms are their own molecule, skipping detailed information + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 4 + - Atoms: 601 + - Shell sets: 601 + - Shells: 2657 + - Primitive Cartesian functions: 3085 + - Cartesian basis functions: 7128 + - Spherical basis functions: 6501 + + Maximum angular momentum of- Orbital basis functions: 3 + - Local part of the GTH pseudopotential: 2 + - Non-local part of the GTH pseudopotential: 3 + + + MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom + + Atom Kind Element X Y Z Z(eff) Mass + + 1 1 Co 27 11.331200 0.415674 4.250580 17.00 58.9332 + 2 1 Co 27 9.746460 4.979270 6.410980 17.00 58.9332 + 3 1 Co 27 3.777650 10.963900 6.334090 17.00 58.9332 + 4 1 Co 27 9.799520 7.932370 6.215350 17.00 58.9332 + 5 1 Co 27 3.767400 2.047490 6.277140 17.00 58.9332 + 6 1 Co 27 9.768370 11.072700 6.258490 17.00 58.9332 + 7 1 Co 27 0.805032 2.112450 2.012310 17.00 58.9332 + 8 1 Co 27 9.777900 2.036420 6.219670 17.00 58.9332 + 9 1 Co 27 3.839350 8.029300 6.136190 17.00 58.9332 + 10 1 Co 27 5.232060 6.344300 4.110340 17.00 58.9332 + 11 1 Co 27 5.268950 3.303960 4.063340 17.00 58.9332 + 12 1 Co 27 5.284200 0.434947 4.140370 17.00 58.9332 + 13 1 Co 27 11.192200 6.452810 4.242630 17.00 58.9332 + 14 1 Co 27 11.422900 9.439920 4.148580 17.00 58.9332 + 15 1 Co 27 11.239300 3.407130 4.124120 17.00 58.9332 + 16 1 Co 27 0.808325 11.044500 2.040970 17.00 58.9332 + 17 1 Co 27 6.678910 5.121380 1.944180 17.00 58.9332 + 18 1 Co 27 5.367280 9.610750 4.028750 17.00 58.9332 + 19 1 Co 27 0.766850 7.836050 1.958760 17.00 58.9332 + 20 1 Co 27 6.822660 10.877400 1.829140 17.00 58.9332 + 21 1 Co 27 0.639058 4.861360 2.040920 17.00 58.9332 + 22 1 Co 27 6.724830 8.039220 1.875310 17.00 58.9332 + 23 1 Co 27 3.640670 5.044320 6.331420 17.00 58.9332 + 24 1 Co 27 2.406760 6.753710 8.379450 17.00 58.9332 + 25 1 Co 27 6.921400 2.021880 2.034320 17.00 58.9332 + 26 1 Co 27 2.268500 0.451084 8.441680 17.00 58.9332 + 27 1 Co 27 2.235780 9.551560 38.215400 17.00 58.9332 + 28 1 Co 27 8.318290 3.472750 38.365000 17.00 58.9332 + 29 1 Co 27 2.361600 6.495130 38.333100 17.00 58.9332 + 30 1 Co 27 8.493360 0.455876 38.416700 17.00 58.9332 + 31 1 Co 27 2.284660 0.518070 38.360300 17.00 58.9332 + 32 1 Co 27 8.252810 6.344110 38.284900 17.00 58.9332 + 33 1 Co 27 8.125340 9.463720 8.481880 17.00 58.9332 + 34 1 Co 27 2.258060 3.593110 38.316800 17.00 58.9332 + 35 1 Co 27 8.226440 9.608790 38.430900 17.00 58.9332 + 36 1 Co 27 8.261690 0.574894 8.583630 17.00 58.9332 + 37 1 Co 27 2.232860 3.603490 8.504800 17.00 58.9332 + 38 1 Co 27 8.220690 3.350770 8.536430 17.00 58.9332 + 39 1 Co 27 2.295430 9.537240 8.554320 17.00 58.9332 + 40 1 Co 27 8.072660 6.505470 8.519120 17.00 58.9332 + 41 2 Co 27 6.745130 8.043630 6.435270 17.00 58.9332 + 42 2 Co 27 11.536300 9.527040 8.482270 17.00 58.9332 + 43 2 Co 27 5.290110 3.521310 8.466160 17.00 58.9332 + 44 2 Co 27 5.128350 6.455820 8.468340 17.00 58.9332 + 45 2 Co 27 2.497220 9.376350 4.041640 17.00 58.9332 + 46 2 Co 27 8.111500 3.468190 4.085580 17.00 58.9332 + 47 2 Co 27 2.177110 6.415490 4.078290 17.00 58.9332 + 48 2 Co 27 8.250250 0.338546 4.139640 17.00 58.9332 + 49 2 Co 27 2.276630 0.310247 4.191180 17.00 58.9332 + 50 2 Co 27 8.186230 6.502820 4.203970 17.00 58.9332 + 51 2 Co 27 2.149580 3.478570 4.138120 17.00 58.9332 + 52 2 Co 27 11.471400 0.549872 8.416360 17.00 58.9332 + 53 2 Co 27 8.290670 9.427650 4.109800 17.00 58.9332 + 54 2 Co 27 5.389100 0.414991 8.578960 17.00 58.9332 + 55 2 Co 27 11.482100 6.504660 8.457260 17.00 58.9332 + 56 2 Co 27 11.405700 3.454540 8.512790 17.00 58.9332 + 57 2 Co 27 5.179900 9.554310 8.546070 17.00 58.9332 + 58 2 Co 27 0.893081 11.004200 6.290120 17.00 58.9332 + 59 2 Co 27 6.748380 4.921070 6.359400 17.00 58.9332 + 60 2 Co 27 0.812407 7.965540 6.257660 17.00 58.9332 + 61 2 Co 27 6.754300 1.961530 6.474950 17.00 58.9332 + 62 2 Co 27 6.839550 10.959500 6.401940 17.00 58.9332 + 63 2 Co 27 0.753821 1.930000 6.345260 17.00 58.9332 + 64 2 Co 27 0.700317 4.946540 6.197210 17.00 58.9332 + 65 2 Co 27 11.185600 9.667940 38.329800 17.00 58.9332 + 66 2 Co 27 11.406100 3.526620 38.382600 17.00 58.9332 + 67 2 Co 27 9.850930 1.967360 1.907510 17.00 58.9332 + 68 2 Co 27 3.810730 8.042890 2.022490 17.00 58.9332 + 69 2 Co 27 3.671380 2.073120 2.081580 17.00 58.9332 + 70 2 Co 27 9.729020 7.933850 2.129990 17.00 58.9332 + 71 2 Co 27 9.700200 4.883120 2.002470 17.00 58.9332 + 72 2 Co 27 5.237620 6.516880 38.291300 17.00 58.9332 + 73 2 Co 27 3.760600 5.122450 1.996580 17.00 58.9332 + 74 2 Co 27 5.189590 9.460920 38.330300 17.00 58.9332 + 75 2 Co 27 9.867480 11.039700 2.104360 17.00 58.9332 + 76 2 Co 27 11.398000 0.551861 38.246300 17.00 58.9332 + 77 2 Co 27 5.342890 0.243702 38.262000 17.00 58.9332 + 78 2 Co 27 3.872340 11.089200 1.977060 17.00 58.9332 + 79 2 Co 27 5.243110 3.750530 38.221600 17.00 58.9332 + 80 2 Co 27 11.381700 6.370630 38.082600 17.00 58.9332 + 81 3 H 1 0.147150 1.397540 23.695800 1.00 1.0079 + 82 3 H 1 1.182060 3.455090 11.229000 1.00 1.0079 + 83 3 H 1 0.638849 1.835870 22.293900 1.00 1.0079 + 84 3 H 1 1.059710 11.092700 13.429000 1.00 1.0079 + 85 3 H 1 11.853000 1.530010 27.717100 1.00 1.0079 + 86 3 H 1 9.409270 1.515360 22.854600 1.00 1.0079 + 87 3 H 1 1.092210 0.811799 27.377900 1.00 1.0079 + 88 3 H 1 2.846670 6.375690 15.548000 1.00 1.0079 + 89 3 H 1 2.468660 10.277000 15.717800 1.00 1.0079 + 90 3 H 1 8.979270 1.007630 18.675800 1.00 1.0079 + 91 3 H 1 1.748230 8.657760 20.676300 1.00 1.0079 + 92 3 H 1 11.563600 7.269320 10.948100 1.00 1.0079 + 93 3 H 1 6.213150 3.668970 30.015000 1.00 1.0079 + 94 3 H 1 8.081490 5.035920 18.518300 1.00 1.0079 + 95 3 H 1 7.856840 3.192140 29.968100 1.00 1.0079 + 96 3 H 1 5.513680 4.887010 15.947000 1.00 1.0079 + 97 3 H 1 1.463640 2.373650 32.029400 1.00 1.0079 + 98 3 H 1 3.675120 3.640250 18.162600 1.00 1.0079 + 99 3 H 1 9.305990 3.074110 36.073600 1.00 1.0079 + 100 3 H 1 11.001700 6.962770 22.457400 1.00 1.0079 + 101 3 H 1 6.777100 3.291750 26.221200 1.00 1.0079 + 102 3 H 1 5.238230 1.558920 25.218800 1.00 1.0079 + 103 3 H 1 10.166400 8.497810 17.569100 1.00 1.0079 + 104 3 H 1 9.504770 7.116720 17.706700 1.00 1.0079 + 105 3 H 1 3.594790 9.932270 21.544400 1.00 1.0079 + 106 3 H 1 6.878540 5.874610 30.775800 1.00 1.0079 + 107 3 H 1 7.641370 7.569640 24.475700 1.00 1.0079 + 108 3 H 1 5.615360 0.620821 17.220600 1.00 1.0079 + 109 3 H 1 10.899100 3.893950 33.015700 1.00 1.0079 + 110 3 H 1 4.420050 6.285620 35.881800 1.00 1.0079 + 111 3 H 1 1.416990 4.644730 21.313900 1.00 1.0079 + 112 3 H 1 6.647190 2.120620 18.938400 1.00 1.0079 + 113 3 H 1 1.875000 5.269320 17.757800 1.00 1.0079 + 114 3 H 1 0.447179 5.394720 18.429300 1.00 1.0079 + 115 3 H 1 3.871470 2.658000 22.065500 1.00 1.0079 + 116 3 H 1 8.209220 1.890120 32.693400 1.00 1.0079 + 117 3 H 1 -0.041248 11.507200 29.016100 1.00 1.0079 + 118 3 H 1 4.125090 10.060900 24.646700 1.00 1.0079 + 119 3 H 1 1.059590 3.633240 17.211400 1.00 1.0079 + 120 3 H 1 0.508908 11.353000 37.266600 1.00 1.0079 + 121 3 H 1 10.201000 4.556290 19.653800 1.00 1.0079 + 122 3 H 1 3.535990 0.516706 32.430600 1.00 1.0079 + 123 3 H 1 2.508180 2.009550 14.163900 1.00 1.0079 + 124 3 H 1 11.123000 3.379930 23.593000 1.00 1.0079 + 125 3 H 1 8.685430 10.989600 27.660600 1.00 1.0079 + 126 3 H 1 4.627900 2.413260 28.179400 1.00 1.0079 + 127 3 H 1 2.042940 0.357328 15.199700 1.00 1.0079 + 128 3 H 1 9.774930 9.252630 10.668400 1.00 1.0079 + 129 3 H 1 4.428100 6.060630 26.881700 1.00 1.0079 + 130 3 H 1 8.764640 6.178760 26.997000 1.00 1.0079 + 131 3 H 1 4.937590 6.048410 21.520000 1.00 1.0079 + 132 3 H 1 2.449370 9.523560 30.980800 1.00 1.0079 + 133 3 H 1 10.805100 11.989800 32.437400 1.00 1.0079 + 134 3 H 1 10.596900 0.722578 30.574100 1.00 1.0079 + 135 3 H 1 2.161860 10.516000 32.844300 1.00 1.0079 + 136 3 H 1 11.710500 9.479430 11.143600 1.00 1.0079 + 137 3 H 1 8.762200 8.466580 21.418900 1.00 1.0079 + 138 3 H 1 5.427980 9.986320 19.530600 1.00 1.0079 + 139 3 H 1 5.266480 10.454600 10.857400 1.00 1.0079 + 140 3 H 1 5.254710 11.400100 18.887400 1.00 1.0079 + 141 3 H 1 1.582180 3.473480 34.267100 1.00 1.0079 + 142 3 H 1 0.718093 10.278900 29.727100 1.00 1.0079 + 143 3 H 1 9.409120 4.214590 26.050400 1.00 1.0079 + 144 3 H 1 0.201361 5.044790 23.389300 1.00 1.0079 + 145 3 H 1 10.284600 10.407000 22.842100 1.00 1.0079 + 146 3 H 1 8.179460 2.322320 10.995600 1.00 1.0079 + 147 3 H 1 0.595137 11.656900 22.573000 1.00 1.0079 + 148 3 H 1 8.300630 2.045770 34.369000 1.00 1.0079 + 149 3 H 1 11.246100 8.366260 26.290900 1.00 1.0079 + 150 3 H 1 8.048970 10.953800 26.416200 1.00 1.0079 + 151 3 H 1 6.258960 5.303030 19.755400 1.00 1.0079 + 152 3 H 1 3.110620 9.300090 18.114600 1.00 1.0079 + 153 3 H 1 10.188200 9.416670 35.597600 1.00 1.0079 + 154 3 H 1 1.764030 5.950240 14.517100 1.00 1.0079 + 155 3 H 1 7.321730 6.312830 16.435800 1.00 1.0079 + 156 3 H 1 9.877840 10.311300 13.056300 1.00 1.0079 + 157 3 H 1 10.807000 4.843230 26.242100 1.00 1.0079 + 158 3 H 1 9.838780 8.567550 19.710500 1.00 1.0079 + 159 3 H 1 7.343130 7.716840 21.900100 1.00 1.0079 + 160 3 H 1 7.877840 7.768320 26.001900 1.00 1.0079 + 161 3 H 1 2.092750 6.255090 24.265500 1.00 1.0079 + 162 3 H 1 8.289570 5.754770 22.639700 1.00 1.0079 + 163 3 H 1 8.571510 5.264320 24.012800 1.00 1.0079 + 164 3 H 1 8.777880 9.283690 28.885000 1.00 1.0079 + 165 3 H 1 2.215080 1.622180 31.030500 1.00 1.0079 + 166 3 H 1 5.367440 11.118500 21.644700 1.00 1.0079 + 167 3 H 1 10.812000 3.131400 16.958400 1.00 1.0079 + 168 3 H 1 4.916310 6.798440 32.112900 1.00 1.0079 + 169 3 H 1 10.395600 7.083040 34.221000 1.00 1.0079 + 170 3 H 1 6.758950 3.076830 17.692900 1.00 1.0079 + 171 3 H 1 4.855520 0.220521 22.738900 1.00 1.0079 + 172 3 H 1 11.987600 11.982900 25.545700 1.00 1.0079 + 173 3 H 1 10.146200 8.655760 31.899600 1.00 1.0079 + 174 3 H 1 1.525320 6.207310 30.800100 1.00 1.0079 + 175 3 H 1 6.332790 11.803900 35.885500 1.00 1.0079 + 176 3 H 1 4.201790 9.621030 31.845700 1.00 1.0079 + 177 3 H 1 5.793700 0.996164 14.018500 1.00 1.0079 + 178 3 H 1 5.955670 9.862800 33.219600 1.00 1.0079 + 179 3 H 1 7.980730 4.770020 16.304800 1.00 1.0079 + 180 3 H 1 4.205150 8.281410 18.247200 1.00 1.0079 + 181 3 H 1 4.114760 6.325580 22.902600 1.00 1.0079 + 182 3 H 1 0.445566 4.331440 15.165300 1.00 1.0079 + 183 3 H 1 7.929670 8.238610 33.246100 1.00 1.0079 + 184 3 H 1 3.345200 3.843590 35.930500 1.00 1.0079 + 185 3 H 1 6.271820 8.125360 18.643000 1.00 1.0079 + 186 3 H 1 1.175880 2.218470 16.695800 1.00 1.0079 + 187 3 H 1 0.783509 5.886520 26.962200 1.00 1.0079 + 188 3 H 1 0.976298 11.859400 19.011500 1.00 1.0079 + 189 3 H 1 9.025800 3.460550 13.889900 1.00 1.0079 + 190 3 H 1 0.334966 7.335940 22.231000 1.00 1.0079 + 191 3 H 1 3.972270 5.930290 13.402000 1.00 1.0079 + 192 3 H 1 5.012140 7.673390 10.596300 1.00 1.0079 + 193 3 H 1 6.119900 10.448000 15.238600 1.00 1.0079 + 194 3 H 1 7.632750 10.993600 15.151800 1.00 1.0079 + 195 3 H 1 1.285020 7.313010 20.333500 1.00 1.0079 + 196 3 H 1 9.368650 3.526570 33.189000 1.00 1.0079 + 197 3 H 1 8.067840 9.379280 11.127800 1.00 1.0079 + 198 3 H 1 0.952231 8.946300 31.020200 1.00 1.0079 + 199 3 H 1 11.015000 4.409590 13.638800 1.00 1.0079 + 200 3 H 1 10.012300 5.128840 12.746200 1.00 1.0079 + 201 3 H 1 7.958940 3.981370 19.819700 1.00 1.0079 + 202 3 H 1 0.987899 7.582350 28.390200 1.00 1.0079 + 203 3 H 1 7.947680 11.124800 19.243700 1.00 1.0079 + 204 3 H 1 3.653490 10.683700 33.389200 1.00 1.0079 + 205 3 H 1 4.711150 10.981200 28.631200 1.00 1.0079 + 206 3 H 1 2.726260 5.389790 20.691100 1.00 1.0079 + 207 3 H 1 1.838080 4.492630 33.130400 1.00 1.0079 + 208 3 H 1 1.597970 2.586970 26.442500 1.00 1.0079 + 209 3 H 1 3.789030 2.212990 13.132400 1.00 1.0079 + 210 3 H 1 8.139340 3.844920 11.557000 1.00 1.0079 + 211 3 H 1 2.801920 5.954100 28.754000 1.00 1.0079 + 212 3 H 1 3.110440 4.336070 28.928500 1.00 1.0079 + 213 3 H 1 10.597100 2.025870 21.282900 1.00 1.0079 + 214 3 H 1 11.631200 1.495410 20.165500 1.00 1.0079 + 215 3 H 1 6.460420 1.524930 29.284900 1.00 1.0079 + 216 3 H 1 7.156840 0.227365 28.611500 1.00 1.0079 + 217 3 H 1 9.150420 10.923300 17.044300 1.00 1.0079 + 218 3 H 1 9.688870 11.791400 15.824200 1.00 1.0079 + 219 3 H 1 4.037420 8.518340 26.004800 1.00 1.0079 + 220 3 H 1 5.184880 4.759870 26.820800 1.00 1.0079 + 221 3 H 1 9.908020 4.955360 9.724920 1.00 1.0079 + 222 3 H 1 6.516820 0.578507 25.175600 1.00 1.0079 + 223 3 H 1 10.587600 8.103990 14.810400 1.00 1.0079 + 224 3 H 1 4.966910 6.379410 12.233100 1.00 1.0079 + 225 3 H 1 1.942270 11.083100 27.847800 1.00 1.0079 + 226 3 H 1 5.886410 9.958830 28.400100 1.00 1.0079 + 227 3 H 1 8.906620 0.185621 22.137300 1.00 1.0079 + 228 3 H 1 0.484653 7.621030 17.263500 1.00 1.0079 + 229 3 H 1 2.400270 9.219180 12.510600 1.00 1.0079 + 230 3 H 1 3.921000 4.448240 16.790200 1.00 1.0079 + 231 3 H 1 0.358847 3.260900 29.842700 1.00 1.0079 + 232 3 H 1 2.084820 0.839637 35.612700 1.00 1.0079 + 233 3 H 1 2.521510 7.597250 27.649100 1.00 1.0079 + 234 3 H 1 5.971340 3.804990 10.931300 1.00 1.0079 + 235 3 H 1 1.026150 0.145942 10.674100 1.00 1.0079 + 236 3 H 1 10.775800 9.110310 20.846500 1.00 1.0079 + 237 3 H 1 7.134720 7.830270 32.100800 1.00 1.0079 + 238 3 H 1 2.588920 10.235600 24.943300 1.00 1.0079 + 239 3 H 1 4.382130 9.093490 16.344800 1.00 1.0079 + 240 3 H 1 9.476230 10.649400 18.881600 1.00 1.0079 + 241 3 H 1 2.484690 8.707080 23.964700 1.00 1.0079 + 242 3 H 1 7.212920 6.142910 27.076500 1.00 1.0079 + 243 3 H 1 1.182130 4.422660 26.346300 1.00 1.0079 + 244 3 H 1 1.105630 4.157610 24.077600 1.00 1.0079 + 245 3 H 1 3.003880 3.178780 26.544300 1.00 1.0079 + 246 3 H 1 9.214620 9.274370 23.185200 1.00 1.0079 + 247 3 H 1 6.424090 6.918200 14.669900 1.00 1.0079 + 248 3 H 1 4.527400 0.246264 31.182400 1.00 1.0079 + 249 3 H 1 6.805460 2.756020 21.738300 1.00 1.0079 + 250 3 H 1 2.938490 0.224181 19.467700 1.00 1.0079 + 251 3 H 1 10.375300 8.101720 30.594600 1.00 1.0079 + 252 3 H 1 10.191500 2.632490 24.719400 1.00 1.0079 + 253 3 H 1 0.807699 3.729980 35.988800 1.00 1.0079 + 254 3 H 1 3.025720 5.250910 25.046800 1.00 1.0079 + 255 3 H 1 5.870060 2.886840 23.893300 1.00 1.0079 + 256 3 H 1 7.567470 10.635400 24.315000 1.00 1.0079 + 257 3 H 1 6.162030 11.173500 23.804800 1.00 1.0079 + 258 3 H 1 10.520400 6.101790 29.462000 1.00 1.0079 + 259 3 H 1 7.635330 1.894370 20.755700 1.00 1.0079 + 260 3 H 1 11.095600 9.757390 27.917100 1.00 1.0079 + 261 3 H 1 10.385800 9.926030 26.521200 1.00 1.0079 + 262 3 H 1 5.957740 11.228800 32.473100 1.00 1.0079 + 263 3 H 1 11.527400 0.847196 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5.122230 8.334050 6.00 15.9994 + 567 4 O 8 10.389200 9.311260 27.294700 6.00 15.9994 + 568 4 O 8 0.822506 2.053110 8.525930 6.00 15.9994 + 569 4 O 8 6.602520 7.910240 8.511780 6.00 15.9994 + 570 4 O 8 10.175700 2.207640 27.216400 6.00 15.9994 + 571 4 O 8 3.527950 9.107970 21.055900 6.00 15.9994 + 572 4 O 8 3.811040 1.836820 8.741060 6.00 15.9994 + 573 4 O 8 2.035660 0.101994 10.533900 6.00 15.9994 + 574 4 O 8 7.705570 8.257010 25.118000 6.00 15.9994 + 575 4 O 8 0.942762 5.563950 17.615700 6.00 15.9994 + 576 4 O 8 7.893910 9.039690 28.596700 6.00 15.9994 + 577 4 O 8 7.662580 6.432720 10.646400 6.00 15.9994 + 578 4 O 8 6.180420 2.356910 18.043900 6.00 15.9994 + 579 4 O 8 0.963472 8.197570 20.375100 6.00 15.9994 + 580 4 O 8 0.051062 0.256344 33.587000 6.00 15.9994 + 581 4 O 8 11.193400 9.150080 10.425400 6.00 15.9994 + 582 4 O 8 11.212700 9.553460 14.738200 6.00 15.9994 + 583 4 O 8 7.828460 5.387450 23.439200 6.00 15.9994 + 584 4 O 8 5.083060 3.485900 10.753600 6.00 15.9994 + 585 4 O 8 2.567350 9.326120 13.467900 6.00 15.9994 + 586 4 O 8 5.401390 10.672400 33.100600 6.00 15.9994 + 587 4 O 8 9.406420 8.070200 18.019700 6.00 15.9994 + 588 4 O 8 11.362100 2.919220 10.656500 6.00 15.9994 + 589 4 O 8 7.206980 0.438084 31.744400 6.00 15.9994 + 590 4 O 8 2.243430 7.233080 33.468300 6.00 15.9994 + 591 4 O 8 4.756560 9.501380 15.445300 6.00 15.9994 + 592 4 O 8 0.304939 5.130970 14.560800 6.00 15.9994 + 593 4 O 8 1.314590 1.815390 31.196300 6.00 15.9994 + 594 4 O 8 10.020700 6.664400 30.039500 6.00 15.9994 + 595 4 O 8 3.465030 10.734500 24.950500 6.00 15.9994 + 596 4 O 8 8.315600 2.770260 14.092500 6.00 15.9994 + 597 4 O 8 6.802450 11.194200 24.541500 6.00 15.9994 + 598 4 O 8 4.721290 0.194872 17.032600 6.00 15.9994 + 599 4 O 8 8.778080 0.855536 10.915800 6.00 15.9994 + 600 4 O 8 11.887800 7.866930 25.694500 6.00 15.9994 + 601 4 O 8 8.381930 7.747180 22.028200 6.00 15.9994 + + + + + SCF PARAMETERS Density guess: RESTART + -------------------------------------------------------- + max_scf: 50 + max_scf_history: 0 + max_diis: 4 + -------------------------------------------------------- + eps_scf: 3.00E-07 + eps_scf_history: 0.00E+00 + eps_diis: 1.00E-01 + eps_eigval: 1.00E-05 + -------------------------------------------------------- + level_shift [a.u.]: 0.00 + -------------------------------------------------------- + Outer loop SCF in use + No variables optimised in outer loop + eps_scf 3.00E-07 + max_scf 15 + No outer loop optimization + step_size 5.00E-01 + + PW_GRID| Information for grid number 1 + PW_GRID| Grid distributed over 72 processors + PW_GRID| Real space group dimensions 72 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 600.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -128 127 Points: 256 + PW_GRID| Bounds 2 -128 127 Points: 256 + PW_GRID| Bounds 3 -405 404 Points: 810 + PW_GRID| Volume element (a.u.^3) 0.7134E-03 Volume (a.u.^3) 37870.4121 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 737280.0 737280 737280 + PW_GRID| G-Rays 2880.0 2880 2880 + PW_GRID| Real Space Points 737280.0 829440 622080 + + PW_GRID| Information for grid number 2 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 72 processors + PW_GRID| Real space group dimensions 72 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 200.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -75 74 Points: 150 + PW_GRID| Bounds 2 -75 74 Points: 150 + PW_GRID| Bounds 3 -240 239 Points: 480 + PW_GRID| Volume element (a.u.^3) 0.3507E-02 Volume (a.u.^3) 37870.4121 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 150000.0 155100 146550 + PW_GRID| G-Rays 1000.0 1034 977 + PW_GRID| Real Space Points 150000.0 216000 144000 + + PW_GRID| Information for grid number 3 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 72 processors + PW_GRID| Real space group dimensions 72 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 66.7 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -45 44 Points: 90 + PW_GRID| Bounds 2 -45 44 Points: 90 + PW_GRID| Bounds 3 -135 134 Points: 270 + PW_GRID| Volume element (a.u.^3) 0.1732E-01 Volume (a.u.^3) 37870.4121 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 30375.0 30780 29970 + PW_GRID| G-Rays 337.5 342 333 + PW_GRID| Real Space Points 30375.0 48600 24300 + + PW_GRID| Information for grid number 4 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 72 processors + PW_GRID| Real space group dimensions 6 12 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 22.2 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -27 26 Points: 54 + PW_GRID| Bounds 2 -27 26 Points: 54 + PW_GRID| Bounds 3 -80 79 Points: 160 + PW_GRID| Volume element (a.u.^3) 0.8117E-01 Volume (a.u.^3) 37870.4121 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 6480.0 7074 5778 + PW_GRID| G-Rays 120.0 131 107 + PW_GRID| Real Space Points 6480.0 7200 5760 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 1 + RS_GRID| Bounds 1 -128 127 Points: 256 + RS_GRID| Bounds 2 -128 127 Points: 256 + RS_GRID| Bounds 3 -405 404 Points: 810 + RS_GRID| Real space distribution over 4 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 35 + RS_GRID| Real space distribution over 18 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 35 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 134.0 134 134 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 115.0 115 115 + + RS_GRID| Information for grid number 2 + RS_GRID| Bounds 1 -75 74 Points: 150 + RS_GRID| Bounds 2 -75 74 Points: 150 + RS_GRID| Bounds 3 -240 239 Points: 480 + RS_GRID| Real space distribution over 4 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 30 + RS_GRID| Real space distribution over 18 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 30 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 97.5 98 97 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 86.7 87 86 + + RS_GRID| Information for grid number 3 + RS_GRID| Bounds 1 -45 44 Points: 90 + RS_GRID| Bounds 2 -45 44 Points: 90 + RS_GRID| Bounds 3 -135 134 Points: 270 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 4 + RS_GRID| Bounds 1 -27 26 Points: 54 + RS_GRID| Bounds 2 -27 26 Points: 54 + RS_GRID| Bounds 3 -80 79 Points: 160 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + Spin 1 + + Number of electrons: 1508 + Number of occupied orbitals: 1508 + Number of molecular orbitals: 1508 + + Spin 2 + + Number of electrons: 1508 + Number of occupied orbitals: 1508 + Number of molecular orbitals: 1508 + + Number of orbital functions: 6501 + Number of independent orbital functions: 6501 + + Extrapolation method: initial_guess + + *** WARNING in qs_initial_guess.F:280 :: User requested to restart the *** + *** wavefunction from the file named: DPGEN-RESTART.wfn. This file does *** + *** not exist. Please check the existence of the file or change properly *** + *** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues *** + *** using ATOMIC GUESS. *** + + + Atomic guess: The first density matrix is obtained in terms of atomic orbitals + and electronic configurations assigned to each atomic kind + + Guess for atomic kind: Al + + Electronic structure + Total number of core electrons 10.00 + Total number of valence electrons 15.00 + Total number of electrons 25.00 + Multiplicity quartet + Alpha Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 5.00 + Beta Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 2.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 3.04992 -142.792613309736 + 2 9.38670 -141.393967195469 + 3 0.493816 -143.914365551236 + 4 0.902072E-01 -143.922741133468 + 5 0.330034E-01 -143.923385186826 + 6 0.879178E-01 -143.922868243184 + 7 0.635733E-01 -143.923519213986 + 8 0.696867E-01 -143.923481182864 + 9 0.161759 -143.922720130519 + 10 0.686786E-02 -143.923663275205 + 11 0.106180E-01 -143.923658166178 + 12 0.846532E-02 -143.923661997206 + 13 0.903049E-02 -143.923660604258 + 14 0.886428E-02 -143.923660808486 + 15 0.582658E-02 -143.923666909340 + 16 0.380706E-02 -143.923670276375 + 17 0.622896E-02 -143.923671738055 + 18 0.636438E-02 -143.923671691135 + 19 0.656526E-02 -143.923671598138 + 20 0.655799E-02 -143.923671596368 + 21 0.601183E-02 -143.923671841808 + 22 0.125136E-02 -143.923673161270 + 23 0.129934E-02 -143.923673165713 + 24 0.130220E-02 -143.923673164896 + 25 0.130974E-02 -143.923673162226 + 26 0.131719E-02 -143.923673159449 + 27 0.117247E-02 -143.923673208735 + 28 0.100055E-02 -143.923673397633 + 29 0.100449E-02 -143.923673397635 + 30 0.100480E-02 -143.923673397614 + 31 0.100566E-02 -143.923673397550 + 32 0.100716E-02 -143.923673397438 + 33 0.673413E-03 -143.923673417920 + 34 0.205773E-03 -143.923673434453 + 35 0.205780E-03 -143.923673434452 + 36 0.205802E-03 -143.923673434451 + 37 0.205852E-03 -143.923673434448 + 38 0.206136E-03 -143.923673434431 + 39 0.216122E-03 -143.923673439497 + 40 0.158451E-03 -143.923673440264 + 41 0.158465E-03 -143.923673440264 + 42 0.158473E-03 -143.923673440264 + 43 0.158473E-03 -143.923673440264 + 44 0.158081E-03 -143.923673440268 + 45 0.106295E-03 -143.923673440768 + 46 0.324777E-04 -143.923673441180 + 47 0.324758E-04 -143.923673441180 + 48 0.324750E-04 -143.923673441180 + 49 0.324759E-04 -143.923673441180 + 50 0.325435E-04 -143.923673441180 + No convergence within maximum number of iterations + + Energy components [Hartree] Total Energy :: -143.923673441180 + Band Energy :: -34.750628451151 + Kinetic Energy :: 82.204907789871 + Potential Energy :: -226.128581231050 + Virial (-V/T) :: 2.750791738725 + Core Energy :: -243.507792497965 + XC Energy :: -14.037196260316 + Coulomb Energy :: 113.621315317102 + Total Pseudopotential Energy :: -325.740769048200 + Local Pseudopotential Energy :: -294.653926123510 + Nonlocal Pseudopotential Energy :: -31.086842924690 + Confinement :: 0.280687603640 + + Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV] + + 1 alpha 0 1.000 -4.644931 -126.394991 + 1 beta 0 1.000 -4.506275 -122.621982 + + 1 alpha 1 3.000 -3.155520 -85.866070 + 1 beta 1 3.000 -3.021384 -82.216045 + + 1 alpha 2 5.000 -1.043107 -28.384388 + 1 beta 2 2.000 -0.926587 -25.213717 + + + Total Electron Density at R=0: 0.000416 + + Guess for atomic kind: Co + + Electronic structure + Total number of core electrons 10.00 + Total number of valence electrons 15.00 + Total number of electrons 25.00 + Multiplicity quartet + Alpha Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 2.00 + Beta Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 5.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 3.04992 -142.792613309736 + 2 9.38670 -141.393967195469 + 3 0.493816 -143.914365551236 + 4 0.902072E-01 -143.922741133468 + 5 0.330034E-01 -143.923385186826 + 6 0.879178E-01 -143.922868243184 + 7 0.635733E-01 -143.923519213986 + 8 0.696867E-01 -143.923481182864 + 9 0.161759 -143.922720130519 + 10 0.686786E-02 -143.923663275205 + 11 0.106180E-01 -143.923658166178 + 12 0.846532E-02 -143.923661997206 + 13 0.903049E-02 -143.923660604258 + 14 0.886428E-02 -143.923660808486 + 15 0.582658E-02 -143.923666909340 + 16 0.380706E-02 -143.923670276375 + 17 0.622896E-02 -143.923671738055 + 18 0.636438E-02 -143.923671691135 + 19 0.656526E-02 -143.923671598138 + 20 0.655799E-02 -143.923671596368 + 21 0.601183E-02 -143.923671841808 + 22 0.125136E-02 -143.923673161270 + 23 0.129934E-02 -143.923673165713 + 24 0.130220E-02 -143.923673164896 + 25 0.130974E-02 -143.923673162226 + 26 0.131719E-02 -143.923673159449 + 27 0.117247E-02 -143.923673208735 + 28 0.100055E-02 -143.923673397633 + 29 0.100449E-02 -143.923673397635 + 30 0.100480E-02 -143.923673397614 + 31 0.100566E-02 -143.923673397550 + 32 0.100716E-02 -143.923673397438 + 33 0.673413E-03 -143.923673417920 + 34 0.205773E-03 -143.923673434453 + 35 0.205780E-03 -143.923673434452 + 36 0.205802E-03 -143.923673434451 + 37 0.205852E-03 -143.923673434448 + 38 0.206136E-03 -143.923673434431 + 39 0.216122E-03 -143.923673439497 + 40 0.158451E-03 -143.923673440264 + 41 0.158465E-03 -143.923673440264 + 42 0.158473E-03 -143.923673440264 + 43 0.158473E-03 -143.923673440264 + 44 0.158081E-03 -143.923673440268 + 45 0.106295E-03 -143.923673440768 + 46 0.324777E-04 -143.923673441180 + 47 0.324758E-04 -143.923673441180 + 48 0.324750E-04 -143.923673441180 + 49 0.324759E-04 -143.923673441180 + 50 0.325435E-04 -143.923673441180 + No convergence within maximum number of iterations + + Energy components [Hartree] Total Energy :: -143.923673441180 + Band Energy :: -34.750628451151 + Kinetic Energy :: 82.204907789871 + Potential Energy :: -226.128581231050 + Virial (-V/T) :: 2.750791738725 + Core Energy :: -243.507792497965 + XC Energy :: -14.037196260316 + Coulomb Energy :: 113.621315317102 + Total Pseudopotential Energy :: -325.740769048200 + Local Pseudopotential Energy :: -294.653926123510 + Nonlocal Pseudopotential Energy :: -31.086842924690 + Confinement :: 0.280687603640 + + Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV] + + 1 alpha 0 1.000 -4.506275 -122.621982 + 1 beta 0 1.000 -4.644931 -126.394991 + + 1 alpha 1 3.000 -3.021384 -82.216045 + 1 beta 1 3.000 -3.155520 -85.866070 + + 1 alpha 2 2.000 -0.926587 -25.213717 + 1 beta 2 5.000 -1.043107 -28.384388 + + + Total Electron Density at R=0: 0.000416 + + Guess for atomic kind: H + + Electronic structure + Total number of core electrons 0.00 + Total number of valence electrons 1.00 + Total number of electrons 1.00 + Multiplicity not specified + S 1.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.250972E-02 -0.375256815885 + 2 0.570752E-04 -0.375258666164 + 3 0.832405E-09 -0.375258667122 + + Energy components [Hartree] Total Energy :: -0.375258667122 + Band Energy :: -0.076317618391 + Kinetic Energy :: 0.771356566341 + Potential Energy :: -1.146615233463 + Virial (-V/T) :: 1.486491829455 + Core Energy :: -0.456090715790 + XC Energy :: -0.314218627334 + Coulomb Energy :: 0.395050676003 + Total Pseudopotential Energy :: -1.238482237174 + Local Pseudopotential Energy :: -1.238482237174 + Nonlocal Pseudopotential Energy :: 0.000000000000 + Confinement :: 0.110349550431 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 1.000 -0.076318 -2.076708 + + + Total Electron Density at R=0: 0.425022 + + Guess for atomic kind: O + + Electronic structure + Total number of core electrons 2.00 + Total number of valence electrons 6.00 + Total number of electrons 8.00 + Multiplicity not specified + S [ 2.00] 2.00 + P 4.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.702811 -15.577904332270 + 2 0.612408 -15.588447180504 + 3 0.955344E-02 -15.655871208406 + 4 0.223754E-02 -15.655885053552 + 5 0.157183E-02 -15.655885461027 + 6 0.124953E-02 -15.655885607150 + 7 0.312011E-06 -15.655885858066 + + Energy components [Hartree] Total Energy :: -15.655885858066 + Band Energy :: -2.983128125584 + Kinetic Energy :: 11.754765134683 + Potential Energy :: -27.410650992749 + Virial (-V/T) :: 2.331875684345 + Core Energy :: -26.153522949072 + XC Energy :: -3.157392363346 + Coulomb Energy :: 13.655029454351 + Total Pseudopotential Energy :: -37.943026860963 + Local Pseudopotential Energy :: -39.220419683052 + Nonlocal Pseudopotential Energy :: 1.277392822089 + Confinement :: 0.347387772086 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.861522 -23.443215 + + 1 1 4.000 -0.315021 -8.572154 + + + Total Electron Density at R=0: 0.000093 + + Spin 1 + Re-scaling the density matrix to get the right number of electrons for spin 1 + # Electrons Trace(P) Scaling factor + 1508 1428.000 1.056 + + Spin 2 + Re-scaling the density matrix to get the right number of electrons for spin 2 + # Electrons Trace(P) Scaling factor + 1508 1428.000 1.056 + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 13.8 0.02044595 -14866.5490615303 -1.49E+04 + 2 OT LS 0.86E-01 6.6 -15218.9055278766 + 3 OT CG 0.86E-01 12.6 0.00441606 -15217.3352169234 -3.51E+02 + 4 OT LS 0.35E+00 6.6 -15242.1744443398 + 5 OT CG 0.35E+00 12.6 0.00260170 -15295.0837129845 -7.77E+01 + 6 OT LS 0.23E+00 6.7 -15305.8775485453 + 7 OT CG 0.23E+00 12.6 0.00321556 -15309.6843607699 -1.46E+01 + 8 OT LS 0.41E+00 6.6 -15342.8022545680 + 9 OT CG 0.41E+00 12.6 0.00225971 -15351.8384876083 -4.22E+01 + 10 OT LS 0.30E+00 6.6 -15364.6665573317 + 11 OT CG 0.30E+00 12.6 0.00175763 -15367.0805284652 -1.52E+01 + 12 OT LS 0.28E+00 6.6 -15375.6241770779 + 13 OT CG 0.28E+00 12.7 0.00190524 -15375.6236220074 -8.54E+00 + 14 OT LS 0.42E+00 6.6 -15389.2203474043 + 15 OT CG 0.42E+00 12.5 0.00142332 -15390.9575931149 -1.53E+01 + 16 OT LS 0.46E+00 6.6 -15400.2577261562 + 17 OT CG 0.46E+00 12.5 0.00138891 -15400.3289757855 -9.37E+00 + 18 OT LS 0.42E+00 6.6 -15408.2959379604 + 19 OT CG 0.42E+00 12.6 0.00132542 -15408.2893409097 -7.96E+00 + 20 OT LS 0.36E+00 6.6 -15414.3834841306 + 21 OT CG 0.36E+00 12.5 0.00096184 -15414.5996372076 -6.31E+00 + 22 OT LS 0.52E+00 6.6 -15418.8604693968 + 23 OT CG 0.52E+00 12.5 0.00092626 -15419.3584385336 -4.76E+00 + 24 OT LS 0.53E+00 6.6 -15423.8899423433 + 25 OT CG 0.53E+00 12.6 0.00083872 -15423.8958040763 -4.54E+00 + 26 OT LS 0.44E+00 6.6 -15426.7874712039 + 27 OT CG 0.44E+00 12.6 0.00067533 -15426.9307808304 -3.03E+00 + 28 OT LS 0.61E+00 6.6 -15429.4499244916 + 29 OT CG 0.61E+00 12.6 0.00064677 -15429.6713675688 -2.74E+00 + 30 OT LS 0.44E+00 6.6 -15431.1711801646 + 31 OT CG 0.44E+00 12.6 0.00055939 -15431.4490479337 -1.78E+00 + 32 OT LS 0.53E+00 6.6 -15433.0221770033 + 33 OT CG 0.53E+00 12.6 0.00051029 -15433.0715932736 -1.62E+00 + 34 OT LS 0.55E+00 6.6 -15434.4653000886 + 35 OT CG 0.55E+00 12.6 0.00049925 -15434.4664883112 -1.39E+00 + 36 OT LS 0.50E+00 6.6 -15435.6885316047 + 37 OT CG 0.50E+00 12.6 0.00042951 -15435.6968287414 -1.23E+00 + 38 OT LS 0.52E+00 6.6 -15436.6420301142 + 39 OT CG 0.52E+00 12.5 0.00041298 -15436.6430988029 -9.46E-01 + 40 OT LS 0.53E+00 6.6 -15437.5252997261 + 41 OT CG 0.53E+00 12.6 0.00038230 -15437.5253970807 -8.82E-01 + 42 OT LS 0.50E+00 6.6 -15438.2345713752 + 43 OT CG 0.50E+00 12.5 0.00034667 -15438.2374638783 -7.12E-01 + 44 OT LS 0.56E+00 6.6 -15438.8935036039 + 45 OT CG 0.56E+00 12.6 0.00033414 -15438.9031491388 -6.66E-01 + 46 OT LS 0.52E+00 6.6 -15439.4724203532 + 47 OT CG 0.52E+00 12.5 0.00030609 -15439.4760499301 -5.73E-01 + 48 OT LS 0.55E+00 6.6 -15439.9809071905 + 49 OT CG 0.55E+00 12.5 0.00030035 -15439.9820721384 -5.06E-01 + 50 OT LS 0.54E+00 6.6 -15440.4597565146 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -3016.0000000000 0.0000000000 + Core density on regular grids: 3015.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000555310124 + Self energy of the core charge distribution: -28213.04831087432467 + Core Hamiltonian energy: 8016.23794044277838 + Hartree energy: 6857.89806832157774 + Exchange-correlation energy: -2105.41254754502006 + Dispersion energy: -1.66287915795580 + + DFT+U energy: 5.52796674523244 + + Total energy: -15440.45975651461049 + + outer SCF iter = 1 RMS gradient = 0.30E-03 energy = -15440.4597565146 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 22.5 0.00098328 -15440.4599264440 -4.78E-01 + 2 OT LS 0.83E-01 6.4 -15441.2431467011 + 3 OT CG 0.83E-01 12.6 0.00125409 -15441.2439701426 -7.84E-01 + 4 OT LS 0.48E-01 6.6 -15441.5973773472 + 5 OT CG 0.48E-01 12.6 0.00153388 -15441.9744672260 -7.30E-01 + 6 OT LS 0.34E-01 6.6 -15442.6374267436 + 7 OT CG 0.34E-01 12.6 0.00147620 -15442.7554194308 -7.81E-01 + 8 OT LS 0.34E-01 6.6 -15443.4910678107 + 9 OT CG 0.34E-01 12.5 0.00110438 -15443.4910827996 -7.36E-01 + 10 OT LS 0.46E-01 6.6 -15444.0072361570 + 11 OT CG 0.46E-01 12.5 0.00091652 -15444.0414309838 -5.50E-01 + 12 OT LS 0.45E-01 6.6 -15444.4157768213 + 13 OT CG 0.45E-01 12.6 0.00084802 -15444.4157920497 -3.74E-01 + 14 OT LS 0.48E-01 6.6 -15444.7530022145 + 15 OT CG 0.48E-01 12.5 0.00074144 -15444.7540747279 -3.38E-01 + 16 OT LS 0.46E-01 6.6 -15445.0053705850 + 17 OT CG 0.46E-01 12.5 0.00068894 -15445.0055069040 -2.51E-01 + 18 OT LS 0.54E-01 6.6 -15445.2528754160 + 19 OT CG 0.54E-01 12.6 0.00061869 -15445.2577997013 -2.52E-01 + 20 OT LS 0.51E-01 6.6 -15445.4501977018 + 21 OT CG 0.51E-01 12.5 0.00054143 -15445.4506528035 -1.93E-01 + 22 OT LS 0.49E-01 6.6 -15445.5905990106 + 23 OT CG 0.49E-01 12.6 0.00048273 -15445.5909307732 -1.40E-01 + 24 OT LS 0.62E-01 6.6 -15445.7264193682 + 25 OT CG 0.62E-01 12.5 0.00046883 -15445.7329055220 -1.42E-01 + 26 OT LS 0.61E-01 6.6 -15445.8641444814 + 27 OT CG 0.61E-01 12.6 0.00046786 -15445.8641882602 -1.31E-01 + 28 OT LS 0.61E-01 6.6 -15445.9947748882 + 29 OT CG 0.61E-01 12.6 0.00045625 -15445.9947755001 -1.31E-01 + 30 OT LS 0.65E-01 6.6 -15446.1263488867 + 31 OT CG 0.65E-01 12.6 0.00045984 -15446.1267821096 -1.32E-01 + 32 OT LS 0.63E-01 6.6 -15446.2563949755 + 33 OT CG 0.63E-01 12.6 0.00045214 -15446.2565855377 -1.30E-01 + 34 OT LS 0.65E-01 6.6 -15446.3861069272 + 35 OT CG 0.65E-01 12.6 0.00044968 -15446.3861793669 -1.30E-01 + 36 OT LS 0.64E-01 6.6 -15446.5113343995 + 37 OT CG 0.64E-01 12.6 0.00043614 -15446.5114338848 -1.25E-01 + 38 OT LS 0.64E-01 6.6 -15446.6304563858 + 39 OT CG 0.64E-01 12.6 0.00042794 -15446.6304537383 -1.19E-01 + 40 OT LS 0.63E-01 6.5 -15446.7430571722 + 41 OT CG 0.63E-01 12.6 0.00041000 -15446.7431128683 -1.13E-01 + 42 OT LS 0.67E-01 6.6 -15446.8524779918 + 43 OT CG 0.67E-01 12.6 0.00040576 -15446.8527754276 -1.10E-01 + 44 OT LS 0.62E-01 6.6 -15446.9524738256 + 45 OT CG 0.62E-01 12.6 0.00038443 -15446.9530491715 -1.00E-01 + 46 OT LS 0.68E-01 6.6 -15447.0502363663 + 47 OT CG 0.68E-01 12.6 0.00038327 -15447.0507391325 -9.77E-02 + 48 OT LS 0.62E-01 6.6 -15447.1389882331 + 49 OT CG 0.62E-01 12.5 0.00035598 -15447.1398006147 -8.91E-02 + 50 OT LS 0.67E-01 6.6 -15447.2220138667 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -3016.0000000000 0.0000000000 + Core density on regular grids: 3015.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000555310124 + Self energy of the core charge distribution: -28213.04831087432467 + Core Hamiltonian energy: 8014.22281243557791 + Hartree energy: 6860.19471898963639 + Exchange-correlation energy: -2108.84296902619462 + Dispersion energy: -1.66287915795580 + + DFT+U energy: 1.91460821350667 + + Total energy: -15447.22201386665074 + + outer SCF iter = 2 RMS gradient = 0.36E-03 energy = -15447.2220138667 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 22.4 0.00035481 -15447.2223334411 -8.25E-02 + 2 OT LS 0.48E-01 6.3 -15447.2549196792 + 3 OT CG 0.48E-01 12.3 0.00036147 -15447.2813998287 -5.91E-02 + 4 OT LS 0.11E+00 6.5 -15447.3780618255 + 5 OT CG 0.11E+00 12.5 0.00062860 -15447.4256894614 -1.44E-01 + 6 OT LS 0.43E-01 6.6 -15447.1623422346 + 7 OT CG 0.43E-01 12.6 0.00049769 -15447.5947810162 -1.69E-01 + 8 OT LS 0.49E-01 6.6 -15447.7132255480 + 9 OT CG 0.49E-01 12.6 0.00041001 -15447.7148588056 -1.20E-01 + 10 OT LS 0.43E-01 6.6 -15447.7847207505 + 11 OT CG 0.43E-01 12.6 0.00031278 -15447.7860655926 -7.12E-02 + 12 OT LS 0.52E-01 6.6 -15447.8342908913 + 13 OT CG 0.52E-01 12.6 0.00028695 -15447.8355615246 -4.95E-02 + 14 OT LS 0.55E-01 6.6 -15447.8797528650 + 15 OT CG 0.55E-01 12.6 0.00029107 -15447.8799149499 -4.44E-02 + 16 OT LS 0.60E-01 6.6 -15447.9293055922 + 17 OT CG 0.60E-01 12.5 0.00028340 -15447.9295983482 -4.97E-02 + 18 OT LS 0.60E-01 6.6 -15447.9761831748 + 19 OT CG 0.60E-01 12.6 0.00027109 -15447.9761884072 -4.66E-02 + 20 OT LS 0.56E-01 6.6 -15448.0158659303 + 21 OT CG 0.56E-01 12.5 0.00023334 -15448.0160703117 -3.99E-02 + 22 OT LS 0.53E-01 6.6 -15448.0443213164 + 23 OT CG 0.53E-01 12.6 0.00021718 -15448.0443809279 -2.83E-02 + 24 OT LS 0.56E-01 6.6 -15448.0702133137 + 25 OT CG 0.56E-01 12.5 0.00020603 -15448.0702827917 -2.59E-02 + 26 OT LS 0.61E-01 6.6 -15448.0955226735 + 27 OT CG 0.61E-01 12.6 0.00019719 -15448.0956945323 -2.54E-02 + 28 OT LS 0.71E-01 6.6 -15448.1220994147 + 29 OT CG 0.71E-01 12.5 0.00019385 -15448.1225659762 -2.69E-02 + 30 OT LS 0.68E-01 6.6 -15448.1474557548 + 31 OT CG 0.68E-01 12.6 0.00018240 -15448.1475046765 -2.49E-02 + 32 OT LS 0.71E-01 6.6 -15448.1704690338 + 33 OT CG 0.71E-01 12.6 0.00017279 -15448.1704904245 -2.30E-02 + 34 OT LS 0.68E-01 6.6 -15448.1901813169 + 35 OT CG 0.68E-01 12.6 0.00015816 -15448.1902335620 -1.97E-02 + 36 OT LS 0.69E-01 6.7 -15448.2070109146 + 37 OT CG 0.69E-01 12.5 0.00015279 -15448.2070104596 -1.68E-02 + 38 OT LS 0.67E-01 6.6 -15448.2222010953 + 39 OT CG 0.67E-01 12.5 0.00013932 -15448.2222218544 -1.52E-02 + 40 OT LS 0.67E-01 6.6 -15448.2349354282 + 41 OT CG 0.67E-01 12.5 0.00012985 -15448.2349350274 -1.27E-02 + 42 OT LS 0.67E-01 6.6 -15448.2459175100 + 43 OT CG 0.67E-01 12.6 0.00011856 -15448.2459186048 -1.10E-02 + 44 OT LS 0.66E-01 6.6 -15448.2549623163 + 45 OT CG 0.66E-01 12.6 0.00010430 -15448.2549648064 -9.05E-03 + 46 OT LS 0.64E-01 6.6 -15448.2617876307 + 47 OT CG 0.64E-01 12.5 0.00009345 -15448.2617930212 -6.83E-03 + 48 OT LS 0.71E-01 6.6 -15448.2678220808 + 49 OT CG 0.71E-01 12.5 0.00008968 -15448.2678795327 -6.09E-03 + 50 OT LS 0.64E-01 6.6 -15448.2728170485 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -3016.0000000000 0.0000000000 + Core density on regular grids: 3015.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000555310124 + Self energy of the core charge distribution: -28213.04831087432467 + Core Hamiltonian energy: 8013.52095074936369 + Hartree energy: 6861.35581103652839 + Exchange-correlation energy: -2109.47398849654201 + Dispersion energy: -1.66287915795580 + + DFT+U energy: 1.03559414130082 + + Total energy: -15448.27281704852794 + + outer SCF iter = 3 RMS gradient = 0.90E-04 energy = -15448.2728170485 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 22.3 0.00007074 -15448.2728894399 -5.01E-03 + 2 OT LS 0.53E-01 6.3 -15448.2748673278 + 3 OT CG 0.53E-01 12.3 0.00006404 -15448.2755130856 -2.62E-03 + 4 OT LS 0.16E+00 6.3 -15448.2791012147 + 5 OT CG 0.16E+00 12.3 0.00007448 -15448.2820049648 -6.49E-03 + 6 OT LS 0.63E-01 6.4 -15448.2769625351 + 7 OT CG 0.63E-01 12.4 0.00006091 -15448.2854165124 -3.41E-03 + 8 OT LS 0.63E-01 6.3 -15448.2877122948 + 9 OT CG 0.63E-01 12.3 0.00004363 -15448.2877123478 -2.30E-03 + 10 OT LS 0.61E-01 6.4 -15448.2888545452 + 11 OT CG 0.61E-01 12.3 0.00003110 -15448.2888555506 -1.14E-03 + 12 OT LS 0.52E-01 6.3 -15448.2893348059 + 13 OT CG 0.52E-01 12.4 0.00002072 -15448.2893499553 -4.94E-04 + 14 OT LS 0.63E-01 6.4 -15448.2896061163 + 15 OT CG 0.63E-01 12.3 0.00001577 -15448.2896134544 -2.63E-04 + 16 OT LS 0.67E-01 6.3 -15448.2897758713 + 17 OT CG 0.67E-01 12.3 0.00001347 -15448.2897765557 -1.63E-04 + 18 OT LS 0.71E-01 6.3 -15448.2899019786 + 19 OT CG 0.71E-01 12.4 0.00001134 -15448.2899023337 -1.26E-04 + 20 OT LS 0.72E-01 6.4 -15448.2899925233 + 21 OT CG 0.72E-01 12.3 0.00000979 -15448.2899925382 -9.02E-05 + 22 OT LS 0.65E-01 6.4 -15448.2900528224 + 23 OT CG 0.65E-01 12.4 0.00000812 -15448.2900534762 -6.09E-05 + 24 OT LS 0.61E-01 6.4 -15448.2900925191 + 25 OT CG 0.61E-01 12.4 0.00000601 -15448.2900927019 -3.92E-05 + 26 OT LS 0.64E-01 6.4 -15448.2901154023 + 27 OT CG 0.64E-01 12.4 0.00000468 -15448.2901154682 -2.28E-05 + 28 OT LS 0.72E-01 6.4 -15448.2901306800 + 29 OT CG 0.72E-01 12.4 0.00000407 -15448.2901308442 -1.54E-05 + 30 OT LS 0.74E-01 6.5 -15448.2901428149 + 31 OT CG 0.74E-01 12.5 0.00000355 -15448.2901428251 -1.20E-05 + 32 OT LS 0.74E-01 6.5 -15448.2901520158 + 33 OT CG 0.74E-01 12.4 0.00000305 -15448.2901520165 -9.19E-06 + 34 OT LS 0.65E-01 6.4 -15448.2901578544 + 35 OT CG 0.65E-01 12.4 0.00000245 -15448.2901579680 -5.95E-06 + 36 OT LS 0.63E-01 6.5 -15448.2901617021 + 37 OT CG 0.63E-01 12.4 0.00000201 -15448.2901617054 -3.74E-06 + 38 OT LS 0.73E-01 6.5 -15448.2901645545 + 39 OT CG 0.73E-01 12.4 0.00000182 -15448.2901646025 -2.90E-06 + 40 OT LS 0.70E-01 6.5 -15448.2901668922 + 41 OT CG 0.70E-01 12.4 0.00000158 -15448.2901668950 -2.29E-06 + 42 OT LS 0.61E-01 6.4 -15448.2901683755 + 43 OT CG 0.61E-01 12.4 0.00000118 -15448.2901684076 -1.51E-06 + 44 OT LS 0.71E-01 6.5 -15448.2901693621 + 45 OT CG 0.71E-01 12.4 0.00000101 -15448.2901693784 -9.71E-07 + 46 OT LS 0.71E-01 6.5 -15448.2901700867 + 47 OT CG 0.71E-01 12.4 0.00000086 -15448.2901700868 -7.08E-07 + 48 OT LS 0.66E-01 6.4 -15448.2901705648 + 49 OT CG 0.66E-01 12.4 0.00000068 -15448.2901705675 -4.81E-07 + 50 OT LS 0.69E-01 6.4 -15448.2901708769 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -3016.0000000682 -0.0000000682 + Core density on regular grids: 3015.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000683 + Total charge density g-space grids: -0.0000000683 + + Overlap energy of the core charge distribution: 0.00000555310124 + Self energy of the core charge distribution: -28213.04831087432467 + Core Hamiltonian energy: 8013.75202248365167 + Hartree energy: 6861.16520590158143 + Exchange-correlation energy: -2109.52116898542045 + Dispersion energy: -1.66287915795580 + + DFT+U energy: 1.02495420251335 + + Total energy: -15448.29017087685133 + + outer SCF iter = 4 RMS gradient = 0.68E-06 energy = -15448.2901708769 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 21.9 0.00000058 -15448.2901708773 -3.10E-07 + 2 OT LS 0.40E-01 6.3 -15448.2901708767 + 3 OT CG 0.40E-01 12.2 0.00000040 -15448.2901710117 -1.34E-07 + 4 OT LS 0.79E-01 6.3 -15448.2901711057 + 5 OT CG 0.79E-01 12.2 0.00000038 -15448.2901711363 -1.25E-07 + 6 OT LS 0.75E-01 6.3 -15448.2901712402 + 7 OT CG 0.75E-01 12.2 0.00000034 -15448.2901712405 -1.04E-07 + 8 OT LS 0.70E-01 6.4 -15448.2901713194 + 9 OT CG 0.70E-01 12.2 0.00000030 -15448.2901713198 -7.92E-08 + + *** SCF run converged in 9 steps *** + + + Electronic density on regular grids: -3016.0000000000 0.0000000000 + Core density on regular grids: 3015.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000555310124 + Self energy of the core charge distribution: -28213.04831087432467 + Core Hamiltonian energy: 8013.75028776510771 + Hartree energy: 6861.16661253320490 + Exchange-correlation energy: -2109.52083937991074 + Dispersion energy: -1.66287915795580 + + DFT+U energy: 1.02495224102696 + + Total energy: -15448.29017131975161 + + outer SCF iter = 5 RMS gradient = 0.30E-06 energy = -15448.2901713198 + outer SCF loop converged in 5 iterations or 209 steps + + + Integrated absolute spin density : 219.7957240646 + Ideal and single determinant S**2 : 0.000000 116.514384 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 Co 1 9.424021 6.689799 0.886181 2.734222 + 2 Co 1 9.418438 6.661773 0.919789 2.756665 + 3 Co 1 9.430227 6.700432 0.869341 2.729795 + 4 Co 1 9.427276 6.673608 0.899115 2.753668 + 5 Co 1 9.426049 6.673918 0.900034 2.752131 + 6 Co 1 9.422985 6.666177 0.910838 2.756809 + 7 Co 1 9.439559 6.730234 0.830206 2.709325 + 8 Co 1 9.433971 6.691760 0.874269 2.742211 + 9 Co 1 9.436430 6.698357 0.865213 2.738073 + 10 Co 1 9.432222 6.708353 0.859425 2.723869 + 11 Co 1 9.426010 6.701318 0.872673 2.724692 + 12 Co 1 9.426244 6.696357 0.877399 2.729887 + 13 Co 1 9.441187 6.718423 0.840390 2.722764 + 14 Co 1 9.424084 6.688564 0.887351 2.735520 + 15 Co 1 9.428893 6.698645 0.872462 2.730248 + 16 Co 1 9.430875 6.672055 0.897071 2.758820 + 17 Co 1 9.435419 6.703501 0.861081 2.731918 + 18 Co 1 9.426098 6.702709 0.871193 2.723389 + 19 Co 1 9.432403 6.679274 0.888323 2.753129 + 20 Co 1 9.443945 6.724166 0.831889 2.719779 + 21 Co 1 9.437325 6.709381 0.853294 2.727943 + 22 Co 1 9.438180 6.704903 0.856916 2.733277 + 23 Co 1 9.428507 6.694221 0.877271 2.734286 + 24 Co 1 9.406250 6.656226 0.937525 2.750024 + 25 Co 1 9.421332 6.679062 0.899605 2.742270 + 26 Co 1 9.400036 6.640199 0.959765 2.759837 + 27 Co 1 9.389628 6.629603 0.980769 2.760024 + 28 Co 1 9.408718 6.667141 0.924141 2.741577 + 29 Co 1 9.398661 6.665836 0.935503 2.732826 + 30 Co 1 9.402288 6.663674 0.934038 2.738615 + 31 Co 1 9.406980 6.641410 0.951610 2.765569 + 32 Co 1 9.399049 6.651036 0.949915 2.748013 + 33 Co 1 9.400054 6.649545 0.950401 2.750508 + 34 Co 1 9.404107 6.631315 0.964578 2.772792 + 35 Co 1 9.408270 6.673962 0.917768 2.734308 + 36 Co 1 9.387790 6.645010 0.967200 2.742781 + 37 Co 1 9.400648 6.647143 0.952209 2.753504 + 38 Co 1 9.407156 6.652088 0.940756 2.755069 + 39 Co 1 9.395408 6.659281 0.945312 2.736127 + 40 Co 1 9.396870 6.638482 0.964647 2.758388 + 41 Co 2 6.702366 9.440192 0.857443 -2.737826 + 42 Co 2 6.647005 9.404282 0.948714 -2.757277 + 43 Co 2 6.681376 9.413992 0.904632 -2.732616 + 44 Co 2 6.644430 9.407541 0.948029 -2.763112 + 45 Co 2 6.729161 9.441111 0.829728 -2.711949 + 46 Co 2 6.709244 9.422411 0.868345 -2.713167 + 47 Co 2 6.715046 9.438381 0.846573 -2.723335 + 48 Co 2 6.696422 9.432039 0.871540 -2.735617 + 49 Co 2 6.696104 9.427240 0.876656 -2.731136 + 50 Co 2 6.695648 9.428927 0.875425 -2.733279 + 51 Co 2 6.707663 9.430422 0.861914 -2.722759 + 52 Co 2 6.647016 9.406555 0.946429 -2.759539 + 53 Co 2 6.707148 9.433397 0.859456 -2.726249 + 54 Co 2 6.650300 9.397946 0.951754 -2.747646 + 55 Co 2 6.670404 9.397473 0.932123 -2.727068 + 56 Co 2 6.659986 9.404257 0.935757 -2.744271 + 57 Co 2 6.657669 9.404347 0.937984 -2.746679 + 58 Co 2 6.706766 9.433210 0.860023 -2.726444 + 59 Co 2 6.690115 9.428597 0.881289 -2.738482 + 60 Co 2 6.696440 9.432981 0.870580 -2.736541 + 61 Co 2 6.693998 9.433316 0.872687 -2.739318 + 62 Co 2 6.695660 9.439140 0.865200 -2.743480 + 63 Co 2 6.702715 9.438344 0.858940 -2.735629 + 64 Co 2 6.701358 9.431841 0.866801 -2.730484 + 65 Co 2 6.630088 9.394277 0.975635 -2.764189 + 66 Co 2 6.678536 9.415422 0.906042 -2.736886 + 67 Co 2 6.711105 9.439996 0.848899 -2.728891 + 68 Co 2 6.699188 9.430595 0.870217 -2.731407 + 69 Co 2 6.704256 9.427934 0.867809 -2.723678 + 70 Co 2 6.679553 9.424360 0.896087 -2.744808 + 71 Co 2 6.686847 9.434299 0.878854 -2.747452 + 72 Co 2 6.677555 9.405687 0.916758 -2.728131 + 73 Co 2 6.706619 9.430387 0.862994 -2.723768 + 74 Co 2 6.673660 9.406635 0.919705 -2.732975 + 75 Co 2 6.689201 9.428824 0.881976 -2.739623 + 76 Co 2 6.660555 9.405067 0.934377 -2.744512 + 77 Co 2 6.635840 9.397540 0.966620 -2.761700 + 78 Co 2 6.701558 9.438978 0.859465 -2.737420 + 79 Co 2 6.654821 9.392563 0.952616 -2.737742 + 80 Co 2 6.626285 9.388869 0.984846 -2.762584 + 81 H 3 0.435095 0.435095 0.129810 -0.000000 + 82 H 3 0.421937 0.422053 0.156010 -0.000116 + 83 H 3 0.416694 0.416694 0.166612 -0.000000 + 84 H 3 0.420584 0.420536 0.158880 0.000048 + 85 H 3 0.431894 0.431894 0.136212 -0.000000 + 86 H 3 0.450377 0.450377 0.099246 0.000000 + 87 H 3 0.452082 0.452082 0.095836 -0.000000 + 88 H 3 0.436686 0.436677 0.126637 0.000009 + 89 H 3 0.430659 0.430632 0.138709 0.000027 + 90 H 3 0.418046 0.418046 0.163909 -0.000000 + 91 H 3 0.436108 0.436108 0.127783 0.000000 + 92 H 3 0.408928 0.408949 0.182123 -0.000020 + 93 H 3 0.428573 0.428574 0.142854 -0.000001 + 94 H 3 0.416019 0.416019 0.167963 -0.000000 + 95 H 3 0.418866 0.418865 0.162269 0.000001 + 96 H 3 0.444084 0.444079 0.111836 0.000005 + 97 H 3 0.420710 0.420674 0.158616 0.000035 + 98 H 3 0.429518 0.429518 0.140964 -0.000000 + 99 H 3 0.443696 0.443973 0.112331 -0.000277 + 100 H 3 0.427694 0.427694 0.144613 0.000000 + 101 H 3 0.437480 0.437480 0.125039 -0.000000 + 102 H 3 0.433332 0.433332 0.133335 0.000000 + 103 H 3 0.422951 0.422951 0.154098 -0.000000 + 104 H 3 0.414862 0.414862 0.170277 -0.000000 + 105 H 3 0.437771 0.437771 0.124458 -0.000000 + 106 H 3 0.400189 0.400191 0.199620 -0.000001 + 107 H 3 0.438826 0.438826 0.122349 -0.000000 + 108 H 3 0.417427 0.417427 0.165145 -0.000000 + 109 H 3 0.429453 0.429545 0.141002 -0.000092 + 110 H 3 0.431849 0.432254 0.135897 -0.000405 + 111 H 3 0.426577 0.426577 0.146846 -0.000000 + 112 H 3 0.414644 0.414645 0.170711 -0.000000 + 113 H 3 0.436455 0.436456 0.127089 -0.000000 + 114 H 3 0.431119 0.431119 0.137762 -0.000000 + 115 H 3 0.419259 0.419259 0.161483 -0.000000 + 116 H 3 0.416952 0.416821 0.166227 0.000130 + 117 H 3 0.422093 0.422093 0.155813 -0.000000 + 118 H 3 0.432945 0.432945 0.134110 -0.000000 + 119 H 3 0.428399 0.428399 0.143201 -0.000000 + 120 H 3 0.427818 0.421353 0.150830 0.006465 + 121 H 3 0.431844 0.431844 0.136311 -0.000000 + 122 H 3 0.427360 0.427311 0.145329 0.000049 + 123 H 3 0.432191 0.432182 0.135627 0.000009 + 124 H 3 0.441625 0.441625 0.116750 -0.000000 + 125 H 3 0.445971 0.445971 0.108058 -0.000000 + 126 H 3 0.429144 0.429144 0.141712 -0.000000 + 127 H 3 0.417511 0.417511 0.164978 -0.000000 + 128 H 3 0.444913 0.444065 0.111022 0.000848 + 129 H 3 0.435401 0.435401 0.129199 -0.000000 + 130 H 3 0.427602 0.427602 0.144797 -0.000000 + 131 H 3 0.431498 0.431498 0.137003 -0.000000 + 132 H 3 0.420967 0.420965 0.158068 0.000002 + 133 H 3 0.412670 0.412692 0.174638 -0.000022 + 134 H 3 0.429822 0.429821 0.140357 0.000001 + 135 H 3 0.420355 0.420319 0.159326 0.000036 + 136 H 3 0.437365 0.440053 0.122582 -0.002688 + 137 H 3 0.424750 0.424750 0.150499 -0.000000 + 138 H 3 0.409259 0.409259 0.181481 -0.000000 + 139 H 3 0.428430 0.427696 0.143874 0.000735 + 140 H 3 0.423389 0.423389 0.153222 0.000000 + 141 H 3 0.432074 0.431597 0.136329 0.000478 + 142 H 3 0.436006 0.436005 0.127989 0.000001 + 143 H 3 0.437704 0.437704 0.124592 0.000000 + 144 H 3 0.425590 0.425590 0.148820 -0.000000 + 145 H 3 0.432688 0.432688 0.134624 -0.000000 + 146 H 3 0.420716 0.420350 0.158933 0.000366 + 147 H 3 0.427707 0.427707 0.144586 -0.000000 + 148 H 3 0.422627 0.421416 0.155957 0.001210 + 149 H 3 0.436342 0.436342 0.127316 0.000000 + 150 H 3 0.426932 0.426932 0.146136 -0.000000 + 151 H 3 0.418095 0.418095 0.163810 0.000000 + 152 H 3 0.426985 0.426985 0.146029 0.000000 + 153 H 3 0.420208 0.422114 0.157678 -0.001906 + 154 H 3 0.429673 0.429649 0.140678 0.000024 + 155 H 3 0.419571 0.419571 0.160858 -0.000000 + 156 H 3 0.428593 0.428595 0.142811 -0.000002 + 157 H 3 0.421204 0.421204 0.157592 -0.000000 + 158 H 3 0.439385 0.439385 0.121229 -0.000000 + 159 H 3 0.413905 0.413905 0.172190 -0.000000 + 160 H 3 0.426467 0.426467 0.147067 -0.000000 + 161 H 3 0.435525 0.435525 0.128950 -0.000000 + 162 H 3 0.421723 0.421723 0.156555 -0.000000 + 163 H 3 0.434804 0.434804 0.130391 0.000000 + 164 H 3 0.432157 0.432157 0.135686 -0.000000 + 165 H 3 0.441923 0.441924 0.116153 -0.000001 + 166 H 3 0.426228 0.426228 0.147543 -0.000000 + 167 H 3 0.437283 0.437283 0.125434 0.000001 + 168 H 3 0.422259 0.422319 0.155422 -0.000060 + 169 H 3 0.426086 0.426760 0.147155 -0.000674 + 170 H 3 0.427425 0.427425 0.145151 -0.000000 + 171 H 3 0.425170 0.425170 0.149660 -0.000000 + 172 H 3 0.433530 0.433530 0.132940 0.000000 + 173 H 3 0.439335 0.439369 0.121296 -0.000033 + 174 H 3 0.428575 0.428575 0.142850 -0.000000 + 175 H 3 0.415071 0.413993 0.170936 0.001078 + 176 H 3 0.449345 0.449340 0.101315 0.000004 + 177 H 3 0.421833 0.421843 0.156323 -0.000010 + 178 H 3 0.419820 0.419856 0.160324 -0.000036 + 179 H 3 0.409340 0.409339 0.181321 0.000001 + 180 H 3 0.442963 0.442963 0.114075 0.000000 + 181 H 3 0.417288 0.417288 0.165425 -0.000000 + 182 H 3 0.412563 0.412568 0.174869 -0.000004 + 183 H 3 0.423161 0.423011 0.153828 0.000150 + 184 H 3 0.433747 0.431394 0.134860 0.002353 + 185 H 3 0.433080 0.433079 0.133841 0.000000 + 186 H 3 0.425349 0.425349 0.149303 0.000000 + 187 H 3 0.415757 0.415757 0.168486 0.000000 + 188 H 3 0.436779 0.436779 0.126443 0.000000 + 189 H 3 0.429600 0.429601 0.140799 -0.000002 + 190 H 3 0.427580 0.427580 0.144839 -0.000000 + 191 H 3 0.433541 0.433384 0.133075 0.000157 + 192 H 3 0.436781 0.436898 0.126320 -0.000117 + 193 H 3 0.427435 0.427434 0.145131 0.000001 + 194 H 3 0.420429 0.420433 0.159137 -0.000004 + 195 H 3 0.438291 0.438291 0.123418 -0.000000 + 196 H 3 0.429570 0.429468 0.140962 0.000101 + 197 H 3 0.429450 0.428179 0.142371 0.001271 + 198 H 3 0.416160 0.416157 0.167683 0.000003 + 199 H 3 0.417566 0.417503 0.164931 0.000063 + 200 H 3 0.414194 0.414396 0.171410 -0.000202 + 201 H 3 0.425394 0.425394 0.149212 -0.000000 + 202 H 3 0.405328 0.405328 0.189344 0.000000 + 203 H 3 0.404532 0.404532 0.190936 -0.000000 + 204 H 3 0.437995 0.438083 0.123923 -0.000088 + 205 H 3 0.423357 0.423357 0.153285 -0.000000 + 206 H 3 0.424596 0.424596 0.150808 -0.000000 + 207 H 3 0.427842 0.427872 0.144286 -0.000030 + 208 H 3 0.428220 0.428220 0.143560 -0.000000 + 209 H 3 0.425363 0.425496 0.149141 -0.000133 + 210 H 3 0.418781 0.411997 0.169222 0.006784 + 211 H 3 0.432162 0.432162 0.135676 -0.000000 + 212 H 3 0.416469 0.416469 0.167062 -0.000000 + 213 H 3 0.422622 0.422622 0.154756 -0.000000 + 214 H 3 0.427973 0.427973 0.144054 -0.000000 + 215 H 3 0.433339 0.433339 0.133322 -0.000000 + 216 H 3 0.439864 0.439864 0.120271 0.000000 + 217 H 3 0.436495 0.436496 0.127009 -0.000000 + 218 H 3 0.429031 0.429031 0.141938 -0.000000 + 219 H 3 0.424167 0.424167 0.151666 -0.000000 + 220 H 3 0.439613 0.439613 0.120773 -0.000000 + 221 H 3 0.423288 0.416623 0.160089 0.006665 + 222 H 3 0.433921 0.433922 0.132157 -0.000000 + 223 H 3 0.435741 0.435747 0.128512 -0.000007 + 224 H 3 0.441168 0.442443 0.116389 -0.001275 + 225 H 3 0.433511 0.433511 0.132977 0.000000 + 226 H 3 0.403020 0.403020 0.193960 0.000000 + 227 H 3 0.416743 0.416743 0.166515 -0.000000 + 228 H 3 0.408771 0.408771 0.182457 0.000000 + 229 H 3 0.437116 0.435643 0.127241 0.001474 + 230 H 3 0.427568 0.427575 0.144856 -0.000007 + 231 H 3 0.444528 0.444528 0.110944 0.000001 + 232 H 3 0.439666 0.433366 0.126968 0.006300 + 233 H 3 0.413342 0.413343 0.173315 -0.000000 + 234 H 3 0.426798 0.426385 0.146817 0.000413 + 235 H 3 0.428601 0.427233 0.144166 0.001368 + 236 H 3 0.433000 0.433000 0.134000 0.000000 + 237 H 3 0.427319 0.427303 0.145378 0.000016 + 238 H 3 0.429557 0.429557 0.140885 -0.000000 + 239 H 3 0.421018 0.421020 0.157962 -0.000003 + 240 H 3 0.404656 0.404656 0.190688 -0.000000 + 241 H 3 0.421920 0.421920 0.156161 -0.000000 + 242 H 3 0.425542 0.425542 0.148916 -0.000000 + 243 H 3 0.435862 0.435862 0.128276 -0.000000 + 244 H 3 0.425369 0.425369 0.149262 -0.000000 + 245 H 3 0.427984 0.427984 0.144031 0.000000 + 246 H 3 0.432935 0.432935 0.134130 0.000000 + 247 H 3 0.428754 0.428792 0.142455 -0.000038 + 248 H 3 0.425549 0.425551 0.148900 -0.000003 + 249 H 3 0.418631 0.418631 0.162739 -0.000000 + 250 H 3 0.417557 0.417557 0.164887 0.000000 + 251 H 3 0.445115 0.445115 0.109770 0.000000 + 252 H 3 0.425697 0.425697 0.148605 -0.000000 + 253 H 3 0.426668 0.426252 0.147080 0.000416 + 254 H 3 0.406790 0.406790 0.186420 -0.000000 + 255 H 3 0.425341 0.425340 0.149319 0.000000 + 256 H 3 0.425474 0.425475 0.149051 -0.000000 + 257 H 3 0.432394 0.432394 0.135212 -0.000000 + 258 H 3 0.440111 0.440111 0.119777 0.000000 + 259 H 3 0.436545 0.436545 0.126909 0.000000 + 260 H 3 0.412259 0.412259 0.175482 -0.000000 + 261 H 3 0.418248 0.418248 0.163504 0.000000 + 262 H 3 0.424477 0.424498 0.151025 -0.000020 + 263 H 3 0.418539 0.418525 0.162936 0.000015 + 264 H 3 0.424074 0.424073 0.151853 0.000001 + 265 H 3 0.436547 0.436585 0.126868 -0.000037 + 266 H 3 0.406197 0.404116 0.189687 0.002082 + 267 H 3 0.443072 0.443090 0.113838 -0.000019 + 268 H 3 0.421711 0.421712 0.156577 -0.000001 + 269 H 3 0.440375 0.440063 0.119561 0.000312 + 270 H 3 0.417763 0.417763 0.164474 -0.000000 + 271 H 3 0.396895 0.396895 0.206210 -0.000000 + 272 H 3 0.436477 0.436477 0.127047 0.000000 + 273 H 3 0.431947 0.432747 0.135306 -0.000800 + 274 H 3 0.427721 0.426816 0.145463 0.000904 + 275 H 3 0.418774 0.419343 0.161883 -0.000569 + 276 H 3 0.416184 0.416201 0.167616 -0.000017 + 277 H 3 0.422191 0.422173 0.155635 0.000018 + 278 H 3 0.443552 0.443917 0.112531 -0.000366 + 279 H 3 0.424821 0.424821 0.150357 -0.000000 + 280 H 3 0.429182 0.429182 0.141636 -0.000000 + 281 H 3 0.417821 0.417998 0.164181 -0.000177 + 282 H 3 0.445269 0.445265 0.109466 0.000004 + 283 H 3 0.438282 0.438282 0.123435 -0.000000 + 284 H 3 0.420274 0.420274 0.159452 -0.000000 + 285 H 3 0.428749 0.428748 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-0.02122611 0.00816916 + 601 4 O -0.05045983 0.00361275 -0.00928701 + SUM OF ATOMIC FORCES 0.00002296 -0.00014562 -0.00594800 0.00594983 + + STRESS TENSOR [GPa] + + X Y Z + X -0.07775618 -0.27243818 0.26620594 + Y -0.27243818 -0.07535955 0.39585887 + Z 0.26620594 0.39585887 -0.10445846 + + 1/3 Trace(stress tensor): -8.58580628E-02 + + Det(stress tensor) : -3.27528574E-02 + + + EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR + + -0.71393750 0.14950191 0.30686140 + + 0.51359568 -0.85617722 -0.05639184 + 0.59959359 0.31111283 0.73735767 + -0.61376461 -0.41251590 0.67314458 + + ============================================================================== + Stress Tensor Components (GPW/GAPW) + 1/3 Trace Determinant + Kinetic Energy Stress 2.82649439 19.79974433 + Basis Overlap Stress 1.05694078 1.03739519 + ES + XC Stress -11409.80765880 **************** + vdW correction (ff) Stress -0.01588633 -0.00000362 + Local Pseudopotential/Core Stress -0.84958985 -0.58344546 + Nonlocal Pseudopotential Stress 1.61838579 3.97072557 + Exact Exchange Stress -0.00000000 -0.00000000 + Sum of Parts Stress -11405.17131403 **************** + Total Stress -0.11051559 -0.06985163 + ============================================================================== + + ------------------------------------------------------------------------------- + - - + - DBCSR STATISTICS - + - - + ------------------------------------------------------------------------------- + COUNTER TOTAL BLAS SMM ACC + flops 4 x 4 x 528 337920 0.0% 100.0% 0.0% + flops 4 x 4 x 536 514560 0.0% 100.0% 0.0% + flops 4 x 4 x 549 527040 0.0% 100.0% 0.0% + flops 5 x 4 x 4 940800 0.0% 100.0% 0.0% + flops 26 x 4 x 4 1331200 0.0% 100.0% 0.0% + flops 13 x 4 x 4 1888640 0.0% 100.0% 0.0% + flops 32 x 4 x 528 62177280 0.0% 100.0% 0.0% + flops 4 x 32 x 528 64880640 0.0% 100.0% 0.0% + flops 32 x 4 x 536 94679040 0.0% 100.0% 0.0% + flops 32 x 4 x 549 96975360 0.0% 100.0% 0.0% + flops 4 x 32 x 536 98795520 0.0% 100.0% 0.0% + 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0.0% + flops 256 x 128 x 528 3950971453440 0.0% 100.0% 0.0% + flops 5 x 32 x 13 4942105272000 0.0% 100.0% 0.0% + flops 13 x 32 x 5 4942105272000 0.0% 100.0% 0.0% + flops 256 x 128 x 536 6016251985920 0.0% 100.0% 0.0% + flops 256 x 128 x 549 6162168545280 0.0% 100.0% 0.0% + flops 26 x 32 x 13 8060988499200 0.0% 100.0% 0.0% + flops 13 x 32 x 26 8060988499200 0.0% 100.0% 0.0% + flops 13 x 32 x 13 8392802558400 0.0% 100.0% 0.0% + flops 26 x 32 x 26 8784322560000 0.0% 100.0% 0.0% + flops 256 x 128 x 128 10317694238720 0.0% 100.0% 0.0% + flops 1082 x 128 x 128 18610245992448 0.0% 100.0% 0.0% + flops 1085 x 128 x 128 18661845565440 0.0% 100.0% 0.0% + flops inhomo. stacks 20073824058624 100.0% 0.0% 0.0% + flops total 187.586755E+12 10.7% 89.3% 0.0% + flops max/rank 2.696101E+12 10.6% 89.4% 0.0% + matmuls inhomo. stacks 409344 100.0% 0.0% 0.0% + matmuls total 7744140192 0.0% 100.0% 0.0% + number of processed stacks 17754200 2.1% 97.9% 0.0% + average stack size 1.1 445.3 0.0 + marketing flops 257.720536E+12 + ------------------------------------------------------------------------------- + # multiplications 5884 + max memory usage/rank 715.153408E+06 + # max total images/rank 2 + # max 3D layers 1 + # MPI messages exchanged 8896608 + MPI messages size (bytes): + total size 6.586953E+12 + min size 0.000000E+00 + max size 4.808720E+06 + average size 740.389250E+03 + MPI breakdown and total messages size (bytes): + size <= 128 21720 0 + 128 < size <= 8192 0 0 + 8192 < size <= 32768 600 19257600 + 32768 < size <= 131072 2512080 317368371840 + 131072 < size <= 4194304 6187968 5452706041640 + 4194304 < size <= 16777216 174240 818211699360 + 16777216 < size 0 0 + ------------------------------------------------------------------------------- + + *** WARNING in dbcsr_mm.F:295 :: Using a non-square number of MPI ranks *** + *** might lead to poor performance. Used ranks: 72 Suggested: 64 144 *** + + ------------------------------------------------------------------------------- + - - + - DBCSR MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 395 + MP_Bcast 101 12. + MP_Allreduce 30080 64. + MP_Alltoall 20962 105817. + MP_Wait 517792 + MP_ISend 277546 344440. + MP_IRecv 277546 341697. + MP_Memory 302544 + ------------------------------------------------------------------------------- + + MEMORY| Estimated peak process memory [MiB] 683 + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 2014886 cutoff [a.u.] 600.00 + count for grid 2: 1987919 cutoff [a.u.] 200.00 + count for grid 3: 1346875 cutoff [a.u.] 66.67 + count for grid 4: 1265703 cutoff [a.u.] 22.22 + total gridlevel count : 6615383 + + ------------------------------------------------------------------------------- + - - + - MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 4 + MP_Bcast 25722 27695. + MP_Allreduce 68140 1721. + MP_Sync 4 + MP_Alltoall 6445 27307178. + MP_SendRecv 284 7117. + MP_ISendRecv 89744 223200. + MP_Wait 191891 + MP_ISend 97708 273635. + MP_IRecv 97708 275278. + MP_Recv 1034 1664256. + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + - - + - R E F E R E N C E S - + - - + ------------------------------------------------------------------------------- + + CP2K version 7.1, the CP2K developers group (2019). + CP2K is freely available from https://www.cp2k.org/ . + + Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. + Electronic Structure Calculations on Graphics Processing Units, John + Wiley & Sons, Ltd, 173-190 (2016). + GPU-Accelerated Sparse Matrix-Matrix Multiplication for + Linear Scaling Density Functional Theory. + https://dx.doi.org/10.1002/9781118670712.ch8 + + Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. + PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). + Sparse matrix multiplication: The distributed block-compressed sparse + row library. + https://dx.doi.org/10.1016/j.parco.2014.03.012 + + Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. + WIREs Comput Mol Sci., 4 (1), 15-25 (2014). + CP2K: atomistic simulations of condensed matter systems. + https://dx.doi.org/10.1002/wcms.1159 + + Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T; + Heinecke, A; Bungartz, H; Lederer, H. + Journal of Physics: Condensed Matter, 26 (21), (2014). + The ELPA library: scalable parallel eigenvalue solutions for + electronic structure + theory and computational science. + https://dx.doi.org/10.1088/0953-8984/26/21/213201 + + Grimme, S; Ehrlich, S; Goerigk, L. + JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011). + Effect of the damping function in dispersion corrected density functional theory. + https://dx.doi.org/10.1002/jcc.21759 + + Grimme, S; Antony, J; Ehrlich, S; Krieg, H. + JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010). + A consistent and accurate ab initio parametrization of density + functional dispersion correction (DFT-D) for the 94 elements H-Pu. + https://dx.doi.org/10.1063/1.3382344 + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). + Gaussian basis sets for accurate calculations on molecular systems in + gas and condensed phases. + https://dx.doi.org/10.1063/1.2770708 + + Krack, M. + THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). + Pseudopotentials for H to Kr optimized for gradient-corrected + exchange-correlation functionals. + https://dx.doi.org/10.1007/s00214-005-0655-y + + VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; + Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). + QUICKSTEP: Fast and accurate density functional calculations using a + mixed Gaussian and plane waves approach. + https://dx.doi.org/10.1016/j.cpc.2004.12.014 + + Frigo, M; Johnson, SG. + PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). + The design and implementation of FFTW3. + https://dx.doi.org/10.1109/JPROC.2004.840301 + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003). + An efficient orbital transformation method for electronic structure + calculations. + https://dx.doi.org/10.1063/1.1543154 + + Hartwigsen, C; Goedecker, S; Hutter, J. + PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). + Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. + https://dx.doi.org/10.1103/PhysRevB.58.3641 + + Dudarev, SL; Botton, GA; Savrasov, SY; Humphreys, CJ; Sutton, AP. + PHYSICAL REVIEW B, 57 (3), 1505-1509 (1998). + Electron-energy-loss spectra and the structural stability of + nickel oxide: An LSDA+U study. + https://dx.doi.org/10.1103/PhysRevB.57.1505 + + Lippert, G; Hutter, J; Parrinello, M. + MOLECULAR PHYSICS, 92 (3), 477-487 (1997). + A hybrid Gaussian and plane wave density functional scheme. + https://dx.doi.org/10.1080/002689797170220 + + Dudarev, SL; Manh, DN; Sutton, AP. + PHILOSOPHICAL MAGAZINE B, 75 (5), 613-628 (1997). + Effect of Mott-Hubbard correlations on the electronic + structure and structural stability of uranium dioxide. + https://dx.doi.org/10.1080/13642819708202343 + + Perdew, JP; Burke, K; Ernzerhof, M. + PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). + Generalized gradient approximation made simple. + https://dx.doi.org/10.1103/PhysRevLett.77.3865 + + Goedecker, S; Teter, M; Hutter, J. + PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). + Separable dual-space Gaussian pseudopotentials. + https://dx.doi.org/10.1103/PhysRevB.54.1703 + + + ------------------------------------------------------------------------------- + - - + - T I M I N G - + - - + ------------------------------------------------------------------------------- + SUBROUTINE CALLS ASD SELF TIME TOTAL TIME + MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM + CP2K 1 1.0 0.094 0.126 2035.356 2035.407 + qs_forces 1 2.0 0.002 0.011 2034.188 2034.238 + qs_energies 1 3.0 0.005 0.055 2021.163 2021.216 + scf_env_do_scf 1 4.0 0.000 0.001 2011.583 2011.633 + scf_env_do_scf_inner_loop 209 5.0 0.009 0.035 1957.855 1958.005 + rebuild_ks_matrix 210 7.0 0.001 0.003 966.484 966.776 + qs_ks_build_kohn_sham_matrix 210 8.0 0.030 0.036 966.483 966.773 + qs_ks_update_qs_env 214 6.0 0.001 0.002 956.553 956.847 + qs_rho_update_rho 210 6.0 0.001 0.002 795.364 796.031 + calculate_rho_elec 420 7.0 519.726 552.384 795.362 796.030 + pw_transfer 5583 10.5 0.400 0.459 582.701 594.615 + fft_wrap_pw1pw2 5163 11.5 0.066 0.080 578.781 590.696 + fft_wrap_pw1pw2_600 3267 12.9 30.729 36.029 554.261 565.946 + qs_vxc_create 210 9.0 0.004 0.008 556.428 558.209 + fft3d_ps 5163 13.5 235.470 260.654 468.517 481.795 + xc_rho_set_and_dset_create 210 11.0 3.390 3.817 378.298 398.373 + xc_vxc_pw_create 106 10.0 4.344 5.367 359.148 360.931 + sum_up_and_integrate 106 9.0 0.850 0.997 350.592 350.652 + integrate_v_rspace 212 10.0 244.235 252.516 349.741 349.924 + density_rs2pw 420 8.0 0.028 0.034 250.133 283.126 + qs_scf_new_mos 209 6.0 0.001 0.001 242.552 243.373 + qs_scf_loop_do_ot 209 7.0 0.002 0.004 242.551 243.372 + mp_alltoall_z22v 5163 15.5 197.355 240.047 197.355 240.047 + dbcsr_multiply_generic 5884 10.8 0.401 0.440 236.758 238.385 + ot_scf_mini 209 8.0 0.009 0.012 214.066 214.538 + xc_exc_calc 104 10.0 0.322 0.363 197.276 197.282 + multiply_cannon 5884 11.8 0.982 1.089 179.984 185.315 + rs_pw_transfer 2533 10.0 0.048 0.059 143.404 172.856 + xc_functional_eval 210 12.0 0.002 0.003 138.140 157.027 + pbe_lsd_eval 210 13.0 138.138 157.026 138.138 157.026 + x_to_yz 2422 15.2 24.005 28.163 134.481 145.425 + multiply_cannon_multrec 70608 12.8 122.839 127.836 122.889 127.885 + yz_to_x 2109 13.9 10.243 11.796 97.010 123.438 + potential_pw2rs 212 11.0 0.067 0.079 94.346 94.943 + mp_waitall_1 611975 13.9 77.537 94.658 77.537 94.658 + mp_waitany 97708 12.0 57.507 89.078 57.507 89.078 + ot_mini 209 9.0 0.002 0.004 85.816 86.404 + rs_pw_transfer_RS2PW_600 422 10.0 19.664 25.646 58.226 85.606 + qs_ot_get_p 428 9.0 0.003 0.005 58.554 60.953 + qs_ot_get_derivative 210 10.0 0.002 0.003 58.245 58.750 + pw_scatter_p 2634 14.3 50.181 58.451 50.181 58.451 + init_scf_loop 5 5.0 0.001 0.004 53.661 53.714 + multiply_cannon_metrocomm3 70608 12.8 0.264 0.309 17.017 48.558 + make_m2s 11768 11.8 0.304 0.327 42.675 43.805 + ------------------------------------------------------------------------------- + + The number of warnings for this run is : 2 + + ------------------------------------------------------------------------------- + **** **** ****** ** PROGRAM ENDED AT 2021-12-05 00:55:52.556 + ***** ** *** *** ** PROGRAM RAN ON c51-014 + ** **** ****** PROGRAM RAN BY jyhu + ***** ** ** ** ** PROGRAM PROCESS ID 20384 + **** ** ******* ** PROGRAM STOPPED IN /data/jyhu/1-CP2K/1-cubic-CoO/1-cut-1 + 00/6-Deep/4-DPGEN/workdirs/fp/66e8976 + d-1e32-4b23-885c-d110dacd7d17/task.00 + 0.000025 diff --git a/tests/cp2k/cp2k_element_replace/deepmd/set.000/box.npy b/tests/cp2k/cp2k_element_replace/deepmd/set.000/box.npy new file mode 100644 index 000000000..f33aca760 Binary files /dev/null and b/tests/cp2k/cp2k_element_replace/deepmd/set.000/box.npy differ diff --git a/tests/cp2k/cp2k_element_replace/deepmd/set.000/coord.npy b/tests/cp2k/cp2k_element_replace/deepmd/set.000/coord.npy new file mode 100644 index 000000000..d366710ad Binary files /dev/null and b/tests/cp2k/cp2k_element_replace/deepmd/set.000/coord.npy differ diff --git a/tests/cp2k/cp2k_element_replace/deepmd/set.000/energy.npy b/tests/cp2k/cp2k_element_replace/deepmd/set.000/energy.npy new file mode 100644 index 000000000..788b4c4ad Binary files /dev/null and b/tests/cp2k/cp2k_element_replace/deepmd/set.000/energy.npy differ diff --git a/tests/cp2k/cp2k_element_replace/deepmd/set.000/force.npy b/tests/cp2k/cp2k_element_replace/deepmd/set.000/force.npy new file mode 100644 index 000000000..fee5711cf Binary files /dev/null and b/tests/cp2k/cp2k_element_replace/deepmd/set.000/force.npy differ diff --git a/tests/cp2k/cp2k_element_replace/deepmd/set.000/virial.npy b/tests/cp2k/cp2k_element_replace/deepmd/set.000/virial.npy new file mode 100644 index 000000000..acfb96f32 Binary files /dev/null and b/tests/cp2k/cp2k_element_replace/deepmd/set.000/virial.npy differ diff --git a/tests/cp2k/cp2k_element_replace/deepmd/type.raw b/tests/cp2k/cp2k_element_replace/deepmd/type.raw new file mode 100644 index 000000000..c415c3c2c --- /dev/null +++ b/tests/cp2k/cp2k_element_replace/deepmd/type.raw @@ -0,0 +1,601 @@ +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 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/dev/null +++ b/tests/cp2k/cp2k_nocon_output @@ -0,0 +1,4344 @@ + DBCSR| CPU Multiplication driver XSMM + DBCSR| Multrec recursion limit 512 + DBCSR| Multiplication stack size 1000 + DBCSR| Maximum elements for images UNLIMITED + DBCSR| Multiplicative factor virtual images 1 + DBCSR| Use multiplication densification T + DBCSR| Multiplication size stacks 3 + DBCSR| Number of 3D layers SINGLE + DBCSR| Use MPI memory allocation T + DBCSR| Use RMA algorithm F + DBCSR| Use Communication thread T + DBCSR| Communication thread load 87 + + + **** **** ****** ** PROGRAM STARTED AT 2021-07-01 17:46:52.971 + ***** ** *** *** ** PROGRAM STARTED ON c53-018 + ** **** ****** PROGRAM STARTED BY ybzhuang + ***** ** ** ** ** PROGRAM PROCESS ID 394775 + **** ** ******* ** PROGRAM STARTED IN /data/ybzhuang/workdirs/CoO100-ml/wor + kdirs/fp/52dbdd53-8307-41df-80be-dc25 + da11e058/task.000.000178 + + CP2K| version string: CP2K version 7.1 + CP2K| source code revision number: git:e635599 + CP2K| cp2kflags: libint fftw3 libxc elpa parallel mpi3 scalapack xsmm spglib + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at Mon Mar 8 20:53:19 CST 2021 + CP2K| Program compiled on mgt01 + CP2K| Program compiled for local + CP2K| Data directory path /data/share/apps/cp2k/7.1/data + CP2K| Input file name input.inp + + GLOBAL| Force Environment number 1 + GLOBAL| Basis set file name BASIS_MOLOPT + GLOBAL| Potential file name GTH_POTENTIALS + GLOBAL| MM Potential file name MM_POTENTIAL + GLOBAL| Coordinate file name __STD_INPUT__ + GLOBAL| Method name CP2K + GLOBAL| Project name DPGEN + GLOBAL| Preferred FFT library FFTW3 + GLOBAL| Preferred diagonalization lib. ELPA + GLOBAL| Run type ENERGY_FORCE + GLOBAL| All-to-all communication in single precision F + GLOBAL| FFTs using library dependent lengths F + GLOBAL| Global print level MEDIUM + GLOBAL| MPI I/O enabled T + GLOBAL| Total number of message passing processes 96 + GLOBAL| Number of threads for this process 1 + GLOBAL| This output is from process 0 + GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6226R CPU @ 2.90GHz + GLOBAL| CPUID 1003 + GLOBAL| Compiled for CPUID 1002 + HINT in environment.F:814 The compiler target flags (x86_avx2) used to build + this binary cannot exploit all extensions of this CPU model (x86_avx512). + Consider compiler target flags as part of FCFLAGS and CFLAGS (ARCH file). + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 196481368 196472820 196481368 196475781 + MEMORY| MemFree 188584196 188577732 190659272 189601323 + MEMORY| Buffers 1092 0 2196 1096 + MEMORY| Cached 2405608 619200 2405920 1524383 + MEMORY| Slab 589336 445376 589336 495520 + MEMORY| SReclaimable 202560 161368 202624 175905 + MEMORY| MemLikelyFree 191193456 191187368 191442208 191302707 + + + *** Fundamental physical constants (SI units) *** + + *** Literature: B. J. Mohr and B. N. Taylor, + *** CODATA recommended values of the fundamental physical + *** constants: 2006, Web Version 5.1 + *** http://physics.nist.gov/constants + + Speed of light in vacuum [m/s] 2.99792458000000E+08 + Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 + Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 + Planck constant (h) [J*s] 6.62606896000000E-34 + Planck constant (h-bar) [J*s] 1.05457162825177E-34 + Elementary charge [C] 1.60217648700000E-19 + Electron mass [kg] 9.10938215000000E-31 + Electron g factor [ ] -2.00231930436220E+00 + Proton mass [kg] 1.67262163700000E-27 + Fine-structure constant 7.29735253760000E-03 + Rydberg constant [1/m] 1.09737315685270E+07 + Avogadro constant [1/mol] 6.02214179000000E+23 + Boltzmann constant [J/K] 1.38065040000000E-23 + Atomic mass unit [kg] 1.66053878200000E-27 + Bohr radius [m] 5.29177208590000E-11 + + *** Conversion factors *** + + [u] -> [a.u.] 1.82288848426455E+03 + [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 + [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 + [a.u.] -> [s] 2.41888432650478E-17 + [a.u.] -> [fs] 2.41888432650478E-02 + [a.u.] -> [J] 4.35974393937059E-18 + [a.u.] -> [N] 8.23872205491840E-08 + [a.u.] -> [K] 3.15774647902944E+05 + [a.u.] -> [kJ/mol] 2.62549961709828E+03 + [a.u.] -> [kcal/mol] 6.27509468713739E+02 + [a.u.] -> [Pa] 2.94210107994716E+13 + [a.u.] -> [bar] 2.94210107994716E+08 + [a.u.] -> [atm] 2.90362800883016E+08 + [a.u.] -> [eV] 2.72113838565563E+01 + [a.u.] -> [Hz] 6.57968392072181E+15 + [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 + [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 + + + CELL_TOP| Volume [angstrom^3]: 2814.757 + CELL_TOP| Vector a [angstrom 8.533 0.000 0.000 |a| = 8.533 + CELL_TOP| Vector b [angstrom 0.000 8.533 0.000 |b| = 8.533 + CELL_TOP| Vector c [angstrom 0.000 0.000 38.654 |c| = 38.654 + CELL_TOP| Angle (b,c), alpha [degree]: 90.000 + CELL_TOP| Angle (a,c), beta [degree]: 90.000 + CELL_TOP| Angle (a,b), gamma [degree]: 90.000 + CELL_TOP| Numerically orthorhombic: YES + + GENERATE| Preliminary Number of Bonds generated: 0 + GENERATE| Achieved consistency in connectivity generation. + + CELL| Volume [angstrom^3]: 2814.757 + CELL| Vector a [angstrom]: 8.533 0.000 0.000 |a| = 8.533 + CELL| Vector b [angstrom]: 0.000 8.533 0.000 |b| = 8.533 + CELL| Vector c [angstrom]: 0.000 0.000 38.654 |c| = 38.654 + CELL| Angle (b,c), alpha [degree]: 90.000 + CELL| Angle (a,c), beta [degree]: 90.000 + CELL| Angle (a,b), gamma [degree]: 90.000 + CELL| Numerically orthorhombic: YES + + CELL_REF| Volume [angstrom^3]: 2814.757 + CELL_REF| Vector a [angstrom 8.533 0.000 0.000 |a| = 8.533 + CELL_REF| Vector b [angstrom 0.000 8.533 0.000 |b| = 8.533 + CELL_REF| Vector c [angstrom 0.000 0.000 38.654 |c| = 38.654 + CELL_REF| Angle (b,c), alpha [degree]: 90.000 + CELL_REF| Angle (a,c), beta [degree]: 90.000 + CELL_REF| Angle (a,b), gamma [degree]: 90.000 + CELL_REF| Numerically orthorhombic: YES + + ******************************************************************************* + ******************************************************************************* + ** ** + ** ##### ## ## ** + ** ## ## ## ## ## ** + ** ## ## ## ###### ** + ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** + ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** + ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** + ** ## ### ## ## ## ## ## ## ## ## ## ## ** + ** ####### ##### ## ##### ## ## #### ## ##### ## ** + ** ## ## ** + ** ** + ** ... make the atoms dance ** + ** ** + ** Copyright (C) by CP2K developers group (2000 - 2019) ** + ** ** + ******************************************************************************* + + DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS + DFT| Multiplicity 1 + DFT| Number of spin states 2 + DFT| Charge 0 + DFT| Self-interaction correction (SIC) NO + DFT| Cutoffs: density 1.000000E-10 + DFT| gradient 1.000000E-10 + DFT| tau 1.000000E-10 + DFT| cutoff_smoothing_range 0.000000E+00 + DFT| XC density smoothing NONE + DFT| XC derivatives PW + + DFT+U| Method MULLIKEN_CHARGES + DFT+U| Check atomic kind information for details + FUNCTIONAL| ROUTINE=NEW + FUNCTIONAL| PBE: + FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, + FUNCTIONAL| pp. 3865-3868, (1996){spin polarized} + vdW POTENTIAL| Pair Potential + vdW POTENTIAL| DFT-D3 (Version 3.1) + vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010) + vdW POTENTIAL| Zero Damping + vdW POTENTIAL| Cutoff Radius [Bohr]: 20.00 + vdW POTENTIAL| s6 Scaling Factor: 1.0000 + vdW POTENTIAL| sr6 Scaling Factor: 1.2170 + vdW POTENTIAL| s8 Scaling Factor: 0.7220 + vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05 + + QS| Method: GPW + QS| Density plane wave grid type NON-SPHERICAL FULLSPACE + QS| Number of grid levels: 4 + QS| Density cutoff [a.u.]: 600.0 + QS| Multi grid cutoff [a.u.]: 1) grid level 600.0 + QS| 2) grid level 200.0 + QS| 3) grid level 66.7 + QS| 4) grid level 22.2 + QS| Grid level progression factor: 3.0 + QS| Relative density cutoff [a.u.]: 30.0 + QS| Consistent realspace mapping and integration + QS| Interaction thresholds: eps_pgf_orb: 3.2E-07 + QS| eps_filter_matrix: 0.0E+00 + QS| eps_core_charge: 1.0E-15 + QS| eps_rho_gspace: 1.0E-13 + QS| eps_rho_rspace: 1.0E-13 + QS| eps_gvg_rspace: 3.2E-07 + QS| eps_ppl: 1.0E-02 + QS| eps_ppnl: 3.2E-09 + + + ATOMIC KIND INFORMATION + + 1. Atomic kind: Al Number of atoms: 20 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 8 + Number of primitive Cartesian functions: 6 + Number of Cartesian basis functions: 31 + Number of spherical basis functions: 26 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 8.365268 1.064825 + 4.376458 0.104866 + 1.999998 -0.862858 + 0.834300 -0.262031 + 0.307482 -0.018089 + 0.095840 -0.010281 + + 1 2 3s 8.365268 0.314661 + 4.376458 0.067973 + 1.999998 -0.381507 + 0.834300 -0.269316 + 0.307482 0.083179 + 0.095840 0.115036 + + 1 3 4s 8.365268 -0.139380 + 4.376458 0.299832 + 1.999998 0.115427 + 0.834300 0.879401 + 0.307482 -0.824138 + 0.095840 0.204433 + + 1 4 3px 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + 1 4 3py 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + 1 4 3pz 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + + 1 5 4px 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + 1 5 4py 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + 1 5 4pz 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + + 1 6 4dx2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + 1 6 4dxy 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dxz 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dy2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + 1 6 4dyz 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dz2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + + 1 7 5dx2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + 1 7 5dxy 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dxz 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dy2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + 1 7 5dyz 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dz2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + + 1 8 5fx3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + 1 8 5fx2y 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fx2z 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fxy2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fxyz 8.365268 -2.354856 + 4.376458 -3.073258 + 1.999998 -2.005739 + 0.834300 -1.947383 + 0.307482 -0.255547 + 0.095840 0.011745 + 1 8 5fxz2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fy3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + 1 8 5fy2z 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fyz2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fz3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + + GTH Potential information for GTH-PBE-q17 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 3.967467 + Electronic configuration (s p d ...): 4 6 7 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.355000 4.828197 0.368143 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.276801 -0.584496 9.286293 + 9.286293 -11.988552 + 1 0.268158 -6.851953 5.680133 + 5.680133 -6.720824 + 2 0.222584 -12.333150 + + A DFT+U correction is applied to atoms of this atomic kind: + Angular quantum momentum number L: 2 + U(eff) = (U - J) value in [eV]: 3.600 + + 2. Atomic kind: Co Number of atoms: 20 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 8 + Number of primitive Cartesian functions: 6 + Number of Cartesian basis functions: 31 + Number of spherical basis functions: 26 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 8.365268 1.064825 + 4.376458 0.104866 + 1.999998 -0.862858 + 0.834300 -0.262031 + 0.307482 -0.018089 + 0.095840 -0.010281 + + 1 2 3s 8.365268 0.314661 + 4.376458 0.067973 + 1.999998 -0.381507 + 0.834300 -0.269316 + 0.307482 0.083179 + 0.095840 0.115036 + + 1 3 4s 8.365268 -0.139380 + 4.376458 0.299832 + 1.999998 0.115427 + 0.834300 0.879401 + 0.307482 -0.824138 + 0.095840 0.204433 + + 1 4 3px 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + 1 4 3py 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + 1 4 3pz 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + + 1 5 4px 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + 1 5 4py 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + 1 5 4pz 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + + 1 6 4dx2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + 1 6 4dxy 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dxz 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dy2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + 1 6 4dyz 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dz2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + + 1 7 5dx2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + 1 7 5dxy 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dxz 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dy2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + 1 7 5dyz 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dz2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + + 1 8 5fx3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + 1 8 5fx2y 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fx2z 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fxy2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fxyz 8.365268 -2.354856 + 4.376458 -3.073258 + 1.999998 -2.005739 + 0.834300 -1.947383 + 0.307482 -0.255547 + 0.095840 0.011745 + 1 8 5fxz2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fy3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + 1 8 5fy2z 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fyz2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fz3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + + GTH Potential information for GTH-PBE-q17 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 3.967467 + Electronic configuration (s p d ...): 4 6 7 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.355000 4.828197 0.368143 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.276801 -0.584496 9.286293 + 9.286293 -11.988552 + 1 0.268158 -6.851953 5.680133 + 5.680133 -6.720824 + 2 0.222584 -12.333150 + + A DFT+U correction is applied to atoms of this atomic kind: + Angular quantum momentum number L: 2 + U(eff) = (U - J) value in [eV]: 3.600 + + 3. Atomic kind: H Number of atoms: 148 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 3 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 5 + Number of spherical basis functions: 5 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 10.068468 -0.133023 + 2.680223 -0.177618 + 0.791502 -0.258419 + 0.239116 -0.107525 + 0.082193 -0.014019 + + 1 2 3s 10.068468 0.344673 + 2.680223 1.819821 + 0.791502 -0.999069 + 0.239116 0.017430 + 0.082193 0.082660 + + 1 3 3px 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + 1 3 3py 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + 1 3 3pz 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + + GTH Potential information for GTH-PBE-q1 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 12.500000 + Electronic configuration (s p d ...): 1 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.200000 -4.178900 0.724463 + + 4. Atomic kind: O Number of atoms: 114 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 5 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 14 + Number of spherical basis functions: 13 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 10.389228 0.396646 + 3.849621 0.208811 + 1.388401 -0.301641 + 0.496955 -0.274061 + 0.162492 -0.033677 + + 1 2 3s 10.389228 0.303673 + 3.849621 0.240943 + 1.388401 -0.313066 + 0.496955 -0.043055 + 0.162492 0.213991 + + 1 3 3px 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + 1 3 3py 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + 1 3 3pz 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + + 1 4 4px 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + 1 4 4py 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + 1 4 4pz 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + + 1 5 4dx2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + 1 5 4dxy 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dxz 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dy2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + 1 5 4dyz 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dz2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + + GTH Potential information for GTH-PBE-q6 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 8.360253 + Electronic configuration (s p d ...): 2 4 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.244554 -16.667215 2.487311 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.220956 18.337458 + 1 0.211332 + + + MOLECULE KIND INFORMATION + + + All atoms are their own molecule, skipping detailed information + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 4 + - Atoms: 302 + - Shell sets: 302 + - Shells: 1334 + - Primitive Cartesian functions: 1550 + - Cartesian basis functions: 3576 + - Spherical basis functions: 3262 + + Maximum angular momentum of- Orbital basis functions: 3 + - Local part of the GTH pseudopotential: 2 + - Non-local part of the GTH pseudopotential: 3 + + + MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom + + Atom Kind Element X Y Z Z(eff) Mass + + 1 1 Co 27 0.772952 1.046610 4.349800 17.00 58.9332 + 2 1 Co 27 0.673906 2.986320 2.311110 17.00 58.9332 + 3 1 Co 27 2.955400 0.860018 2.248680 17.00 58.9332 + 4 1 Co 27 5.011510 7.306510 2.226850 17.00 58.9332 + 5 1 Co 27 7.047330 7.542630 38.603300 17.00 58.9332 + 6 1 Co 27 2.877810 3.039910 0.121442 17.00 58.9332 + 7 1 Co 27 0.975833 5.167600 0.055087 17.00 58.9332 + 8 1 Co 27 2.947490 7.310700 4.305750 17.00 58.9332 + 9 1 Co 27 4.935640 5.163860 4.262020 17.00 58.9332 + 10 1 Co 27 7.153490 2.979880 4.337570 17.00 58.9332 + 11 1 Co 27 7.061260 5.269620 2.067850 17.00 58.9332 + 12 1 Co 27 0.852413 7.390160 6.287700 17.00 58.9332 + 13 1 Co 27 5.033300 3.025440 6.290610 17.00 58.9332 + 14 1 Co 27 7.106820 0.829033 6.377540 17.00 58.9332 + 15 1 Co 27 2.901900 5.099150 6.286920 17.00 58.9332 + 16 1 Co 27 4.919970 0.965284 38.616600 17.00 58.9332 + 17 1 Co 27 7.294490 7.173990 8.538250 17.00 58.9332 + 18 1 Co 27 2.852160 3.252690 8.661040 17.00 58.9332 + 19 1 Co 27 0.919714 5.381210 8.568090 17.00 58.9332 + 20 1 Co 27 4.899360 0.905979 8.505370 17.00 58.9332 + 21 2 Co 27 5.165050 2.974370 2.385420 17.00 58.9332 + 22 2 Co 27 0.610294 5.230330 4.326880 17.00 58.9332 + 23 2 Co 27 5.064000 0.756750 4.376250 17.00 58.9332 + 24 2 Co 27 4.855800 5.181700 8.594120 17.00 58.9332 + 25 2 Co 27 2.814010 7.405070 8.691370 17.00 58.9332 + 26 2 Co 27 7.233910 7.267070 4.227820 17.00 58.9332 + 27 2 Co 27 7.189510 0.962452 2.229400 17.00 58.9332 + 28 2 Co 27 2.815640 3.053650 4.228070 17.00 58.9332 + 29 2 Co 27 2.875870 7.274390 38.613200 17.00 58.9332 + 30 2 Co 27 0.707087 0.931557 38.633000 17.00 58.9332 + 31 2 Co 27 2.816990 5.054250 2.218100 17.00 58.9332 + 32 2 Co 27 5.106550 7.274550 6.464920 17.00 58.9332 + 33 2 Co 27 7.164210 2.946920 38.647000 17.00 58.9332 + 34 2 Co 27 0.735849 3.096210 6.427060 17.00 58.9332 + 35 2 Co 27 7.134030 5.204710 6.253510 17.00 58.9332 + 36 2 Co 27 7.241260 3.065130 8.513850 17.00 58.9332 + 37 2 Co 27 0.721020 7.434140 2.105460 17.00 58.9332 + 38 2 Co 27 0.863058 0.888601 8.740710 17.00 58.9332 + 39 2 Co 27 2.887530 1.018790 6.429970 17.00 58.9332 + 40 2 Co 27 4.967980 5.230290 0.072048 17.00 58.9332 + 41 3 H 1 6.644060 5.287860 20.976900 1.00 1.0079 + 42 3 H 1 6.198890 5.044290 22.417000 1.00 1.0079 + 43 3 H 1 6.154080 2.515080 30.160300 1.00 1.0079 + 44 3 H 1 5.619880 5.796950 30.113800 1.00 1.0079 + 45 3 H 1 7.819140 3.583730 11.232400 1.00 1.0079 + 46 3 H 1 7.901440 5.946750 27.259700 1.00 1.0079 + 47 3 H 1 7.914150 6.770960 21.431800 1.00 1.0079 + 48 3 H 1 6.608970 5.263300 27.964000 1.00 1.0079 + 49 3 H 1 2.363930 4.825250 19.992500 1.00 1.0079 + 50 3 H 1 2.945180 0.763929 19.801900 1.00 1.0079 + 51 3 H 1 1.566490 6.642650 28.215500 1.00 1.0079 + 52 3 H 1 5.718950 5.198960 12.314700 1.00 1.0079 + 53 3 H 1 7.909680 5.811100 12.745100 1.00 1.0079 + 54 3 H 1 5.880110 2.429970 32.855800 1.00 1.0079 + 55 3 H 1 3.320320 3.923890 19.250700 1.00 1.0079 + 56 3 H 1 5.482380 1.511290 34.110700 1.00 1.0079 + 57 3 H 1 8.395200 7.123790 20.010500 1.00 1.0079 + 58 3 H 1 3.075890 0.848378 18.158300 1.00 1.0079 + 59 3 H 1 1.231690 7.188990 25.600500 1.00 1.0079 + 60 3 H 1 0.303601 0.375479 16.664000 1.00 1.0079 + 61 3 H 1 1.790370 3.330880 14.205100 1.00 1.0079 + 62 3 H 1 2.780440 6.003410 34.221500 1.00 1.0079 + 63 3 H 1 4.926090 7.813100 17.368000 1.00 1.0079 + 64 3 H 1 1.042400 7.897760 15.594200 1.00 1.0079 + 65 3 H 1 5.023140 0.380817 12.198800 1.00 1.0079 + 66 3 H 1 3.892800 7.911460 11.992500 1.00 1.0079 + 67 3 H 1 0.174405 7.494680 28.253500 1.00 1.0079 + 68 3 H 1 1.761340 6.303020 24.480700 1.00 1.0079 + 69 3 H 1 0.496777 4.273490 16.265900 1.00 1.0079 + 70 3 H 1 1.032160 5.167430 17.289200 1.00 1.0079 + 71 3 H 1 5.867890 8.364160 28.494400 1.00 1.0079 + 72 3 H 1 5.202250 7.904460 27.244800 1.00 1.0079 + 73 3 H 1 7.490880 7.276510 17.119300 1.00 1.0079 + 74 3 H 1 7.037670 6.488150 18.359000 1.00 1.0079 + 75 3 H 1 0.840109 4.699380 13.828300 1.00 1.0079 + 76 3 H 1 2.216580 5.664870 22.132400 1.00 1.0079 + 77 3 H 1 7.653140 1.512160 12.847400 1.00 1.0079 + 78 3 H 1 0.758159 1.406950 11.459400 1.00 1.0079 + 79 3 H 1 4.824370 4.831340 35.904600 1.00 1.0079 + 80 3 H 1 4.604640 8.009510 30.864800 1.00 1.0079 + 81 3 H 1 7.673980 0.894675 29.387800 1.00 1.0079 + 82 3 H 1 7.705090 2.320980 28.615900 1.00 1.0079 + 83 3 H 1 2.726650 7.890510 13.549100 1.00 1.0079 + 84 3 H 1 6.360430 4.500020 19.065200 1.00 1.0079 + 85 3 H 1 7.936260 4.734700 18.903400 1.00 1.0079 + 86 3 H 1 3.317600 2.287100 27.319300 1.00 1.0079 + 87 3 H 1 7.399870 7.853040 30.095500 1.00 1.0079 + 88 3 H 1 7.954440 4.706340 34.054900 1.00 1.0079 + 89 3 H 1 0.592326 2.704670 30.022900 1.00 1.0079 + 90 3 H 1 1.822710 6.589940 20.980300 1.00 1.0079 + 91 3 H 1 1.099110 2.723880 33.604600 1.00 1.0079 + 92 3 H 1 5.473840 6.895440 21.533200 1.00 1.0079 + 93 3 H 1 5.351070 5.665960 14.076400 1.00 1.0079 + 94 3 H 1 7.121550 2.419870 26.174300 1.00 1.0079 + 95 3 H 1 7.308230 3.757060 26.948100 1.00 1.0079 + 96 3 H 1 0.706245 7.383180 33.408400 1.00 1.0079 + 97 3 H 1 7.633500 7.501150 33.427700 1.00 1.0079 + 98 3 H 1 3.200390 3.811850 35.331700 1.00 1.0079 + 99 3 H 1 4.296090 3.467720 34.317400 1.00 1.0079 + 100 3 H 1 4.395070 0.337303 22.875800 1.00 1.0079 + 101 3 H 1 4.321720 8.294250 24.407100 1.00 1.0079 + 102 3 H 1 5.430410 2.754150 18.849100 1.00 1.0079 + 103 3 H 1 5.432680 3.259540 17.359300 1.00 1.0079 + 104 3 H 1 4.990700 5.979630 28.739500 1.00 1.0079 + 105 3 H 1 3.941110 0.558654 29.256500 1.00 1.0079 + 106 3 H 1 1.045250 3.780920 23.450500 1.00 1.0079 + 107 3 H 1 8.378820 4.437570 22.685900 1.00 1.0079 + 108 3 H 1 2.015190 6.713890 11.023500 1.00 1.0079 + 109 3 H 1 0.539704 5.314780 11.810500 1.00 1.0079 + 110 3 H 1 7.270480 3.493890 35.914800 1.00 1.0079 + 111 3 H 1 5.384830 7.649310 32.200700 1.00 1.0079 + 112 3 H 1 6.027370 1.143370 24.520600 1.00 1.0079 + 113 3 H 1 7.601410 1.057830 24.051600 1.00 1.0079 + 114 3 H 1 1.272770 3.902640 31.724300 1.00 1.0079 + 115 3 H 1 1.696590 4.794390 32.947100 1.00 1.0079 + 116 3 H 1 4.191230 1.679670 30.286400 1.00 1.0079 + 117 3 H 1 5.174050 3.694740 29.981200 1.00 1.0079 + 118 3 H 1 5.609910 6.656660 25.489700 1.00 1.0079 + 119 3 H 1 4.001300 6.436610 25.647200 1.00 1.0079 + 120 3 H 1 3.782950 6.024270 14.546100 1.00 1.0079 + 121 3 H 1 6.777760 1.006490 18.904200 1.00 1.0079 + 122 3 H 1 5.752300 0.449664 20.050300 1.00 1.0079 + 123 3 H 1 0.004540 8.393440 22.286000 1.00 1.0079 + 124 3 H 1 0.948099 8.213180 23.538400 1.00 1.0079 + 125 3 H 1 3.001460 5.266570 29.653000 1.00 1.0079 + 126 3 H 1 1.801520 4.536750 29.374600 1.00 1.0079 + 127 3 H 1 3.479130 3.951680 25.935200 1.00 1.0079 + 128 3 H 1 3.013080 3.918820 24.559300 1.00 1.0079 + 129 3 H 1 2.745460 2.826020 20.934900 1.00 1.0079 + 130 3 H 1 3.894520 2.854330 21.866600 1.00 1.0079 + 131 3 H 1 5.041030 4.018410 24.262600 1.00 1.0079 + 132 3 H 1 6.257420 3.111840 23.687600 1.00 1.0079 + 133 3 H 1 2.789790 7.382890 33.494500 1.00 1.0079 + 134 3 H 1 3.964150 7.162940 21.364600 1.00 1.0079 + 135 3 H 1 5.806410 1.496810 15.284400 1.00 1.0079 + 136 3 H 1 4.375090 2.093000 14.888600 1.00 1.0079 + 137 3 H 1 0.575598 0.998240 35.913700 1.00 1.0079 + 138 3 H 1 2.279520 0.969842 34.596300 1.00 1.0079 + 139 3 H 1 5.980310 0.117152 13.822000 1.00 1.0079 + 140 3 H 1 7.279060 8.415660 14.872600 1.00 1.0079 + 141 3 H 1 2.873130 6.927220 17.154100 1.00 1.0079 + 142 3 H 1 1.521010 7.180220 17.929500 1.00 1.0079 + 143 3 H 1 0.156304 1.406130 33.773900 1.00 1.0079 + 144 3 H 1 3.423820 3.646070 27.983200 1.00 1.0079 + 145 3 H 1 4.480720 0.338486 16.368400 1.00 1.0079 + 146 3 H 1 3.776620 6.117530 10.670700 1.00 1.0079 + 147 3 H 1 5.624640 1.675040 36.051100 1.00 1.0079 + 148 3 H 1 1.999590 2.197570 36.287900 1.00 1.0079 + 149 3 H 1 7.279420 5.022490 9.602130 1.00 1.0079 + 150 3 H 1 2.133960 2.426080 30.025800 1.00 1.0079 + 151 3 H 1 0.878684 3.544010 9.509750 1.00 1.0079 + 152 3 H 1 4.221730 1.408070 10.647200 1.00 1.0079 + 153 3 H 1 5.224540 2.810440 9.581820 1.00 1.0079 + 154 3 H 1 5.312060 7.374120 9.595880 1.00 1.0079 + 155 3 H 1 1.712440 4.276030 10.609900 1.00 1.0079 + 156 3 H 1 4.843790 3.115410 37.663000 1.00 1.0079 + 157 3 H 1 7.133540 5.238240 37.567600 1.00 1.0079 + 158 3 H 1 4.190790 6.028960 36.566800 1.00 1.0079 + 159 3 H 1 7.210180 6.722060 35.863500 1.00 1.0079 + 160 3 H 1 7.622660 1.916680 36.463300 1.00 1.0079 + 161 3 H 1 6.258920 6.606300 11.977300 1.00 1.0079 + 162 3 H 1 2.761360 8.233730 35.557200 1.00 1.0079 + 163 3 H 1 2.102020 6.416760 36.574300 1.00 1.0079 + 164 3 H 1 5.245290 7.613990 37.497500 1.00 1.0079 + 165 3 H 1 7.707750 8.191270 36.366200 1.00 1.0079 + 166 3 H 1 4.187600 1.013170 35.917300 1.00 1.0079 + 167 3 H 1 8.503010 5.193570 35.499700 1.00 1.0079 + 168 3 H 1 1.395290 4.383040 36.496000 1.00 1.0079 + 169 3 H 1 2.297900 2.343840 10.698300 1.00 1.0079 + 170 3 H 1 7.905590 7.288510 10.923900 1.00 1.0079 + 171 3 H 1 1.854000 0.064567 10.943000 1.00 1.0079 + 172 3 H 1 7.182260 0.658034 9.558690 1.00 1.0079 + 173 3 H 1 5.214100 6.506150 34.125300 1.00 1.0079 + 174 3 H 1 5.755130 7.638980 35.140400 1.00 1.0079 + 175 3 H 1 0.734180 1.767030 26.768200 1.00 1.0079 + 176 3 H 1 1.283890 7.186610 13.235600 1.00 1.0079 + 177 3 H 1 1.604350 0.625366 27.114200 1.00 1.0079 + 178 3 H 1 3.953020 4.557310 10.812500 1.00 1.0079 + 179 3 H 1 1.841440 1.888620 25.316500 1.00 1.0079 + 180 3 H 1 1.101530 3.128700 37.760900 1.00 1.0079 + 181 3 H 1 6.534040 2.872540 11.206300 1.00 1.0079 + 182 3 H 1 3.964340 3.372420 13.975900 1.00 1.0079 + 183 3 H 1 1.562420 1.625050 23.828700 1.00 1.0079 + 184 3 H 1 0.937763 7.504530 37.647200 1.00 1.0079 + 185 3 H 1 3.430890 2.911990 12.590900 1.00 1.0079 + 186 3 H 1 0.100028 2.648560 13.280600 1.00 1.0079 + 187 3 H 1 1.072450 1.449550 18.529000 1.00 1.0079 + 188 3 H 1 0.439810 2.699390 17.964500 1.00 1.0079 + 189 4 O 8 2.961710 5.124160 0.189070 6.00 15.9994 + 190 4 O 8 0.771144 1.004600 2.220810 6.00 15.9994 + 191 4 O 8 2.867570 3.013000 2.202010 6.00 15.9994 + 192 4 O 8 6.833890 0.488006 14.217800 6.00 15.9994 + 193 4 O 8 7.204350 1.008780 0.271000 6.00 15.9994 + 194 4 O 8 4.990710 2.016630 15.679800 6.00 15.9994 + 195 4 O 8 5.276940 5.321920 29.329800 6.00 15.9994 + 196 4 O 8 0.644149 5.274050 2.042290 6.00 15.9994 + 197 4 O 8 5.099210 0.893161 2.243930 6.00 15.9994 + 198 4 O 8 7.085170 7.257200 1.998070 6.00 15.9994 + 199 4 O 8 2.999070 7.288220 2.080810 6.00 15.9994 + 200 4 O 8 5.028260 5.167280 2.207510 6.00 15.9994 + 201 4 O 8 2.706890 0.883313 0.233754 6.00 15.9994 + 202 4 O 8 4.751470 7.078880 25.542600 6.00 15.9994 + 203 4 O 8 7.067910 5.263490 38.542300 6.00 15.9994 + 204 4 O 8 7.124540 3.165410 2.089340 6.00 15.9994 + 205 4 O 8 0.707124 7.146870 38.540100 6.00 15.9994 + 206 4 O 8 3.087110 0.427154 34.931600 6.00 15.9994 + 207 4 O 8 2.146010 6.492140 17.786600 6.00 15.9994 + 208 4 O 8 0.747010 7.278970 4.221060 6.00 15.9994 + 209 4 O 8 0.795137 3.187720 4.410500 6.00 15.9994 + 210 4 O 8 7.130100 5.246080 4.265090 6.00 15.9994 + 211 4 O 8 7.108660 3.132690 6.515250 6.00 15.9994 + 212 4 O 8 0.375206 5.869770 12.621000 6.00 15.9994 + 213 4 O 8 2.879070 3.061360 6.456280 6.00 15.9994 + 214 4 O 8 7.261630 0.918413 8.585390 6.00 15.9994 + 215 4 O 8 5.125700 7.300610 31.318900 6.00 15.9994 + 216 4 O 8 7.049070 5.142840 8.635820 6.00 15.9994 + 217 4 O 8 0.620773 5.193980 6.590650 6.00 15.9994 + 218 4 O 8 2.762920 0.932001 8.575630 6.00 15.9994 + 219 4 O 8 5.135840 3.169620 8.627520 6.00 15.9994 + 220 4 O 8 2.887180 5.124850 8.295050 6.00 15.9994 + 221 4 O 8 1.060120 4.143720 32.619800 6.00 15.9994 + 222 4 O 8 0.744789 2.943880 8.688430 6.00 15.9994 + 223 4 O 8 4.998490 7.381080 8.668580 6.00 15.9994 + 224 4 O 8 4.184560 8.015280 16.732200 6.00 15.9994 + 225 4 O 8 6.890640 1.582510 24.568200 6.00 15.9994 + 226 4 O 8 7.615990 2.799780 26.981300 6.00 15.9994 + 227 4 O 8 0.760173 4.607610 22.949500 6.00 15.9994 + 228 4 O 8 4.998400 5.118560 6.400550 6.00 15.9994 + 229 4 O 8 5.099390 7.229940 4.274480 6.00 15.9994 + 230 4 O 8 8.470920 8.041400 33.381000 6.00 15.9994 + 231 4 O 8 2.843630 5.112450 4.275520 6.00 15.9994 + 232 4 O 8 2.794060 0.807156 4.366620 6.00 15.9994 + 233 4 O 8 3.792800 4.207400 34.671500 6.00 15.9994 + 234 4 O 8 4.861620 7.567900 21.156000 6.00 15.9994 + 235 4 O 8 5.053560 0.840494 6.436600 6.00 15.9994 + 236 4 O 8 7.172150 0.986709 4.387570 6.00 15.9994 + 237 4 O 8 4.943720 2.983220 4.327410 6.00 15.9994 + 238 4 O 8 2.946110 7.396450 6.345970 6.00 15.9994 + 239 4 O 8 5.082770 3.426710 18.248700 6.00 15.9994 + 240 4 O 8 0.812978 0.971389 6.438180 6.00 15.9994 + 241 4 O 8 7.137550 7.307100 6.383680 6.00 15.9994 + 242 4 O 8 3.478570 0.958035 30.006700 6.00 15.9994 + 243 4 O 8 4.265470 0.565433 23.841900 6.00 15.9994 + 244 4 O 8 4.946070 7.395590 38.421500 6.00 15.9994 + 245 4 O 8 3.948160 3.072260 27.386700 6.00 15.9994 + 246 4 O 8 5.704470 3.930300 23.549600 6.00 15.9994 + 247 4 O 8 5.060370 5.483540 36.631000 6.00 15.9994 + 248 4 O 8 0.894651 3.843200 14.332800 6.00 15.9994 + 249 4 O 8 6.980220 3.568430 10.759000 6.00 15.9994 + 250 4 O 8 1.444220 3.103110 30.327400 6.00 15.9994 + 251 4 O 8 2.854380 3.181940 10.641800 6.00 15.9994 + 252 4 O 8 7.518300 8.116820 29.160000 6.00 15.9994 + 253 4 O 8 7.155680 4.876260 19.457600 6.00 15.9994 + 254 4 O 8 2.306920 2.960800 36.768900 6.00 15.9994 + 255 4 O 8 7.700610 2.011000 29.535900 6.00 15.9994 + 256 4 O 8 7.029280 2.764150 36.613700 6.00 15.9994 + 257 4 O 8 7.583580 5.065860 34.917500 6.00 15.9994 + 258 4 O 8 8.380060 2.060230 12.527100 6.00 15.9994 + 259 4 O 8 0.334416 1.764690 17.989800 6.00 15.9994 + 260 4 O 8 2.611570 6.244830 21.448900 6.00 15.9994 + 261 4 O 8 6.855600 7.276180 17.858000 6.00 15.9994 + 262 4 O 8 3.382580 2.702680 13.570800 6.00 15.9994 + 263 4 O 8 4.930770 7.975590 28.159000 6.00 15.9994 + 264 4 O 8 1.571900 2.359600 24.440700 6.00 15.9994 + 265 4 O 8 0.304014 4.550860 17.139700 6.00 15.9994 + 266 4 O 8 1.834000 7.202260 24.837300 6.00 15.9994 + 267 4 O 8 1.721180 1.547720 26.936300 6.00 15.9994 + 268 4 O 8 4.471590 8.226770 12.720000 6.00 15.9994 + 269 4 O 8 5.516820 7.440450 34.204800 6.00 15.9994 + 270 4 O 8 0.205106 8.051200 16.058600 6.00 15.9994 + 271 4 O 8 2.364770 6.512750 33.503100 6.00 15.9994 + 272 4 O 8 5.327960 2.879340 30.551800 6.00 15.9994 + 273 4 O 8 0.703309 3.085930 0.062619 6.00 15.9994 + 274 4 O 8 2.504540 0.614667 18.919200 6.00 15.9994 + 275 4 O 8 0.940087 7.117510 27.637800 6.00 15.9994 + 276 4 O 8 5.113780 3.098690 38.573600 6.00 15.9994 + 277 4 O 8 0.780725 4.740940 10.423900 6.00 15.9994 + 278 4 O 8 3.240540 2.228810 21.516200 6.00 15.9994 + 279 4 O 8 3.543700 4.522780 25.061500 6.00 15.9994 + 280 4 O 8 5.231160 1.310220 10.530900 6.00 15.9994 + 281 4 O 8 2.415010 5.187820 28.942700 6.00 15.9994 + 282 4 O 8 7.066310 7.457840 10.491500 6.00 15.9994 + 283 4 O 8 0.368771 0.367397 23.077100 6.00 15.9994 + 284 4 O 8 6.148430 1.289440 19.668700 6.00 15.9994 + 285 4 O 8 2.686260 7.270310 10.655400 6.00 15.9994 + 286 4 O 8 4.527220 5.345150 14.583300 6.00 15.9994 + 287 4 O 8 4.437800 5.412440 10.593600 6.00 15.9994 + 288 4 O 8 0.819409 2.006100 34.240800 6.00 15.9994 + 289 4 O 8 1.896670 7.575920 13.930000 6.00 15.9994 + 290 4 O 8 1.381970 0.931575 10.803900 6.00 15.9994 + 291 4 O 8 6.649320 5.692530 21.869100 6.00 15.9994 + 292 4 O 8 6.906960 7.480220 36.384500 6.00 15.9994 + 293 4 O 8 7.100410 5.306390 27.068500 6.00 15.9994 + 294 4 O 8 2.424960 4.009620 19.502800 6.00 15.9994 + 295 4 O 8 0.807042 5.157930 36.705000 6.00 15.9994 + 296 4 O 8 0.091167 7.265980 20.934600 6.00 15.9994 + 297 4 O 8 4.914290 1.088110 36.581900 6.00 15.9994 + 298 4 O 8 5.825060 2.428650 33.838900 6.00 15.9994 + 299 4 O 8 6.186320 5.961810 12.773200 6.00 15.9994 + 300 4 O 8 2.714060 7.179650 36.687600 6.00 15.9994 + 301 4 O 8 0.255691 0.716359 36.786400 6.00 15.9994 + 302 4 O 8 0.759642 7.411320 8.300850 6.00 15.9994 + + + + + SCF PARAMETERS Density guess: RESTART + -------------------------------------------------------- + max_scf: 50 + max_scf_history: 0 + max_diis: 4 + -------------------------------------------------------- + eps_scf: 3.00E-07 + eps_scf_history: 0.00E+00 + eps_diis: 1.00E-01 + eps_eigval: 1.00E-05 + -------------------------------------------------------- + level_shift [a.u.]: 0.00 + -------------------------------------------------------- + Outer loop SCF in use + No variables optimised in outer loop + eps_scf 3.00E-07 + max_scf 15 + No outer loop optimization + step_size 5.00E-01 + + PW_GRID| Information for grid number 1 + PW_GRID| Grid distributed over 96 processors + PW_GRID| Real space group dimensions 96 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 600.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -90 89 Points: 180 + PW_GRID| Bounds 2 -90 89 Points: 180 + PW_GRID| Bounds 3 -405 404 Points: 810 + PW_GRID| Volume element (a.u.^3) 0.7238E-03 Volume (a.u.^3) 18994.9215 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 273375.0 273420 273240 + PW_GRID| G-Rays 1518.8 1519 1518 + PW_GRID| Real Space Points 273375.0 291600 145800 + + PW_GRID| Information for grid number 2 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 96 processors + PW_GRID| Real space group dimensions 96 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 200.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -54 53 Points: 108 + PW_GRID| Bounds 2 -54 53 Points: 108 + PW_GRID| Bounds 3 -240 239 Points: 480 + PW_GRID| Volume element (a.u.^3) 0.3393E-02 Volume (a.u.^3) 18994.9215 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 58320.0 59184 57240 + PW_GRID| G-Rays 540.0 548 530 + PW_GRID| Real Space Points 58320.0 103680 51840 + + PW_GRID| Information for grid number 3 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 96 processors + PW_GRID| Real space group dimensions 8 12 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 66.7 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -30 29 Points: 60 + PW_GRID| Bounds 2 -30 29 Points: 60 + PW_GRID| Bounds 3 -135 134 Points: 270 + PW_GRID| Volume element (a.u.^3) 0.1954E-01 Volume (a.u.^3) 18994.9215 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 10125.0 10440 9780 + PW_GRID| G-Rays 168.8 174 163 + PW_GRID| Real Space Points 10125.0 10800 9450 + + PW_GRID| Information for grid number 4 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 96 processors + PW_GRID| Real space group dimensions 8 12 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 22.2 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -18 17 Points: 36 + PW_GRID| Bounds 2 -18 17 Points: 36 + PW_GRID| Bounds 3 -80 79 Points: 160 + PW_GRID| Volume element (a.u.^3) 0.9160E-01 Volume (a.u.^3) 18994.9215 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 2160.0 2484 1728 + PW_GRID| G-Rays 60.0 69 48 + PW_GRID| Real Space Points 2160.0 2400 1920 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 1 + RS_GRID| Bounds 1 -90 89 Points: 180 + RS_GRID| Bounds 2 -90 89 Points: 180 + RS_GRID| Bounds 3 -405 404 Points: 810 + RS_GRID| Real space distribution over 4 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 35 + RS_GRID| Real space distribution over 24 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 35 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 115.0 115 115 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 103.8 104 103 + + RS_GRID| Information for grid number 2 + RS_GRID| Bounds 1 -54 53 Points: 108 + RS_GRID| Bounds 2 -54 53 Points: 108 + RS_GRID| Bounds 3 -240 239 Points: 480 + RS_GRID| Real space distribution over 4 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 30 + RS_GRID| Real space distribution over 24 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 30 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 87.0 87 87 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 80.0 80 80 + + RS_GRID| Information for grid number 3 + RS_GRID| Bounds 1 -30 29 Points: 60 + RS_GRID| Bounds 2 -30 29 Points: 60 + RS_GRID| Bounds 3 -135 134 Points: 270 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 4 + RS_GRID| Bounds 1 -18 17 Points: 36 + RS_GRID| Bounds 2 -18 17 Points: 36 + RS_GRID| Bounds 3 -80 79 Points: 160 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + Spin 1 + + Number of electrons: 756 + Number of occupied orbitals: 756 + Number of molecular orbitals: 756 + + Spin 2 + + Number of electrons: 756 + Number of occupied orbitals: 756 + Number of molecular orbitals: 756 + + Number of orbital functions: 3262 + Number of independent orbital functions: 3262 + + Extrapolation method: initial_guess + + *** WARNING in qs_initial_guess.F:280 :: User requested to restart the *** + *** wavefunction from the file named: DPGEN-RESTART.wfn. This file does *** + *** not exist. Please check the existence of the file or change properly *** + *** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues *** + *** using ATOMIC GUESS. *** + + + Atomic guess: The first density matrix is obtained in terms of atomic orbitals + and electronic configurations assigned to each atomic kind + + Guess for atomic kind: Al + + Electronic structure + Total number of core electrons 10.00 + Total number of valence electrons 15.00 + Total number of electrons 25.00 + Multiplicity quartet + Alpha Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 5.00 + Beta Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 2.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 3.04992 -142.792613309736 + 2 9.38670 -141.393967195469 + 3 0.493816 -143.914365551236 + 4 0.902072E-01 -143.922741133468 + 5 0.330034E-01 -143.923385186826 + 6 0.879178E-01 -143.922868243225 + 7 0.635733E-01 -143.923519213985 + 8 0.696867E-01 -143.923481182864 + 9 0.161759 -143.922720130419 + 10 0.686786E-02 -143.923663275204 + 11 0.106180E-01 -143.923658166179 + 12 0.846532E-02 -143.923661997206 + 13 0.903049E-02 -143.923660604258 + 14 0.886428E-02 -143.923660808485 + 15 0.582658E-02 -143.923666909339 + 16 0.380707E-02 -143.923670276375 + 17 0.622896E-02 -143.923671738055 + 18 0.636438E-02 -143.923671691135 + 19 0.656526E-02 -143.923671598138 + 20 0.655799E-02 -143.923671596368 + 21 0.601183E-02 -143.923671841808 + 22 0.125136E-02 -143.923673161271 + 23 0.129934E-02 -143.923673165713 + 24 0.130220E-02 -143.923673164896 + 25 0.130974E-02 -143.923673162226 + 26 0.131719E-02 -143.923673159449 + 27 0.117247E-02 -143.923673208735 + 28 0.100055E-02 -143.923673397633 + 29 0.100449E-02 -143.923673397635 + 30 0.100480E-02 -143.923673397614 + 31 0.100566E-02 -143.923673397551 + 32 0.100716E-02 -143.923673397438 + 33 0.673413E-03 -143.923673417919 + 34 0.205773E-03 -143.923673434453 + 35 0.205780E-03 -143.923673434452 + 36 0.205802E-03 -143.923673434451 + 37 0.205852E-03 -143.923673434448 + 38 0.206136E-03 -143.923673434431 + 39 0.216122E-03 -143.923673439497 + 40 0.158451E-03 -143.923673440264 + 41 0.158465E-03 -143.923673440263 + 42 0.158473E-03 -143.923673440264 + 43 0.158473E-03 -143.923673440264 + 44 0.158081E-03 -143.923673440268 + 45 0.106295E-03 -143.923673440768 + 46 0.324777E-04 -143.923673441180 + 47 0.324758E-04 -143.923673441180 + 48 0.324750E-04 -143.923673441180 + 49 0.324759E-04 -143.923673441180 + 50 0.325435E-04 -143.923673441180 + No convergence within maximum number of iterations + + Energy components [Hartree] Total Energy :: -143.923673441180 + Band Energy :: -34.750628451159 + Kinetic Energy :: 82.204907789880 + Potential Energy :: -226.128581231060 + Virial (-V/T) :: 2.750791738725 + Core Energy :: -243.507792497973 + XC Energy :: -14.037196260317 + Coulomb Energy :: 113.621315317111 + Total Pseudopotential Energy :: -325.740769048217 + Local Pseudopotential Energy :: -294.653926123523 + Nonlocal Pseudopotential Energy :: -31.086842924694 + Confinement :: 0.280687603640 + + Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV] + + 1 alpha 0 1.000 -4.644931 -126.394991 + 1 beta 0 1.000 -4.506275 -122.621982 + + 1 alpha 1 3.000 -3.155520 -85.866070 + 1 beta 1 3.000 -3.021384 -82.216045 + + 1 alpha 2 5.000 -1.043107 -28.384388 + 1 beta 2 2.000 -0.926587 -25.213717 + + + Total Electron Density at R=0: 0.000416 + + Guess for atomic kind: Co + + Electronic structure + Total number of core electrons 10.00 + Total number of valence electrons 15.00 + Total number of electrons 25.00 + Multiplicity quartet + Alpha Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 2.00 + Beta Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 5.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 3.04992 -142.792613309736 + 2 9.38670 -141.393967195469 + 3 0.493816 -143.914365551236 + 4 0.902072E-01 -143.922741133468 + 5 0.330034E-01 -143.923385186826 + 6 0.879178E-01 -143.922868243225 + 7 0.635733E-01 -143.923519213985 + 8 0.696867E-01 -143.923481182864 + 9 0.161759 -143.922720130419 + 10 0.686786E-02 -143.923663275204 + 11 0.106180E-01 -143.923658166179 + 12 0.846532E-02 -143.923661997206 + 13 0.903049E-02 -143.923660604258 + 14 0.886428E-02 -143.923660808485 + 15 0.582658E-02 -143.923666909339 + 16 0.380707E-02 -143.923670276375 + 17 0.622896E-02 -143.923671738055 + 18 0.636438E-02 -143.923671691135 + 19 0.656526E-02 -143.923671598138 + 20 0.655799E-02 -143.923671596368 + 21 0.601183E-02 -143.923671841808 + 22 0.125136E-02 -143.923673161271 + 23 0.129934E-02 -143.923673165713 + 24 0.130220E-02 -143.923673164896 + 25 0.130974E-02 -143.923673162226 + 26 0.131719E-02 -143.923673159449 + 27 0.117247E-02 -143.923673208735 + 28 0.100055E-02 -143.923673397633 + 29 0.100449E-02 -143.923673397635 + 30 0.100480E-02 -143.923673397614 + 31 0.100566E-02 -143.923673397551 + 32 0.100716E-02 -143.923673397438 + 33 0.673413E-03 -143.923673417919 + 34 0.205773E-03 -143.923673434453 + 35 0.205780E-03 -143.923673434452 + 36 0.205802E-03 -143.923673434451 + 37 0.205852E-03 -143.923673434448 + 38 0.206136E-03 -143.923673434431 + 39 0.216122E-03 -143.923673439497 + 40 0.158451E-03 -143.923673440264 + 41 0.158465E-03 -143.923673440263 + 42 0.158473E-03 -143.923673440264 + 43 0.158473E-03 -143.923673440264 + 44 0.158081E-03 -143.923673440268 + 45 0.106295E-03 -143.923673440768 + 46 0.324777E-04 -143.923673441180 + 47 0.324758E-04 -143.923673441180 + 48 0.324750E-04 -143.923673441180 + 49 0.324759E-04 -143.923673441180 + 50 0.325435E-04 -143.923673441180 + No convergence within maximum number of iterations + + Energy components [Hartree] Total Energy :: -143.923673441180 + Band Energy :: -34.750628451159 + Kinetic Energy :: 82.204907789880 + Potential Energy :: -226.128581231060 + Virial (-V/T) :: 2.750791738725 + Core Energy :: -243.507792497973 + XC Energy :: -14.037196260317 + Coulomb Energy :: 113.621315317111 + Total Pseudopotential Energy :: -325.740769048217 + Local Pseudopotential Energy :: -294.653926123523 + Nonlocal Pseudopotential Energy :: -31.086842924694 + Confinement :: 0.280687603640 + + Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV] + + 1 alpha 0 1.000 -4.506275 -122.621982 + 1 beta 0 1.000 -4.644931 -126.394991 + + 1 alpha 1 3.000 -3.021384 -82.216045 + 1 beta 1 3.000 -3.155520 -85.866070 + + 1 alpha 2 2.000 -0.926587 -25.213717 + 1 beta 2 5.000 -1.043107 -28.384388 + + + Total Electron Density at R=0: 0.000416 + + Guess for atomic kind: H + + Electronic structure + Total number of core electrons 0.00 + Total number of valence electrons 1.00 + Total number of electrons 1.00 + Multiplicity not specified + S 1.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.250972E-02 -0.375256815885 + 2 0.570752E-04 -0.375258666164 + 3 0.832405E-09 -0.375258667122 + + Energy components [Hartree] Total Energy :: -0.375258667122 + Band Energy :: -0.076317618391 + Kinetic Energy :: 0.771356566341 + Potential Energy :: -1.146615233463 + Virial (-V/T) :: 1.486491829455 + Core Energy :: -0.456090715790 + XC Energy :: -0.314218627334 + Coulomb Energy :: 0.395050676003 + Total Pseudopotential Energy :: -1.238482237174 + Local Pseudopotential Energy :: -1.238482237174 + Nonlocal Pseudopotential Energy :: 0.000000000000 + Confinement :: 0.110349550431 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 1.000 -0.076318 -2.076708 + + + Total Electron Density at R=0: 0.425022 + + Guess for atomic kind: O + + Electronic structure + Total number of core electrons 2.00 + Total number of valence electrons 6.00 + Total number of electrons 8.00 + Multiplicity not specified + S [ 2.00] 2.00 + P 4.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.702811 -15.577904332270 + 2 0.612408 -15.588447180504 + 3 0.955344E-02 -15.655871208406 + 4 0.223754E-02 -15.655885053552 + 5 0.157183E-02 -15.655885461027 + 6 0.124953E-02 -15.655885607150 + 7 0.312011E-06 -15.655885858066 + + Energy components [Hartree] Total Energy :: -15.655885858066 + Band Energy :: -2.983128125584 + Kinetic Energy :: 11.754765134683 + Potential Energy :: -27.410650992749 + Virial (-V/T) :: 2.331875684345 + Core Energy :: -26.153522949071 + XC Energy :: -3.157392363346 + Coulomb Energy :: 13.655029454351 + Total Pseudopotential Energy :: -37.943026860963 + Local Pseudopotential Energy :: -39.220419683052 + Nonlocal Pseudopotential Energy :: 1.277392822089 + Confinement :: 0.347387772086 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.861522 -23.443215 + + 1 1 4.000 -0.315021 -8.572154 + + + Total Electron Density at R=0: 0.000093 + + Spin 1 + Re-scaling the density matrix to get the right number of electrons for spin 1 + # Electrons Trace(P) Scaling factor + 756 716.000 1.056 + + Spin 2 + Re-scaling the density matrix to get the right number of electrons for spin 2 + # Electrons Trace(P) Scaling factor + 756 716.000 1.056 + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 3.1 0.02810212 -7457.4351580507 -7.46E+03 + 2 OT LS 0.83E-01 1.8 -7618.7710694284 + 3 OT CG 0.83E-01 3.4 0.00636647 -7618.2185401772 -1.61E+02 + 4 OT LS 0.33E+00 1.8 -7631.1028706834 + 5 OT CG 0.33E+00 3.4 0.00358973 -7657.5447589502 -3.93E+01 + 6 OT LS 0.26E+00 1.7 -7665.3110799172 + 7 OT CG 0.26E+00 3.4 0.00478039 -7665.7834064179 -8.24E+00 + 8 OT LS 0.33E+00 1.7 -7683.7420994201 + 9 OT CG 0.33E+00 3.4 0.00332067 -7684.7111054093 -1.89E+01 + 10 OT LS 0.31E+00 1.7 -7693.2876223544 + 11 OT CG 0.31E+00 3.4 0.00233919 -7693.3577252495 -8.65E+00 + 12 OT LS 0.51E+00 1.7 -7698.9656639509 + 13 OT CG 0.51E+00 3.4 0.00280091 -7700.0662956310 -6.71E+00 + 14 OT LS 0.29E+00 1.7 -7702.6237189557 + 15 OT CG 0.29E+00 3.4 0.00220070 -7705.6215361384 -5.56E+00 + 16 OT LS 0.39E+00 1.7 -7709.8898890845 + 17 OT CG 0.39E+00 3.4 0.00179639 -7710.2071319986 -4.59E+00 + 18 OT LS 0.53E+00 1.7 -7714.1666386195 + 19 OT CG 0.53E+00 3.4 0.00168715 -7714.4518024724 -4.24E+00 + 20 OT LS 0.43E+00 1.7 -7717.3291478621 + 21 OT CG 0.43E+00 3.4 0.00140602 -7717.4513083344 -3.00E+00 + 22 OT LS 0.48E+00 1.8 -7719.7703408236 + 23 OT CG 0.48E+00 3.4 0.00124909 -7719.7927390022 -2.34E+00 + 24 OT LS 0.49E+00 1.8 -7721.7055930953 + 25 OT CG 0.49E+00 3.4 0.00104646 -7721.7089800161 -1.92E+00 + 26 OT LS 0.49E+00 1.8 -7723.0403498153 + 27 OT CG 0.49E+00 3.4 0.00098535 -7723.0405466772 -1.33E+00 + 28 OT LS 0.49E+00 1.7 -7724.2095733689 + 29 OT CG 0.49E+00 3.4 0.00084313 -7724.2096344594 -1.17E+00 + 30 OT LS 0.52E+00 1.7 -7725.1162664079 + 31 OT CG 0.52E+00 3.4 0.00076263 -7725.1184371803 -9.09E-01 + 32 OT LS 0.46E+00 1.8 -7725.7737301788 + 33 OT CG 0.46E+00 3.4 0.00070350 -7725.7823312963 -6.64E-01 + 34 OT LS 0.56E+00 1.8 -7726.4470094323 + 35 OT CG 0.56E+00 3.4 0.00064876 -7726.4688224263 -6.86E-01 + 36 OT LS 0.47E+00 1.7 -7726.9436539757 + 37 OT CG 0.47E+00 3.4 0.00058170 -7726.9612013170 -4.92E-01 + 38 OT LS 0.55E+00 1.7 -7727.4110886109 + 39 OT CG 0.55E+00 3.4 0.00054549 -7727.4196917213 -4.58E-01 + 40 OT LS 0.48E+00 1.8 -7727.7626539042 + 41 OT CG 0.48E+00 3.4 0.00048955 -7727.7704108755 -3.51E-01 + 42 OT LS 0.55E+00 1.7 -7728.0907123790 + 43 OT CG 0.55E+00 3.4 0.00047772 -7728.0963861697 -3.26E-01 + 44 OT LS 0.48E+00 1.7 -7728.3597506557 + 45 OT CG 0.48E+00 3.4 0.00042894 -7728.3660588153 -2.70E-01 + 46 OT LS 0.54E+00 1.7 -7728.6092488488 + 47 OT CG 0.54E+00 3.4 0.00042442 -7728.6126781879 -2.47E-01 + 48 OT LS 0.53E+00 1.8 -7728.8480369769 + 49 OT CG 0.53E+00 3.4 0.00039936 -7728.8481910915 -2.36E-01 + 50 OT LS 0.55E+00 1.7 -7729.0646873724 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -1512.0000000000 0.0000000000 + Core density on regular grids: 1512.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000239243369 + Self energy of the core charge distribution: -14128.69773293553044 + Core Hamiltonian energy: 4019.68880194058966 + Hartree energy: 3434.21476142080064 + Exchange-correlation energy: -1056.13298464055651 + Dispersion energy: -0.85277942413643 + + DFT+U energy: 2.71524387404235 + + Total energy: -7729.06468737235718 + + outer SCF iter = 1 RMS gradient = 0.40E-03 energy = -7729.0646873724 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 5.6 0.00122807 -7729.0649722487 -2.17E-01 + 2 OT LS 0.99E-01 1.7 -7729.4204685397 + 3 OT CG 0.99E-01 3.4 0.00165708 -7729.4343551159 -3.69E-01 + 4 OT LS 0.60E-01 1.8 -7729.6706945187 + 5 OT CG 0.60E-01 3.4 0.00193177 -7729.8416052171 -4.07E-01 + 6 OT LS 0.45E-01 1.8 -7730.2132320207 + 7 OT CG 0.45E-01 3.4 0.00184656 -7730.2573168813 -4.16E-01 + 8 OT LS 0.38E-01 1.7 -7730.5641269088 + 9 OT CG 0.38E-01 3.4 0.00157155 -7730.5743365684 -3.17E-01 + 10 OT LS 0.39E-01 1.7 -7730.8142448000 + 11 OT CG 0.39E-01 3.4 0.00124925 -7730.8145454957 -2.40E-01 + 12 OT LS 0.54E-01 1.7 -7731.0075896009 + 13 OT CG 0.54E-01 3.4 0.00115150 -7731.0236381318 -2.09E-01 + 14 OT LS 0.45E-01 1.8 -7731.1659489428 + 15 OT CG 0.45E-01 3.4 0.00098373 -7731.1715417801 -1.48E-01 + 16 OT LS 0.66E-01 1.7 -7731.3128078068 + 17 OT CG 0.66E-01 3.4 0.00105240 -7731.3278131414 -1.56E-01 + 18 OT LS 0.54E-01 1.8 -7731.4692042879 + 19 OT CG 0.54E-01 3.4 0.00089338 -7731.4754220136 -1.48E-01 + 20 OT LS 0.58E-01 1.7 -7731.5892041585 + 21 OT CG 0.58E-01 3.4 0.00082802 -7731.5896587753 -1.14E-01 + 22 OT LS 0.59E-01 1.7 -7731.6894860003 + 23 OT CG 0.59E-01 3.4 0.00076456 -7731.6895181408 -9.99E-02 + 24 OT LS 0.59E-01 1.7 -7731.7750652016 + 25 OT CG 0.59E-01 3.4 0.00072110 -7731.7750675554 -8.55E-02 + 26 OT LS 0.70E-01 1.8 -7731.8630031531 + 27 OT CG 0.70E-01 3.4 0.00074076 -7731.8649942057 -8.99E-02 + 28 OT LS 0.60E-01 1.7 -7731.9429518815 + 29 OT CG 0.60E-01 3.4 0.00067867 -7731.9455390107 -8.05E-02 + 30 OT LS 0.64E-01 1.8 -7732.0175262717 + 31 OT CG 0.64E-01 3.4 0.00063071 -7732.0177717915 -7.22E-02 + 32 OT LS 0.62E-01 1.7 -7732.0778589082 + 33 OT CG 0.62E-01 3.4 0.00060898 -7732.0779468589 -6.02E-02 + 34 OT LS 0.70E-01 1.7 -7732.1406136242 + 35 OT CG 0.70E-01 3.4 0.00060531 -7732.1413598329 -6.34E-02 + 36 OT LS 0.66E-01 1.7 -7732.2004526052 + 37 OT CG 0.66E-01 3.4 0.00058296 -7732.2006719767 -5.93E-02 + 38 OT LS 0.65E-01 1.7 -7732.2551241985 + 39 OT CG 0.65E-01 3.4 0.00055719 -7732.2551388216 -5.45E-02 + 40 OT LS 0.63E-01 1.7 -7732.3029928428 + 41 OT CG 0.63E-01 3.4 0.00052367 -7732.3030821092 -4.79E-02 + 42 OT LS 0.66E-01 1.7 -7732.3472878200 + 43 OT CG 0.66E-01 3.4 0.00050985 -7732.3473498699 -4.43E-02 + 44 OT LS 0.66E-01 1.7 -7732.3896578216 + 45 OT CG 0.66E-01 3.4 0.00048633 -7732.3896569220 -4.23E-02 + 46 OT LS 0.66E-01 1.7 -7732.4277933791 + 47 OT CG 0.66E-01 3.4 0.00045956 -7732.4278010638 -3.81E-02 + 48 OT LS 0.66E-01 1.7 -7732.4621616015 + 49 OT CG 0.66E-01 3.4 0.00043147 -7732.4621612072 -3.44E-02 + 50 OT LS 0.65E-01 1.7 -7732.4917262923 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -1512.0000000000 0.0000000000 + Core density on regular grids: 1512.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000239243369 + Self energy of the core charge distribution: -14128.69773293553044 + Core Hamiltonian energy: 4016.95971197794370 + Hartree energy: 3437.05009726644312 + Exchange-correlation energy: -1057.64009463223738 + Dispersion energy: -0.85277942413643 + + DFT+U energy: 0.68906906282677 + + Total energy: -7732.49172629225632 + + outer SCF iter = 2 RMS gradient = 0.43E-03 energy = -7732.4917262923 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 5.6 0.00044000 -7732.4917486737 -2.96E-02 + 2 OT LS 0.42E-01 1.7 -7732.4952003062 + 3 OT CG 0.42E-01 3.3 0.00047483 -7732.5117418030 -2.00E-02 + 4 OT LS 0.80E-01 1.7 -7732.5461641109 + 5 OT CG 0.80E-01 3.4 0.00071128 -7732.5562575810 -4.45E-02 + 6 OT LS 0.44E-01 1.7 -7732.5723075218 + 7 OT CG 0.44E-01 3.4 0.00049969 -7732.6107701819 -5.45E-02 + 8 OT LS 0.46E-01 1.7 -7732.6391261910 + 9 OT CG 0.46E-01 3.4 0.00034773 -7732.6392042254 -2.84E-02 + 10 OT LS 0.44E-01 1.7 -7732.6522875894 + 11 OT CG 0.44E-01 3.4 0.00024700 -7732.6523179234 -1.31E-02 + 12 OT LS 0.55E-01 1.7 -7732.6602694553 + 13 OT CG 0.55E-01 3.4 0.00021515 -7732.6606037068 -8.29E-03 + 14 OT LS 0.47E-01 1.7 -7732.6657949166 + 15 OT CG 0.47E-01 3.4 0.00020408 -7732.6659560034 -5.35E-03 + 16 OT LS 0.53E-01 1.7 -7732.6713537634 + 17 OT CG 0.53E-01 3.4 0.00021324 -7732.6714335524 -5.48E-03 + 18 OT LS 0.57E-01 1.7 -7732.6777975981 + 19 OT CG 0.57E-01 3.4 0.00021344 -7732.6778222160 -6.39E-03 + 20 OT LS 0.62E-01 1.7 -7732.6846844227 + 21 OT CG 0.62E-01 3.4 0.00020379 -7732.6847162107 -6.89E-03 + 22 OT LS 0.53E-01 1.8 -7732.6900305747 + 23 OT CG 0.53E-01 3.4 0.00018584 -7732.6901611581 -5.44E-03 + 24 OT LS 0.51E-01 1.7 -7732.6944869026 + 25 OT CG 0.51E-01 3.4 0.00017582 -7732.6944974934 -4.34E-03 + 26 OT LS 0.54E-01 1.8 -7732.6985620820 + 27 OT CG 0.54E-01 3.4 0.00015417 -7732.6985694998 -4.07E-03 + 28 OT LS 0.61E-01 1.7 -7732.7020733297 + 29 OT CG 0.61E-01 3.4 0.00014172 -7732.7021213639 -3.55E-03 + 30 OT LS 0.60E-01 1.8 -7732.7050834756 + 31 OT CG 0.60E-01 3.4 0.00013768 -7732.7050840661 -2.96E-03 + 32 OT LS 0.49E-01 1.8 -7732.7072231995 + 33 OT CG 0.49E-01 3.4 0.00012256 -7732.7073515021 -2.27E-03 + 34 OT LS 0.57E-01 1.8 -7732.7094118166 + 35 OT CG 0.57E-01 3.4 0.00011118 -7732.7094552300 -2.10E-03 + 36 OT LS 0.58E-01 1.7 -7732.7112109558 + 37 OT CG 0.58E-01 3.4 0.00010232 -7732.7112112658 -1.76E-03 + 38 OT LS 0.50E-01 1.8 -7732.7124695434 + 39 OT CG 0.50E-01 3.4 0.00009141 -7732.7125006712 -1.29E-03 + 40 OT LS 0.51E-01 1.7 -7732.7135485193 + 41 OT CG 0.51E-01 3.4 0.00008129 -7732.7135488270 -1.05E-03 + 42 OT LS 0.58E-01 1.7 -7732.7144752519 + 43 OT CG 0.58E-01 3.4 0.00007536 -7732.7144880826 -9.39E-04 + 44 OT LS 0.54E-01 1.7 -7732.7152415139 + 45 OT CG 0.54E-01 3.4 0.00007068 -7732.7152449597 -7.57E-04 + 46 OT LS 0.54E-01 1.8 -7732.7159152989 + 47 OT CG 0.54E-01 3.4 0.00006513 -7732.7159153236 -6.70E-04 + 48 OT LS 0.54E-01 1.7 -7732.7164830260 + 49 OT CG 0.54E-01 3.4 0.00005909 -7732.7164830321 -5.68E-04 + 50 OT LS 0.51E-01 1.8 -7732.7169199664 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -1512.0000000000 0.0000000000 + Core density on regular grids: 1512.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000239243369 + Self energy of the core charge distribution: -14128.69773293553044 + Core Hamiltonian energy: 4016.64516980690360 + Hartree energy: 3437.41335551075235 + Exchange-correlation energy: -1057.73803396397307 + Dispersion energy: -0.85277942413643 + + DFT+U energy: 0.51309864713360 + + Total energy: -7732.71691996641675 + + outer SCF iter = 3 RMS gradient = 0.59E-04 energy = -7732.7169199664 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 5.5 0.00005932 -7732.7169218506 -4.39E-04 + 2 OT LS 0.27E-01 1.7 -7732.7162791758 + 3 OT CG 0.27E-01 3.3 0.00004987 -7732.7171590896 -2.37E-04 + 4 OT LS 0.81E-01 1.7 -7732.7174380778 + 5 OT CG 0.81E-01 3.3 0.00006310 -7732.7176577444 -4.99E-04 + 6 OT LS 0.54E-01 1.7 -7732.7180411736 + 7 OT CG 0.54E-01 3.3 0.00005988 -7732.7181834341 -5.26E-04 + 8 OT LS 0.49E-01 1.7 -7732.7186093948 + 9 OT CG 0.49E-01 3.3 0.00005551 -7732.7186137659 -4.30E-04 + 10 OT LS 0.52E-01 1.7 -7732.7190060594 + 11 OT CG 0.52E-01 3.3 0.00005463 -7732.7190075162 -3.94E-04 + 12 OT LS 0.50E-01 1.7 -7732.7193724231 + 13 OT CG 0.50E-01 3.3 0.00005343 -7732.7193731315 -3.66E-04 + 14 OT LS 0.56E-01 1.7 -7732.7197623691 + 15 OT CG 0.56E-01 3.3 0.00005740 -7732.7197671821 -3.94E-04 + 16 OT LS 0.60E-01 1.7 -7732.7202488465 + 17 OT CG 0.60E-01 3.3 0.00006248 -7732.7202501746 -4.83E-04 + 18 OT LS 0.55E-01 1.7 -7732.7207727205 + 19 OT CG 0.55E-01 3.3 0.00006504 -7732.7207774729 -5.27E-04 + 20 OT LS 0.53E-01 1.7 -7732.7213243632 + 21 OT CG 0.53E-01 3.3 0.00006690 -7732.7213257845 -5.48E-04 + 22 OT LS 0.52E-01 1.7 -7732.7218904490 + 23 OT CG 0.52E-01 3.3 0.00006320 -7732.7218910675 -5.65E-04 + 24 OT LS 0.53E-01 1.7 -7732.7224113122 + 25 OT CG 0.53E-01 3.3 0.00005908 -7732.7224116313 -5.21E-04 + 26 OT LS 0.49E-01 1.7 -7732.7228269656 + 27 OT CG 0.49E-01 3.3 0.00005474 -7732.7228305543 -4.19E-04 + 28 OT LS 0.50E-01 1.7 -7732.7232003606 + 29 OT CG 0.50E-01 3.3 0.00005191 -7732.7232005786 -3.70E-04 + 30 OT LS 0.51E-01 1.7 -7732.7235405162 + 31 OT CG 0.51E-01 3.4 0.00005009 -7732.7235406593 -3.40E-04 + 32 OT LS 0.51E-01 1.7 -7732.7238545597 + 33 OT CG 0.51E-01 3.3 0.00004833 -7732.7238545885 -3.14E-04 + 34 OT LS 0.48E-01 1.7 -7732.7241314846 + 35 OT CG 0.48E-01 3.4 0.00004514 -7732.7241322852 -2.78E-04 + 36 OT LS 0.56E-01 1.7 -7732.7244074084 + 37 OT CG 0.56E-01 3.3 0.00004476 -7732.7244124448 -2.80E-04 + 38 OT LS 0.53E-01 1.7 -7732.7246752844 + 39 OT CG 0.53E-01 3.3 0.00004460 -7732.7246758634 -2.63E-04 + 40 OT LS 0.51E-01 1.7 -7732.7249238936 + 41 OT CG 0.51E-01 3.3 0.00004101 -7732.7249245955 -2.49E-04 + 42 OT LS 0.56E-01 1.7 -7732.7251540798 + 43 OT CG 0.56E-01 3.3 0.00003918 -7732.7251559302 -2.31E-04 + 44 OT LS 0.50E-01 1.7 -7732.7253440124 + 45 OT CG 0.50E-01 3.3 0.00003747 -7732.7253463099 -1.90E-04 + 46 OT LS 0.53E-01 1.7 -7732.7255292879 + 47 OT CG 0.53E-01 3.3 0.00003552 -7732.7255297269 -1.83E-04 + 48 OT LS 0.53E-01 1.7 -7732.7256942076 + 49 OT CG 0.53E-01 3.3 0.00003193 -7732.7256942088 -1.64E-04 + 50 OT LS 0.51E-01 1.7 -7732.7258209835 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -1511.9999999748 0.0000000252 + Core density on regular grids: 1512.0000000000 -0.0000000000 + Total charge density on r-space grids: 0.0000000251 + Total charge density g-space grids: 0.0000000251 + + Overlap energy of the core charge distribution: 0.00000239243369 + Self energy of the core charge distribution: -14128.69773293553044 + Core Hamiltonian energy: 4016.65560464291957 + Hartree energy: 3437.40651462958522 + Exchange-correlation energy: -1057.74732700589834 + Dispersion energy: -0.85277942413643 + + DFT+U energy: 0.50989671714404 + + Total energy: -7732.72582098348266 + + outer SCF iter = 4 RMS gradient = 0.32E-04 energy = -7732.7258209835 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 5.4 0.00003233 -7732.7258213076 -1.27E-04 + 2 OT LS 0.27E-01 1.7 -7732.7256230431 + 3 OT CG 0.27E-01 3.3 0.00002762 -7732.7258909564 -6.96E-05 + 4 OT LS 0.77E-01 1.7 -7732.7259746896 + 5 OT CG 0.77E-01 3.3 0.00003433 -7732.7260352425 -1.44E-04 + 6 OT LS 0.48E-01 1.7 -7732.7261217346 + 7 OT CG 0.48E-01 3.3 0.00003164 -7732.7261735627 -1.38E-04 + 8 OT LS 0.41E-01 1.7 -7732.7262737400 + 9 OT CG 0.41E-01 3.4 0.00002684 -7732.7262759710 -1.02E-04 + 10 OT LS 0.39E-01 1.7 -7732.7263449218 + 11 OT CG 0.39E-01 3.3 0.00002271 -7732.7263452059 -6.92E-05 + 12 OT LS 0.41E-01 1.7 -7732.7263976126 + 13 OT CG 0.41E-01 3.3 0.00001925 -7732.7263977862 -5.26E-05 + 14 OT LS 0.47E-01 1.7 -7732.7264402617 + 15 OT CG 0.47E-01 3.3 0.00001668 -7732.7264409189 -4.31E-05 + 16 OT LS 0.48E-01 1.7 -7732.7264735945 + 17 OT CG 0.48E-01 3.3 0.00001548 -7732.7264735972 -3.27E-05 + 18 OT LS 0.50E-01 1.7 -7732.7265032999 + 19 OT CG 0.50E-01 3.3 0.00001597 -7732.7265033916 -2.98E-05 + 20 OT LS 0.55E-01 1.7 -7732.7265376667 + 21 OT CG 0.55E-01 3.3 0.00001735 -7732.7265378910 -3.45E-05 + 22 OT LS 0.58E-01 1.7 -7732.7265809060 + 23 OT CG 0.58E-01 3.3 0.00002000 -7732.7265810354 -4.31E-05 + 24 OT LS 0.53E-01 1.7 -7732.7266323100 + 25 OT CG 0.53E-01 3.3 0.00002206 -7732.7266328997 -5.19E-05 + 26 OT LS 0.54E-01 1.7 -7732.7266969526 + 27 OT CG 0.54E-01 3.3 0.00002409 -7732.7266969624 -6.41E-05 + 28 OT LS 0.51E-01 1.7 -7732.7267699733 + 29 OT CG 0.51E-01 3.4 0.00002505 -7732.7267701360 -7.32E-05 + 30 OT LS 0.50E-01 1.7 -7732.7268478908 + 31 OT CG 0.50E-01 3.4 0.00002540 -7732.7268479254 -7.78E-05 + 32 OT LS 0.47E-01 1.7 -7732.7269219791 + 33 OT CG 0.47E-01 3.3 0.00002464 -7732.7269224252 -7.45E-05 + 34 OT LS 0.51E-01 1.7 -7732.7269979618 + 35 OT CG 0.51E-01 3.3 0.00002495 -7732.7269983800 -7.60E-05 + 36 OT LS 0.51E-01 1.7 -7732.7270763304 + 37 OT CG 0.51E-01 3.3 0.00002674 -7732.7270763300 -7.79E-05 + 38 OT LS 0.48E-01 1.7 -7732.7271599819 + 39 OT CG 0.48E-01 3.3 0.00002587 -7732.7271604062 -8.41E-05 + 40 OT LS 0.59E-01 1.7 -7732.7272537280 + 41 OT CG 0.59E-01 3.4 0.00002928 -7732.7272568891 -9.65E-05 + 42 OT LS 0.51E-01 1.7 -7732.7273612531 + 43 OT CG 0.51E-01 3.3 0.00003044 -7732.7273642154 -1.07E-04 + 44 OT LS 0.52E-01 1.7 -7732.7274808898 + 45 OT CG 0.52E-01 3.4 0.00003073 -7732.7274808622 -1.17E-04 + 46 OT LS 0.51E-01 1.7 -7732.7275973954 + 47 OT CG 0.51E-01 3.3 0.00003420 -7732.7275974481 -1.17E-04 + 48 OT LS 0.50E-01 1.7 -7732.7277390447 + 49 OT CG 0.50E-01 3.3 0.00003437 -7732.7277392318 -1.42E-04 + 50 OT LS 0.47E-01 1.7 -7732.7278748317 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -1512.0000090882 -0.0000090882 + Core density on regular grids: 1512.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000090882 + Total charge density g-space grids: -0.0000090882 + + Overlap energy of the core charge distribution: 0.00000239243369 + Self energy of the core charge distribution: -14128.69773293553044 + Core Hamiltonian energy: 4016.64238455346731 + Hartree energy: 3437.41412368791316 + Exchange-correlation energy: -1057.74515525350057 + Dispersion energy: -0.85277942413643 + + DFT+U energy: 0.51128214765234 + + Total energy: -7732.72787483170032 + + outer SCF iter = 5 RMS gradient = 0.34E-04 energy = -7732.7278748317 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 5.4 0.00003379 -7732.7278753187 -1.36E-04 + 2 OT LS 0.30E-01 1.7 -7732.7277285758 + 3 OT CG 0.30E-01 3.3 0.00003188 -7732.7279606440 -8.53E-05 + 4 OT LS 0.75E-01 1.7 -7732.7280812729 + 5 OT CG 0.75E-01 3.3 0.00003804 -7732.7281484379 -1.88E-04 + 6 OT LS 0.50E-01 1.7 -7732.7282855164 + 7 OT CG 0.50E-01 3.3 0.00003712 -7732.7283282081 -1.80E-04 + 8 OT LS 0.59E-01 1.7 -7732.7285243315 + 9 OT CG 0.59E-01 3.3 0.00003930 -7732.7285288168 -2.01E-04 + 10 OT LS 0.50E-01 1.7 -7732.7287152213 + 11 OT CG 0.50E-01 3.3 0.00003891 -7732.7287210542 -1.92E-04 + 12 OT LS 0.53E-01 1.7 -7732.7289191290 + 13 OT CG 0.53E-01 3.3 0.00003881 -7732.7289196415 -1.99E-04 + 14 OT LS 0.53E-01 1.7 -7732.7291167430 + 15 OT CG 0.53E-01 3.3 0.00003710 -7732.7291167434 -1.97E-04 + 16 OT LS 0.43E-01 1.7 -7732.7292543051 + 17 OT CG 0.43E-01 3.3 0.00003366 -7732.7292626055 -1.46E-04 + 18 OT LS 0.55E-01 1.7 -7732.7294089119 + 19 OT CG 0.55E-01 3.3 0.00003591 -7732.7294161906 -1.54E-04 + 20 OT LS 0.57E-01 1.7 -7732.7295974140 + 21 OT CG 0.57E-01 3.3 0.00003760 -7732.7295975804 -1.81E-04 + 22 OT LS 0.51E-01 1.7 -7732.7297695208 + 23 OT CG 0.51E-01 3.3 0.00003609 -7732.7297728882 -1.75E-04 + 24 OT LS 0.52E-01 1.7 -7732.7299376276 + 25 OT CG 0.52E-01 3.3 0.00003622 -7732.7299376788 -1.65E-04 + 26 OT LS 0.52E-01 1.7 -7732.7301042757 + 27 OT CG 0.52E-01 3.3 0.00003458 -7732.7301042764 -1.67E-04 + 28 OT LS 0.49E-01 1.7 -7732.7302482145 + 29 OT CG 0.49E-01 3.3 0.00003219 -7732.7302486357 -1.44E-04 + 30 OT LS 0.49E-01 1.7 -7732.7303753553 + 31 OT CG 0.49E-01 3.3 0.00003148 -7732.7303753742 -1.27E-04 + 32 OT LS 0.55E-01 1.7 -7732.7305083742 + 33 OT CG 0.55E-01 3.3 0.00003064 -7732.7305096370 -1.34E-04 + 34 OT LS 0.52E-01 1.7 -7732.7306289051 + 35 OT CG 0.52E-01 3.3 0.00003090 -7732.7306293838 -1.20E-04 + 36 OT LS 0.57E-01 1.7 -7732.7307619156 + 37 OT CG 0.57E-01 3.3 0.00003384 -7732.7307628462 -1.33E-04 + 38 OT LS 0.54E-01 1.7 -7732.7309144965 + 39 OT CG 0.54E-01 3.4 0.00003544 -7732.7309149131 -1.52E-04 + 40 OT LS 0.55E-01 1.7 -7732.7310836966 + 41 OT CG 0.55E-01 3.4 0.00003616 -7732.7310837084 -1.69E-04 + 42 OT LS 0.57E-01 1.7 -7732.7312671400 + 43 OT CG 0.57E-01 3.4 0.00003802 -7732.7312674550 -1.84E-04 + 44 OT LS 0.54E-01 1.7 -7732.7314590902 + 45 OT CG 0.54E-01 3.4 0.00003723 -7732.7314597599 -1.92E-04 + 46 OT LS 0.56E-01 1.7 -7732.7316493093 + 47 OT CG 0.56E-01 3.4 0.00003810 -7732.7316494125 -1.90E-04 + 48 OT LS 0.49E-01 1.7 -7732.7318197218 + 49 OT CG 0.49E-01 3.4 0.00003888 -7732.7318233793 -1.74E-04 + 50 OT LS 0.77E-01 1.7 -7732.7320704526 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -1512.0000000000 0.0000000000 + Core density on regular grids: 1512.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000239243369 + Self energy of the core charge distribution: -14128.69773293553044 + Core Hamiltonian energy: 4016.66401977063197 + Hartree energy: 3437.39999770714348 + Exchange-correlation energy: -1057.75345816817935 + Dispersion energy: -0.85277942413643 + + DFT+U energy: 0.50788020499482 + + Total energy: -7732.73207045264371 + + outer SCF iter = 6 RMS gradient = 0.39E-04 energy = -7732.7320704526 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 5.5 0.00005064 -7732.7321055697 -2.82E-04 + 2 OT LS 0.24E-01 1.7 -7732.7314600003 + 3 OT CG 0.24E-01 3.3 0.00003454 -7732.7322599823 -1.54E-04 + 4 OT LS 0.55E-01 1.7 -7732.7323720132 + 5 OT CG 0.55E-01 3.3 0.00003562 -7732.7324232166 -1.63E-04 + 6 OT LS 0.50E-01 1.7 -7732.7325761041 + 7 OT CG 0.50E-01 3.3 0.00003518 -7732.7325782984 -1.55E-04 + 8 OT LS 0.56E-01 1.7 -7732.7327473482 + 9 OT CG 0.56E-01 3.3 0.00003870 -7732.7327497286 -1.71E-04 + 10 OT LS 0.54E-01 1.7 -7732.7329478032 + 11 OT CG 0.54E-01 3.3 0.00003981 -7732.7329482440 -1.99E-04 + 12 OT LS 0.47E-01 1.7 -7732.7331295207 + 13 OT CG 0.47E-01 3.3 0.00003760 -7732.7331330783 -1.85E-04 + 14 OT LS 0.52E-01 1.7 -7732.7333129634 + 15 OT CG 0.52E-01 3.3 0.00004039 -7732.7333144284 -1.81E-04 + 16 OT LS 0.56E-01 1.7 -7732.7335373569 + 17 OT CG 0.56E-01 3.3 0.00004446 -7732.7335382612 -2.24E-04 + 18 OT LS 0.46E-01 1.7 -7732.7337501831 + 19 OT CG 0.46E-01 3.3 0.00004369 -7732.7337611020 -2.23E-04 + 20 OT LS 0.51E-01 1.7 -7732.7339969447 + 21 OT CG 0.51E-01 3.3 0.00004507 -7732.7339989077 -2.38E-04 + 22 OT LS 0.54E-01 1.7 -7732.7342683279 + 23 OT CG 0.54E-01 3.3 0.00004633 -7732.7342691245 -2.70E-04 + 24 OT LS 0.49E-01 1.7 -7732.7345206027 + 25 OT CG 0.49E-01 3.4 0.00004335 -7732.7345248557 -2.56E-04 + 26 OT LS 0.49E-01 1.7 -7732.7347498279 + 27 OT CG 0.49E-01 3.4 0.00004155 -7732.7347498060 -2.25E-04 + 28 OT LS 0.51E-01 1.7 -7732.7349643893 + 29 OT CG 0.51E-01 3.4 0.00004065 -7732.7349645761 -2.15E-04 + 30 OT LS 0.46E-01 1.7 -7732.7351497364 + 31 OT CG 0.46E-01 3.4 0.00003849 -7732.7351518248 -1.87E-04 + 32 OT LS 0.45E-01 1.7 -7732.7353169195 + 33 OT CG 0.45E-01 3.4 0.00003478 -7732.7353169957 -1.65E-04 + 34 OT LS 0.41E-01 1.7 -7732.7354389201 + 35 OT CG 0.41E-01 3.4 0.00003069 -7732.7354400780 -1.23E-04 + 36 OT LS 0.46E-01 1.8 -7732.7355452028 + 37 OT CG 0.46E-01 3.4 0.00002841 -7732.7355461822 -1.06E-04 + 38 OT LS 0.51E-01 1.7 -7732.7356474113 + 39 OT CG 0.51E-01 3.3 0.00002721 -7732.7356487271 -1.03E-04 + 40 OT LS 0.48E-01 1.7 -7732.7357364893 + 41 OT CG 0.48E-01 3.3 0.00002458 -7732.7357368111 -8.81E-05 + 42 OT LS 0.43E-01 1.7 -7732.7358011681 + 43 OT CG 0.43E-01 3.3 0.00002221 -7732.7358019468 -6.51E-05 + 44 OT LS 0.49E-01 1.7 -7732.7358610135 + 45 OT CG 0.49E-01 3.3 0.00002174 -7732.7358618366 -5.99E-05 + 46 OT LS 0.46E-01 1.7 -7732.7359157544 + 47 OT CG 0.46E-01 3.3 0.00001994 -7732.7359159526 -5.41E-05 + 48 OT LS 0.48E-01 1.8 -7732.7359630404 + 49 OT CG 0.48E-01 3.3 0.00001856 -7732.7359630980 -4.71E-05 + 50 OT LS 0.47E-01 1.7 -7732.7360026158 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -1512.0000150570 -0.0000150570 + Core density on regular grids: 1512.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000150571 + Total charge density g-space grids: -0.0000150571 + + Overlap energy of the core charge distribution: 0.00000239243369 + Self energy of the core charge distribution: -14128.69773293553044 + Core Hamiltonian energy: 4016.63622318329544 + Hartree energy: 3437.42246519040236 + Exchange-correlation energy: -1057.75031532306230 + Dispersion energy: -0.85277942413643 + + DFT+U energy: 0.50613430081053 + + Total energy: -7732.73600261578849 + + outer SCF iter = 7 RMS gradient = 0.19E-04 energy = -7732.7360026158 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 5.4 0.00001715 -7732.7360026587 -3.96E-05 + 2 OT LS 0.26E-01 1.7 -7732.7359377827 + 3 OT CG 0.26E-01 3.3 0.00001485 -7732.7360220230 -1.94E-05 + 4 OT LS 0.77E-01 1.7 -7732.7360451594 + 5 OT CG 0.77E-01 3.3 0.00001980 -7732.7360635900 -4.16E-05 + 6 OT LS 0.50E-01 1.7 -7732.7360975831 + 7 OT CG 0.50E-01 3.3 0.00002018 -7732.7361117242 -4.81E-05 + 8 OT LS 0.45E-01 1.7 -7732.7361567646 + 9 OT CG 0.45E-01 3.3 0.00001874 -7732.7361572104 -4.55E-05 + 10 OT LS 0.45E-01 1.7 -7732.7361959287 + 11 OT CG 0.45E-01 3.3 0.00001670 -7732.7361959361 -3.87E-05 + 12 OT LS 0.51E-01 1.7 -7732.7362303268 + 13 OT CG 0.51E-01 3.3 0.00001610 -7732.7362308156 -3.49E-05 + 14 OT LS 0.48E-01 1.7 -7732.7362610872 + 15 OT CG 0.48E-01 3.3 0.00001471 -7732.7362612189 -3.04E-05 + 16 OT LS 0.41E-01 1.7 -7732.7362822237 + 17 OT CG 0.41E-01 3.3 0.00001260 -7732.7362828699 -2.17E-05 + 18 OT LS 0.42E-01 1.7 -7732.7362993030 + 19 OT CG 0.42E-01 3.3 0.00001156 -7732.7362993222 -1.65E-05 + 20 OT LS 0.49E-01 1.7 -7732.7363151964 + 21 OT CG 0.49E-01 3.3 0.00001160 -7732.7363155488 -1.62E-05 + 22 OT LS 0.48E-01 1.7 -7732.7363314759 + 23 OT CG 0.48E-01 3.3 0.00001096 -7732.7363314864 -1.59E-05 + 24 OT LS 0.49E-01 1.7 -7732.7363461234 + 25 OT CG 0.49E-01 3.3 0.00001111 -7732.7363461354 -1.46E-05 + 26 OT LS 0.51E-01 1.7 -7732.7363615911 + 27 OT CG 0.51E-01 3.3 0.00001123 -7732.7363616028 -1.55E-05 + 28 OT LS 0.53E-01 1.7 -7732.7363779538 + 29 OT CG 0.53E-01 3.3 0.00001195 -7732.7363779727 -1.64E-05 + 30 OT LS 0.50E-01 1.7 -7732.7363953745 + 31 OT CG 0.50E-01 3.3 0.00001199 -7732.7363954409 -1.75E-05 + 32 OT LS 0.44E-01 1.7 -7732.7364106359 + 33 OT CG 0.44E-01 3.3 0.00001158 -7732.7364109269 -1.55E-05 + 34 OT LS 0.45E-01 1.8 -7732.7364257307 + 35 OT CG 0.45E-01 3.3 0.00001181 -7732.7364257404 -1.48E-05 + 36 OT LS 0.52E-01 1.7 -7732.7364431526 + 37 OT CG 0.52E-01 3.3 0.00001204 -7732.7364434463 -1.77E-05 + 38 OT LS 0.54E-01 1.7 -7732.7364626554 + 39 OT CG 0.54E-01 3.3 0.00001187 -7732.7364626917 -1.92E-05 + 40 OT LS 0.58E-01 1.7 -7732.7364826361 + 41 OT CG 0.58E-01 3.3 0.00001317 -7732.7364827180 -2.00E-05 + 42 OT LS 0.52E-01 1.7 -7732.7365044211 + 43 OT CG 0.52E-01 3.3 0.00001363 -7732.7365047510 -2.20E-05 + 44 OT LS 0.43E-01 1.7 -7732.7365236576 + 45 OT CG 0.43E-01 3.3 0.00001234 -7732.7365244550 -1.97E-05 + 46 OT LS 0.44E-01 1.7 -7732.7365409344 + 47 OT CG 0.44E-01 3.3 0.00001143 -7732.7365409408 -1.65E-05 + 48 OT LS 0.50E-01 1.7 -7732.7365568288 + 49 OT CG 0.50E-01 3.3 0.00001167 -7732.7365570646 -1.61E-05 + 50 OT LS 0.44E-01 1.8 -7732.7365715214 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -1512.0000000011 -0.0000000011 + Core density on regular grids: 1512.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000011 + Total charge density g-space grids: -0.0000000011 + + Overlap energy of the core charge distribution: 0.00000239243369 + Self energy of the core charge distribution: -14128.69773293553044 + Core Hamiltonian energy: 4016.64743711844540 + Hartree energy: 3437.41259396097303 + Exchange-correlation energy: -1057.75221082692724 + Dispersion energy: -0.85277942413643 + + DFT+U energy: 0.50611819330350 + + Total energy: -7732.73657152144006 + + outer SCF iter = 8 RMS gradient = 0.12E-04 energy = -7732.7365715214 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 5.5 0.00001097 -7732.7365718110 -1.47E-05 + 2 OT LS 0.28E-01 1.7 -7732.7365503787 + 3 OT CG 0.28E-01 3.3 0.00000885 -7732.7365799816 -8.17E-06 + 4 OT LS 0.48E-01 1.7 -7732.7365875905 + 5 OT CG 0.48E-01 3.3 0.00000857 -7732.7365893246 -9.34E-06 + 6 OT LS 0.45E-01 1.7 -7732.7365974372 + 7 OT CG 0.45E-01 3.3 0.00000806 -7732.7365974815 -8.16E-06 + 8 OT LS 0.45E-01 1.7 -7732.7366046830 + 9 OT CG 0.45E-01 3.3 0.00000773 -7732.7366046830 -7.20E-06 + 10 OT LS 0.47E-01 1.7 -7732.7366115709 + 11 OT CG 0.47E-01 3.3 0.00000710 -7732.7366115825 -6.90E-06 + 12 OT LS 0.46E-01 1.7 -7732.7366172384 + 13 OT CG 0.46E-01 3.3 0.00000618 -7732.7366172435 -5.66E-06 + 14 OT LS 0.47E-01 1.7 -7732.7366216358 + 15 OT CG 0.47E-01 3.3 0.00000560 -7732.7366216386 -4.40E-06 + 16 OT LS 0.45E-01 1.7 -7732.7366251081 + 17 OT CG 0.45E-01 3.3 0.00000523 -7732.7366251135 -3.47E-06 + 18 OT LS 0.42E-01 1.7 -7732.7366279127 + 19 OT CG 0.42E-01 3.3 0.00000484 -7732.7366279289 -2.82E-06 + 20 OT LS 0.43E-01 1.7 -7732.7366304337 + 21 OT CG 0.43E-01 3.3 0.00000471 -7732.7366304372 -2.51E-06 + 22 OT LS 0.46E-01 1.7 -7732.7366329321 + 23 OT CG 0.46E-01 3.3 0.00000437 -7732.7366329384 -2.50E-06 + 24 OT LS 0.43E-01 1.7 -7732.7366349567 + 25 OT CG 0.43E-01 3.3 0.00000372 -7732.7366349644 -2.03E-06 + 26 OT LS 0.46E-01 1.7 -7732.7366365234 + 27 OT CG 0.46E-01 3.3 0.00000336 -7732.7366365293 -1.56E-06 + 28 OT LS 0.47E-01 1.7 -7732.7366378292 + 29 OT CG 0.47E-01 3.3 0.00000319 -7732.7366378296 -1.30E-06 + 30 OT LS 0.51E-01 1.7 -7732.7366390920 + 31 OT CG 0.51E-01 3.3 0.00000329 -7732.7366391002 -1.27E-06 + 32 OT LS 0.48E-01 1.7 -7732.7366403677 + 33 OT CG 0.48E-01 3.3 0.00000337 -7732.7366403728 -1.27E-06 + 34 OT LS 0.48E-01 1.7 -7732.7366417172 + 35 OT CG 0.48E-01 3.3 0.00000350 -7732.7366417172 -1.34E-06 + 36 OT LS 0.49E-01 1.7 -7732.7366431939 + 37 OT CG 0.49E-01 3.3 0.00000365 -7732.7366431943 -1.48E-06 + 38 OT LS 0.51E-01 1.7 -7732.7366448753 + 39 OT CG 0.51E-01 3.3 0.00000376 -7732.7366448788 -1.68E-06 + 40 OT LS 0.49E-01 1.7 -7732.7366465896 + 41 OT CG 0.49E-01 3.3 0.00000358 -7732.7366465926 -1.71E-06 + 42 OT LS 0.47E-01 1.7 -7732.7366480690 + 43 OT CG 0.47E-01 3.3 0.00000345 -7732.7366480728 -1.48E-06 + 44 OT LS 0.44E-01 1.7 -7732.7366493549 + 45 OT CG 0.44E-01 3.3 0.00000340 -7732.7366493603 -1.29E-06 + 46 OT LS 0.45E-01 1.7 -7732.7366506506 + 47 OT CG 0.45E-01 3.3 0.00000322 -7732.7366506519 -1.29E-06 + 48 OT LS 0.43E-01 1.7 -7732.7366517636 + 49 OT CG 0.43E-01 3.3 0.00000262 -7732.7366517657 -1.11E-06 + 50 OT LS 0.35E-01 1.7 -7732.7366523192 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -1512.0000000001 -0.0000000001 + Core density on regular grids: 1512.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000239243369 + Self energy of the core charge distribution: -14128.69773293553044 + Core Hamiltonian energy: 4016.63570506047381 + Hartree energy: 3437.42243009623689 + Exchange-correlation energy: -1057.75043294182751 + Dispersion energy: -0.85277942413643 + + DFT+U energy: 0.50615543317347 + + Total energy: -7732.73665231917767 + + outer SCF iter = 9 RMS gradient = 0.26E-05 energy = -7732.7366523192 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 5.3 0.00000225 -7732.7366523547 -5.89E-07 + 2 OT LS 0.32E-01 1.7 -7732.7366518237 + 3 OT CG 0.32E-01 3.3 0.00000204 -7732.7366527495 -3.95E-07 + 4 OT LS 0.59E-01 1.7 -7732.7366532279 + 5 OT CG 0.59E-01 3.3 0.00000232 -7732.7366533626 -6.13E-07 + 6 OT LS 0.48E-01 1.7 -7732.7366539561 + 7 OT CG 0.48E-01 3.3 0.00000228 -7732.7366539947 -6.32E-07 + 8 OT LS 0.43E-01 1.7 -7732.7366545451 + 9 OT CG 0.43E-01 3.3 0.00000215 -7732.7366545509 -5.56E-07 + 10 OT LS 0.46E-01 1.7 -7732.7366550694 + 11 OT CG 0.46E-01 3.3 0.00000204 -7732.7366550707 -5.20E-07 + 12 OT LS 0.49E-01 1.7 -7732.7366555673 + 13 OT CG 0.49E-01 3.3 0.00000201 -7732.7366555693 -4.99E-07 + 14 OT LS 0.47E-01 1.7 -7732.7366560370 + 15 OT CG 0.47E-01 3.3 0.00000189 -7732.7366560374 -4.68E-07 + 16 OT LS 0.45E-01 1.7 -7732.7366564306 + 17 OT CG 0.45E-01 3.3 0.00000173 -7732.7366564316 -3.94E-07 + 18 OT LS 0.43E-01 1.7 -7732.7366567509 + 19 OT CG 0.43E-01 3.3 0.00000160 -7732.7366567514 -3.20E-07 + 20 OT LS 0.43E-01 1.7 -7732.7366570230 + 21 OT CG 0.43E-01 3.3 0.00000150 -7732.7366570231 -2.72E-07 + 22 OT LS 0.46E-01 1.7 -7732.7366572771 + 23 OT CG 0.46E-01 3.3 0.00000140 -7732.7366572781 -2.55E-07 + 24 OT LS 0.50E-01 1.7 -7732.7366575151 + 25 OT CG 0.50E-01 3.3 0.00000139 -7732.7366575166 -2.39E-07 + 26 OT LS 0.53E-01 1.7 -7732.7366577710 + 27 OT CG 0.53E-01 3.3 0.00000147 -7732.7366577723 -2.56E-07 + 28 OT LS 0.56E-01 1.7 -7732.7366580690 + 29 OT CG 0.56E-01 3.3 0.00000160 -7732.7366580696 -2.97E-07 + 30 OT LS 0.48E-01 1.7 -7732.7366583661 + 31 OT CG 0.48E-01 3.3 0.00000155 -7732.7366583735 -3.04E-07 + 32 OT LS 0.44E-01 1.7 -7732.7366586325 + 33 OT CG 0.44E-01 3.3 0.00000151 -7732.7366586348 -2.61E-07 + 34 OT LS 0.45E-01 1.7 -7732.7366588862 + 35 OT CG 0.45E-01 3.3 0.00000151 -7732.7366588862 -2.51E-07 + 36 OT LS 0.47E-01 1.7 -7732.7366591473 + 37 OT CG 0.47E-01 3.3 0.00000146 -7732.7366591477 -2.62E-07 + 38 OT LS 0.50E-01 1.7 -7732.7366594087 + 39 OT CG 0.50E-01 3.3 0.00000142 -7732.7366594099 -2.62E-07 + 40 OT LS 0.52E-01 1.7 -7732.7366596703 + 41 OT CG 0.52E-01 3.3 0.00000145 -7732.7366596708 -2.61E-07 + 42 OT LS 0.47E-01 1.7 -7732.7366599101 + 43 OT CG 0.47E-01 3.3 0.00000141 -7732.7366599135 -2.43E-07 + 44 OT LS 0.43E-01 1.7 -7732.7366601229 + 45 OT CG 0.43E-01 3.3 0.00000132 -7732.7366601242 -2.11E-07 + 46 OT LS 0.47E-01 1.7 -7732.7366603256 + 47 OT CG 0.47E-01 3.3 0.00000124 -7732.7366603271 -2.03E-07 + 48 OT LS 0.47E-01 1.7 -7732.7366605076 + 49 OT CG 0.47E-01 3.3 0.00000115 -7732.7366605076 -1.80E-07 + 50 OT LS 0.50E-01 1.7 -7732.7366606695 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -1511.9999999997 0.0000000003 + Core density on regular grids: 1512.0000000000 -0.0000000000 + Total charge density on r-space grids: 0.0000000002 + Total charge density g-space grids: 0.0000000002 + + Overlap energy of the core charge distribution: 0.00000239243369 + Self energy of the core charge distribution: -14128.69773293553044 + Core Hamiltonian energy: 4016.63603182322095 + Hartree energy: 3437.42203978754151 + Exchange-correlation energy: -1057.75045652855715 + Dispersion energy: -0.85277942413643 + + DFT+U energy: 0.50623421556727 + + Total energy: -7732.73666066946225 + + outer SCF iter = 10 RMS gradient = 0.11E-05 energy = -7732.7366606695 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 5.4 0.00000147 -7732.7366606698 -1.62E-07 + 2 OT LS 0.24E-01 1.7 -7732.7366600997 + 3 OT CG 0.24E-01 3.3 0.00000095 -7732.7366607980 -1.28E-07 + 4 OT LS 0.53E-01 1.7 -7732.7366608808 + 5 OT CG 0.53E-01 3.3 0.00000095 -7732.7366609158 -1.18E-07 + 6 OT LS 0.51E-01 1.7 -7732.7366610295 + 7 OT CG 0.51E-01 3.3 0.00000090 -7732.7366610296 -1.14E-07 + 8 OT LS 0.52E-01 1.7 -7732.7366611337 + 9 OT CG 0.52E-01 3.3 0.00000089 -7732.7366611337 -1.04E-07 + 10 OT LS 0.54E-01 1.7 -7732.7366612375 + 11 OT CG 0.54E-01 3.3 0.00000087 -7732.7366612377 -1.04E-07 + 12 OT LS 0.52E-01 1.7 -7732.7366613341 + 13 OT CG 0.52E-01 3.3 0.00000081 -7732.7366613342 -9.65E-08 + 14 OT LS 0.52E-01 1.7 -7732.7366614197 + 15 OT CG 0.52E-01 3.3 0.00000081 -7732.7366614197 -8.54E-08 + 16 OT LS 0.48E-01 1.8 -7732.7366614977 + 17 OT CG 0.48E-01 3.3 0.00000077 -7732.7366614982 -7.85E-08 + 18 OT LS 0.50E-01 1.7 -7732.7366615708 + 19 OT CG 0.50E-01 3.3 0.00000077 -7732.7366615709 -7.27E-08 + 20 OT LS 0.53E-01 1.7 -7732.7366616479 + 21 OT CG 0.53E-01 3.3 0.00000078 -7732.7366616482 -7.73E-08 + 22 OT LS 0.54E-01 1.7 -7732.7366617292 + 23 OT CG 0.54E-01 3.3 0.00000076 -7732.7366617293 -8.11E-08 + 24 OT LS 0.49E-01 1.7 -7732.7366617977 + 25 OT CG 0.49E-01 3.3 0.00000070 -7732.7366617987 -6.94E-08 + 26 OT LS 0.51E-01 1.7 -7732.7366618596 + 27 OT CG 0.51E-01 3.3 0.00000069 -7732.7366618598 -6.10E-08 + 28 OT LS 0.52E-01 1.7 -7732.7366619211 + 29 OT CG 0.52E-01 3.3 0.00000070 -7732.7366619211 -6.14E-08 + 30 OT LS 0.55E-01 1.7 -7732.7366619873 + 31 OT CG 0.55E-01 3.3 0.00000076 -7732.7366619875 -6.64E-08 + 32 OT LS 0.56E-01 1.7 -7732.7366620671 + 33 OT CG 0.56E-01 3.3 0.00000079 -7732.7366620672 -7.97E-08 + 34 OT LS 0.58E-01 1.7 -7732.7366621559 + 35 OT CG 0.58E-01 3.3 0.00000085 -7732.7366621560 -8.88E-08 + 36 OT LS 0.55E-01 1.7 -7732.7366622543 + 37 OT CG 0.55E-01 3.3 0.00000088 -7732.7366622545 -9.85E-08 + 38 OT LS 0.54E-01 1.7 -7732.7366623564 + 39 OT CG 0.54E-01 3.3 0.00000093 -7732.7366623565 -1.02E-07 + 40 OT LS 0.50E-01 1.7 -7732.7366624629 + 41 OT CG 0.50E-01 3.3 0.00000090 -7732.7366624634 -1.07E-07 + 42 OT LS 0.54E-01 1.7 -7732.7366625708 + 43 OT CG 0.54E-01 3.3 0.00000091 -7732.7366625713 -1.08E-07 + 44 OT LS 0.58E-01 1.7 -7732.7366626880 + 45 OT CG 0.58E-01 3.3 0.00000097 -7732.7366626886 -1.17E-07 + 46 OT LS 0.47E-01 1.7 -7732.7366627935 + 47 OT CG 0.47E-01 3.3 0.00000082 -7732.7366627989 -1.10E-07 + 48 OT LS 0.55E-01 1.7 -7732.7366628870 + 49 OT CG 0.55E-01 3.3 0.00000097 -7732.7366628886 -8.98E-08 + 50 OT LS 0.93E-01 1.7 -7732.7366630681 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -1512.0000000000 0.0000000000 + Core density on regular grids: 1512.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000239243369 + Self energy of the core charge distribution: -14128.69773293553044 + Core Hamiltonian energy: 4016.63530137391035 + Hartree energy: 3437.42271991201005 + Exchange-correlation energy: -1057.75037626102039 + Dispersion energy: -0.85277942413643 + + DFT+U energy: 0.50620187421356 + + Total energy: -7732.73666306811992 + + outer SCF iter = 11 RMS gradient = 0.97E-06 energy = -7732.7366630681 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 5.3 0.00000172 -7732.7366631045 -2.16E-07 + 2 OT LS 0.21E-01 1.7 -7732.7366620940 + 3 OT CG 0.21E-01 3.3 0.00000089 -7732.7366632611 -1.57E-07 + 4 OT LS 0.43E-01 1.7 -7732.7366633245 + 5 OT CG 0.43E-01 3.3 0.00000076 -7732.7366633462 -8.51E-08 + 6 OT LS 0.56E-01 1.7 -7732.7366634231 + 7 OT CG 0.56E-01 3.3 0.00000082 -7732.7366634275 -8.13E-08 + 8 OT LS 0.51E-01 1.7 -7732.7366635123 + 9 OT CG 0.51E-01 3.3 0.00000079 -7732.7366635131 -8.56E-08 + 10 OT LS 0.54E-01 1.7 -7732.7366635956 + 11 OT CG 0.54E-01 3.3 0.00000079 -7732.7366635958 -8.27E-08 + 12 OT LS 0.51E-01 1.7 -7732.7366636755 + 13 OT CG 0.51E-01 3.3 0.00000080 -7732.7366636757 -7.99E-08 + 14 OT LS 0.48E-01 1.7 -7732.7366637509 + 15 OT CG 0.48E-01 3.3 0.00000074 -7732.7366637512 -7.54E-08 + 16 OT LS 0.52E-01 1.7 -7732.7366638207 + 17 OT CG 0.52E-01 3.3 0.00000072 -7732.7366638210 -6.98E-08 + 18 OT LS 0.54E-01 1.7 -7732.7366638897 + 19 OT CG 0.54E-01 3.3 0.00000069 -7732.7366638899 -6.89E-08 + 20 OT LS 0.51E-01 1.7 -7732.7366639495 + 21 OT CG 0.51E-01 3.3 0.00000065 -7732.7366639498 -5.99E-08 + 22 OT LS 0.50E-01 1.7 -7732.7366640021 + 23 OT CG 0.50E-01 3.3 0.00000063 -7732.7366640021 -5.22E-08 + 24 OT LS 0.52E-01 1.7 -7732.7366640533 + 25 OT CG 0.52E-01 3.3 0.00000064 -7732.7366640535 -5.14E-08 + 26 OT LS 0.53E-01 1.7 -7732.7366641067 + 27 OT CG 0.53E-01 3.3 0.00000065 -7732.7366641067 -5.32E-08 + 28 OT LS 0.55E-01 1.7 -7732.7366641628 + 29 OT CG 0.55E-01 3.3 0.00000068 -7732.7366641629 -5.62E-08 + 30 OT LS 0.59E-01 1.7 -7732.7366642297 + 31 OT CG 0.59E-01 3.3 0.00000072 -7732.7366642301 -6.72E-08 + 32 OT LS 0.53E-01 1.7 -7732.7366642962 + 33 OT CG 0.53E-01 3.3 0.00000070 -7732.7366642971 -6.70E-08 + 34 OT LS 0.49E-01 1.7 -7732.7366643561 + 35 OT CG 0.49E-01 3.3 0.00000068 -7732.7366643565 -5.93E-08 + 36 OT LS 0.54E-01 1.7 -7732.7366644179 + 37 OT CG 0.54E-01 3.3 0.00000071 -7732.7366644184 -6.19E-08 + 38 OT LS 0.52E-01 1.7 -7732.7366644826 + 39 OT CG 0.52E-01 3.3 0.00000072 -7732.7366644827 -6.44E-08 + 40 OT LS 0.57E-01 1.7 -7732.7366645543 + 41 OT CG 0.57E-01 3.3 0.00000074 -7732.7366645549 -7.22E-08 + 42 OT LS 0.53E-01 1.7 -7732.7366646268 + 43 OT CG 0.53E-01 3.3 0.00000075 -7732.7366646271 -7.22E-08 + 44 OT LS 0.53E-01 1.7 -7732.7366646991 + 45 OT CG 0.53E-01 3.3 0.00000075 -7732.7366646992 -7.20E-08 + 46 OT LS 0.58E-01 1.7 -7732.7366647782 + 47 OT CG 0.58E-01 3.3 0.00000080 -7732.7366647788 -7.96E-08 + 48 OT LS 0.49E-01 1.7 -7732.7366648540 + 49 OT CG 0.49E-01 3.3 0.00000073 -7732.7366648565 -7.77E-08 + 50 OT LS 0.57E-01 1.7 -7732.7366649301 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -1511.9999999956 0.0000000044 + Core density on regular grids: 1512.0000000000 -0.0000000000 + Total charge density on r-space grids: 0.0000000043 + Total charge density g-space grids: 0.0000000043 + + Overlap energy of the core charge distribution: 0.00000239243369 + Self energy of the core charge distribution: -14128.69773293553044 + Core Hamiltonian energy: 4016.63580924551388 + Hartree energy: 3437.42220310096945 + Exchange-correlation energy: -1057.75041482910433 + Dispersion energy: -0.85277942413643 + + DFT+U energy: 0.50624751977732 + + Total energy: -7732.73666493007750 + + outer SCF iter = 12 RMS gradient = 0.73E-06 energy = -7732.7366649301 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 5.4 0.00000103 -7732.7366649318 -7.53E-08 + 2 OT LS 0.25E-01 1.7 -7732.7366646782 + 3 OT CG 0.25E-01 3.3 0.00000069 -7732.7366649962 -6.44E-08 + 4 OT LS 0.61E-01 1.7 -7732.7366650423 + 5 OT CG 0.61E-01 3.3 0.00000076 -7732.7366650676 -7.14E-08 + 6 OT LS 0.49E-01 1.7 -7732.7366651329 + 7 OT CG 0.49E-01 3.3 0.00000071 -7732.7366651371 -6.96E-08 + 8 OT LS 0.51E-01 1.7 -7732.7366651999 + 9 OT CG 0.51E-01 3.3 0.00000068 -7732.7366652000 -6.28E-08 + 10 OT LS 0.53E-01 1.7 -7732.7366652606 + 11 OT CG 0.53E-01 3.3 0.00000068 -7732.7366652607 -6.07E-08 + 12 OT LS 0.53E-01 1.7 -7732.7366653207 + 13 OT CG 0.53E-01 3.3 0.00000065 -7732.7366653207 -6.01E-08 + 14 OT LS 0.51E-01 1.7 -7732.7366653751 + 15 OT CG 0.51E-01 3.3 0.00000064 -7732.7366653751 -5.44E-08 + 16 OT LS 0.49E-01 1.7 -7732.7366654247 + 17 OT CG 0.49E-01 3.3 0.00000061 -7732.7366654249 -4.98E-08 + 18 OT LS 0.53E-01 1.7 -7732.7366654737 + 19 OT CG 0.53E-01 3.3 0.00000063 -7732.7366654741 -4.92E-08 + 20 OT LS 0.56E-01 1.7 -7732.7366655289 + 21 OT CG 0.56E-01 3.2 0.00000065 -7732.7366655290 -5.49E-08 + 22 OT LS 0.54E-01 1.7 -7732.7366655853 + 23 OT CG 0.54E-01 3.3 0.00000062 -7732.7366655854 -5.64E-08 + 24 OT LS 0.50E-01 1.7 -7732.7366656329 + 25 OT CG 0.50E-01 3.3 0.00000060 -7732.7366656331 -4.77E-08 + 26 OT LS 0.52E-01 1.7 -7732.7366656790 + 27 OT CG 0.52E-01 3.3 0.00000060 -7732.7366656791 -4.60E-08 + 28 OT LS 0.51E-01 1.7 -7732.7366657233 + 29 OT CG 0.51E-01 3.3 0.00000058 -7732.7366657233 -4.42E-08 + 30 OT LS 0.53E-01 1.7 -7732.7366657676 + 31 OT CG 0.53E-01 3.3 0.00000060 -7732.7366657678 -4.45E-08 + 32 OT LS 0.57E-01 1.7 -7732.7366658180 + 33 OT CG 0.57E-01 3.3 0.00000063 -7732.7366658182 -5.04E-08 + 34 OT LS 0.58E-01 1.7 -7732.7366658750 + 35 OT CG 0.58E-01 3.3 0.00000065 -7732.7366658750 -5.68E-08 + 36 OT LS 0.54E-01 1.7 -7732.7366659302 + 37 OT CG 0.54E-01 3.3 0.00000065 -7732.7366659305 -5.54E-08 + 38 OT LS 0.55E-01 1.7 -7732.7366659881 + 39 OT CG 0.55E-01 3.3 0.00000068 -7732.7366659882 -5.77E-08 + 40 OT LS 0.50E-01 1.7 -7732.7366660455 + 41 OT CG 0.50E-01 3.3 0.00000067 -7732.7366660460 -5.79E-08 + 42 OT LS 0.52E-01 1.7 -7732.7366661034 + 43 OT CG 0.52E-01 3.3 0.00000065 -7732.7366661035 -5.75E-08 + 44 OT LS 0.55E-01 1.7 -7732.7366661610 + 45 OT CG 0.55E-01 3.3 0.00000066 -7732.7366661611 -5.76E-08 + 46 OT LS 0.49E-01 1.7 -7732.7366662142 + 47 OT CG 0.49E-01 3.3 0.00000062 -7732.7366662148 -5.37E-08 + 48 OT LS 0.58E-01 1.7 -7732.7366662688 + 49 OT CG 0.58E-01 3.3 0.00000070 -7732.7366662700 -5.52E-08 + 50 OT LS 0.76E-01 1.7 -7732.7366663566 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -1511.9999999966 0.0000000034 + Core density on regular grids: 1512.0000000000 -0.0000000000 + Total charge density on r-space grids: 0.0000000034 + Total charge density g-space grids: 0.0000000034 + + Overlap energy of the core charge distribution: 0.00000239243369 + Self energy of the core charge distribution: -14128.69773293553044 + Core Hamiltonian energy: 4016.63543071195272 + Hartree energy: 3437.42257702024563 + Exchange-correlation energy: -1057.75037898002734 + Dispersion energy: -0.85277942413643 + + DFT+U energy: 0.50621485851141 + + Total energy: -7732.73666635655172 + + outer SCF iter = 13 RMS gradient = 0.70E-06 energy = -7732.7366663566 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 5.3 0.00000124 -7732.7366663619 -9.19E-08 + 2 OT LS 0.22E-01 1.7 -7732.7366658463 + 3 OT CG 0.22E-01 3.3 0.00000067 -7732.7366664435 -8.17E-08 + 4 OT LS 0.46E-01 1.7 -7732.7366664797 + 5 OT CG 0.46E-01 3.3 0.00000059 -7732.7366664935 -5.00E-08 + 6 OT LS 0.56E-01 1.7 -7732.7366665395 + 7 OT CG 0.56E-01 3.3 0.00000062 -7732.7366665411 -4.76E-08 + 8 OT LS 0.52E-01 1.7 -7732.7366665910 + 9 OT CG 0.52E-01 3.3 0.00000060 -7732.7366665913 -5.01E-08 + 10 OT LS 0.55E-01 1.7 -7732.7366666404 + 11 OT CG 0.55E-01 3.3 0.00000062 -7732.7366666405 -4.92E-08 + 12 OT LS 0.52E-01 1.7 -7732.7366666888 + 13 OT CG 0.52E-01 3.3 0.00000062 -7732.7366666890 -4.85E-08 + 14 OT LS 0.50E-01 1.7 -7732.7366667367 + 15 OT CG 0.50E-01 3.3 0.00000059 -7732.7366667368 -4.79E-08 + 16 OT LS 0.53E-01 1.7 -7732.7366667819 + 17 OT CG 0.53E-01 3.3 0.00000058 -7732.7366667820 -4.52E-08 + 18 OT LS 0.55E-01 1.7 -7732.7366668281 + 19 OT CG 0.55E-01 3.3 0.00000057 -7732.7366668283 -4.62E-08 + 20 OT LS 0.52E-01 1.7 -7732.7366668690 + 21 OT CG 0.52E-01 3.3 0.00000054 -7732.7366668693 -4.10E-08 + 22 OT LS 0.51E-01 1.7 -7732.7366669059 + 23 OT CG 0.51E-01 3.3 0.00000053 -7732.7366669059 -3.67E-08 + 24 OT LS 0.53E-01 1.7 -7732.7366669426 + 25 OT CG 0.53E-01 3.3 0.00000054 -7732.7366669427 -3.68E-08 + 26 OT LS 0.53E-01 1.7 -7732.7366669812 + 27 OT CG 0.53E-01 3.3 0.00000055 -7732.7366669812 -3.85E-08 + 28 OT LS 0.54E-01 1.7 -7732.7366670210 + 29 OT CG 0.54E-01 3.3 0.00000056 -7732.7366670210 -3.98E-08 + 30 OT LS 0.58E-01 1.7 -7732.7366670663 + 31 OT CG 0.58E-01 3.3 0.00000058 -7732.7366670666 -4.56E-08 + 32 OT LS 0.52E-01 1.7 -7732.7366671095 + 33 OT CG 0.52E-01 3.3 0.00000056 -7732.7366671101 -4.35E-08 + 34 OT LS 0.50E-01 1.7 -7732.7366671485 + 35 OT CG 0.50E-01 3.3 0.00000054 -7732.7366671486 -3.85E-08 + 36 OT LS 0.53E-01 1.7 -7732.7366671861 + 37 OT CG 0.53E-01 3.3 0.00000055 -7732.7366671863 -3.76E-08 + 38 OT LS 0.52E-01 1.7 -7732.7366672252 + 39 OT CG 0.52E-01 3.3 0.00000055 -7732.7366672252 -3.89E-08 + 40 OT LS 0.56E-01 1.7 -7732.7366672669 + 41 OT CG 0.56E-01 3.3 0.00000056 -7732.7366672671 -4.19E-08 + 42 OT LS 0.53E-01 1.7 -7732.7366673079 + 43 OT CG 0.53E-01 3.3 0.00000056 -7732.7366673081 -4.10E-08 + 44 OT LS 0.53E-01 1.7 -7732.7366673491 + 45 OT CG 0.53E-01 3.3 0.00000057 -7732.7366673491 -4.10E-08 + 46 OT LS 0.57E-01 1.7 -7732.7366673939 + 47 OT CG 0.57E-01 3.3 0.00000060 -7732.7366673941 -4.50E-08 + 48 OT LS 0.49E-01 1.7 -7732.7366674370 + 49 OT CG 0.49E-01 3.3 0.00000054 -7732.7366674381 -4.41E-08 + 50 OT LS 0.54E-01 1.7 -7732.7366674761 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -1511.9999999983 0.0000000017 + Core density on regular grids: 1512.0000000000 -0.0000000000 + Total charge density on r-space grids: 0.0000000017 + Total charge density g-space grids: 0.0000000017 + + Overlap energy of the core charge distribution: 0.00000239243369 + Self energy of the core charge distribution: -14128.69773293553044 + Core Hamiltonian energy: 4016.63563221075719 + Hartree energy: 3437.42233695673121 + Exchange-correlation energy: -1057.75038038567163 + Dispersion energy: -0.85277942413643 + + DFT+U energy: 0.50625370934173 + + Total energy: -7732.73666747607513 + + outer SCF iter = 14 RMS gradient = 0.54E-06 energy = -7732.7366674761 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 5.4 0.00000075 -7732.7366674764 -3.83E-08 + 2 OT LS 0.25E-01 1.7 -7732.7366673472 + 3 OT CG 0.25E-01 3.3 0.00000052 -7732.7366675117 -3.53E-08 + 4 OT LS 0.62E-01 1.7 -7732.7366675382 + 5 OT CG 0.62E-01 3.3 0.00000057 -7732.7366675524 -4.07E-08 + 6 OT LS 0.50E-01 1.7 -7732.7366675904 + 7 OT CG 0.50E-01 3.3 0.00000054 -7732.7366675928 -4.04E-08 + 8 OT LS 0.51E-01 1.7 -7732.7366676292 + 9 OT CG 0.51E-01 3.4 0.00000052 -7732.7366676292 -3.64E-08 + 10 OT LS 0.53E-01 1.7 -7732.7366676647 + 11 OT CG 0.53E-01 3.3 0.00000052 -7732.7366676648 -3.55E-08 + 12 OT LS 0.53E-01 1.7 -7732.7366677002 + 13 OT CG 0.53E-01 3.3 0.00000050 -7732.7366677002 -3.54E-08 + 14 OT LS 0.52E-01 1.7 -7732.7366677327 + 15 OT CG 0.52E-01 3.3 0.00000050 -7732.7366677327 -3.25E-08 + 16 OT LS 0.50E-01 1.7 -7732.7366677634 + 17 OT CG 0.50E-01 3.3 0.00000049 -7732.7366677635 -3.08E-08 + 18 OT LS 0.54E-01 1.7 -7732.7366677945 + 19 OT CG 0.54E-01 3.3 0.00000050 -7732.7366677946 -3.12E-08 + 20 OT LS 0.56E-01 1.7 -7732.7366678296 + 21 OT CG 0.56E-01 3.3 0.00000052 -7732.7366678296 -3.50E-08 + 22 OT LS 0.55E-01 1.7 -7732.7366678662 + 23 OT CG 0.55E-01 3.3 0.00000051 -7732.7366678663 -3.66E-08 + 24 OT LS 0.51E-01 1.7 -7732.7366678981 + 25 OT CG 0.51E-01 3.3 0.00000049 -7732.7366678983 -3.20E-08 + 26 OT LS 0.52E-01 1.7 -7732.7366679290 + 27 OT CG 0.52E-01 3.3 0.00000049 -7732.7366679290 -3.08E-08 + 28 OT LS 0.50E-01 1.7 -7732.7366679583 + 29 OT CG 0.50E-01 3.3 0.00000047 -7732.7366679583 -2.93E-08 + 30 OT LS 0.53E-01 1.7 -7732.7366679870 + 31 OT CG 0.53E-01 3.3 0.00000048 -7732.7366679871 -2.87E-08 + 32 OT LS 0.56E-01 1.7 -7732.7366680183 + 33 OT CG 0.56E-01 3.3 0.00000049 -7732.7366680184 -3.14E-08 + 34 OT LS 0.57E-01 1.7 -7732.7366680531 + 35 OT CG 0.57E-01 3.3 0.00000050 -7732.7366680531 -3.47E-08 + 36 OT LS 0.53E-01 1.7 -7732.7366680859 + 37 OT CG 0.53E-01 3.3 0.00000050 -7732.7366680861 -3.30E-08 + 38 OT LS 0.54E-01 1.7 -7732.7366681195 + 39 OT CG 0.54E-01 3.3 0.00000052 -7732.7366681195 -3.34E-08 + 40 OT LS 0.50E-01 1.7 -7732.7366681522 + 41 OT CG 0.50E-01 3.3 0.00000050 -7732.7366681525 -3.29E-08 + 42 OT LS 0.52E-01 1.7 -7732.7366681847 + 43 OT CG 0.52E-01 3.3 0.00000049 -7732.7366681848 -3.23E-08 + 44 OT LS 0.55E-01 1.7 -7732.7366682165 + 45 OT CG 0.55E-01 3.3 0.00000049 -7732.7366682166 -3.18E-08 + 46 OT LS 0.49E-01 1.7 -7732.7366682458 + 47 OT CG 0.49E-01 3.3 0.00000046 -7732.7366682461 -2.95E-08 + 48 OT LS 0.57E-01 1.7 -7732.7366682757 + 49 OT CG 0.57E-01 3.3 0.00000052 -7732.7366682763 -3.02E-08 + 50 OT LS 0.71E-01 1.7 -7732.7366683212 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -1511.9999999988 0.0000000012 + Core density on regular grids: 1512.0000000000 -0.0000000000 + Total charge density on r-space grids: 0.0000000012 + Total charge density g-space grids: 0.0000000012 + + Overlap energy of the core charge distribution: 0.00000239243369 + Self energy of the core charge distribution: -14128.69773293553044 + Core Hamiltonian energy: 4016.63547394347825 + Hartree energy: 3437.42251743308861 + Exchange-correlation energy: -1057.75037507949128 + Dispersion energy: -0.85277942413643 + + DFT+U energy: 0.50622534896116 + + Total energy: -7732.73666832119761 + + outer SCF iter = 15 RMS gradient = 0.52E-06 energy = -7732.7366683212 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 5.4 0.00000088 -7732.7366683230 -4.67E-08 + 2 OT LS 0.22E-01 1.7 -7732.7366680773 + 3 OT CG 0.22E-01 3.3 0.00000050 -7732.7366683659 -4.29E-08 + 4 OT LS 0.46E-01 1.7 -7732.7366683863 + 5 OT CG 0.46E-01 3.3 0.00000044 -7732.7366683936 -2.77E-08 + 6 OT LS 0.56E-01 1.7 -7732.7366684192 + 7 OT CG 0.56E-01 3.3 0.00000047 -7732.7366684201 -2.66E-08 + 8 OT LS 0.52E-01 1.7 -7732.7366684480 + 9 OT CG 0.52E-01 3.3 0.00000045 -7732.7366684482 -2.81E-08 + 10 OT LS 0.55E-01 1.7 -7732.7366684759 + 11 OT CG 0.55E-01 3.3 0.00000046 -7732.7366684760 -2.78E-08 + 12 OT LS 0.52E-01 1.7 -7732.7366685035 + 13 OT CG 0.52E-01 3.3 0.00000047 -7732.7366685036 -2.76E-08 + 14 OT LS 0.50E-01 1.7 -7732.7366685312 + 15 OT CG 0.50E-01 3.3 0.00000045 -7732.7366685312 -2.76E-08 + 16 OT LS 0.53E-01 1.7 -7732.7366685578 + 17 OT CG 0.53E-01 3.3 0.00000045 -7732.7366685579 -2.66E-08 + 18 OT LS 0.55E-01 1.7 -7732.7366685853 + 19 OT CG 0.55E-01 3.3 0.00000044 -7732.7366685854 -2.75E-08 + 20 OT LS 0.52E-01 1.7 -7732.7366686099 + 21 OT CG 0.52E-01 3.3 0.00000042 -7732.7366686100 -2.47E-08 + 22 OT LS 0.51E-01 1.7 -7732.7366686324 + 23 OT CG 0.51E-01 3.3 0.00000042 -7732.7366686325 -2.24E-08 + 24 OT LS 0.53E-01 1.7 -7732.7366686552 + 25 OT CG 0.53E-01 3.3 0.00000043 -7732.7366686552 -2.28E-08 + 26 OT LS 0.53E-01 1.7 -7732.7366686791 + 27 OT CG 0.53E-01 3.3 0.00000043 -7732.7366686791 -2.38E-08 + 28 OT LS 0.54E-01 1.7 -7732.7366687035 + 29 OT CG 0.54E-01 3.3 0.00000044 -7732.7366687035 -2.44E-08 + 30 OT LS 0.57E-01 1.7 -7732.7366687307 + 31 OT CG 0.57E-01 3.3 0.00000045 -7732.7366687308 -2.73E-08 + 32 OT LS 0.51E-01 1.7 -7732.7366687559 + 33 OT CG 0.51E-01 3.3 0.00000043 -7732.7366687562 -2.54E-08 + 34 OT LS 0.49E-01 1.7 -7732.7366687784 + 35 OT CG 0.49E-01 3.3 0.00000041 -7732.7366687785 -2.23E-08 + 36 OT LS 0.52E-01 1.7 -7732.7366687998 + 37 OT CG 0.52E-01 3.3 0.00000041 -7732.7366687999 -2.14E-08 + 38 OT LS 0.52E-01 1.7 -7732.7366688216 + 39 OT CG 0.52E-01 3.3 0.00000041 -7732.7366688216 -2.17E-08 + 40 OT LS 0.56E-01 1.7 -7732.7366688445 + 41 OT CG 0.56E-01 3.3 0.00000042 -7732.7366688447 -2.31E-08 + 42 OT LS 0.53E-01 1.7 -7732.7366688671 + 43 OT CG 0.53E-01 3.3 0.00000041 -7732.7366688672 -2.25E-08 + 44 OT LS 0.53E-01 1.7 -7732.7366688896 + 45 OT CG 0.53E-01 3.3 0.00000042 -7732.7366688896 -2.25E-08 + 46 OT LS 0.57E-01 1.7 -7732.7366689141 + 47 OT CG 0.57E-01 3.3 0.00000044 -7732.7366689142 -2.45E-08 + 48 OT LS 0.49E-01 1.7 -7732.7366689374 + 49 OT CG 0.49E-01 3.3 0.00000039 -7732.7366689380 -2.38E-08 + 50 OT LS 0.52E-01 1.7 -7732.7366689579 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -1511.9999999994 0.0000000006 + Core density on regular grids: 1512.0000000000 -0.0000000000 + Total charge density on r-space grids: 0.0000000006 + Total charge density g-space grids: 0.0000000006 + + Overlap energy of the core charge distribution: 0.00000239243369 + Self energy of the core charge distribution: -14128.69773293553044 + Core Hamiltonian energy: 4016.63553276686162 + Hartree energy: 3437.42241333064430 + Exchange-correlation energy: -1057.75036120151526 + Dispersion energy: -0.85277942413643 + + DFT+U energy: 0.50625611336018 + + Total energy: -7732.73666895788210 + + outer SCF iter = 16 RMS gradient = 0.39E-06 energy = -7732.7366689579 + outer SCF loop FAILED to converge after 16 iterations or 800 steps + + + *** WARNING in qs_scf.F:542 :: SCF run NOT converged *** + + + Integrated absolute spin density : 108.9943318149 + Ideal and single determinant S**2 : 0.000000 57.165097 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 Co 1 9.430663 6.746650 0.822686 2.684013 + 2 Co 1 9.421822 6.705500 0.872678 2.716323 + 3 Co 1 9.433255 6.739727 0.827018 2.693528 + 4 Co 1 9.421765 6.727921 0.850314 2.693844 + 5 Co 1 9.377002 6.670813 0.952185 2.706189 + 6 Co 1 9.392612 6.684676 0.922712 2.707936 + 7 Co 1 9.395023 6.686533 0.918444 2.708490 + 8 Co 1 9.422790 6.729119 0.848091 2.693672 + 9 Co 1 9.424549 6.720971 0.854480 2.703578 + 10 Co 1 9.304736 7.022494 0.672770 2.282242 + 11 Co 1 9.410720 6.713067 0.876213 2.697653 + 12 Co 1 9.427688 6.719236 0.853076 2.708452 + 13 Co 1 9.396660 6.777733 0.825606 2.618927 + 14 Co 1 9.405927 6.728523 0.865551 2.677404 + 15 Co 1 9.426360 6.732137 0.841503 2.694223 + 16 Co 1 9.357060 6.736457 0.906482 2.620603 + 17 Co 1 9.403421 6.685076 0.911503 2.718345 + 18 Co 1 9.402896 6.674142 0.922962 2.728754 + 19 Co 1 9.407117 6.684262 0.908622 2.722855 + 20 Co 1 9.402282 6.687994 0.909724 2.714288 + 21 Co 2 6.724540 9.421601 0.853859 -2.697060 + 22 Co 2 6.726868 9.432751 0.840381 -2.705883 + 23 Co 2 6.733316 9.426973 0.839711 -2.693657 + 24 Co 2 6.655868 9.385612 0.958520 -2.729745 + 25 Co 2 6.648584 9.394171 0.957244 -2.745587 + 26 Co 2 6.752169 9.419344 0.828487 -2.667175 + 27 Co 2 6.755120 9.431606 0.813273 -2.676486 + 28 Co 2 6.741045 9.432022 0.826933 -2.690977 + 29 Co 2 6.662843 9.397685 0.939472 -2.734842 + 30 Co 2 6.682064 9.399944 0.917991 -2.717880 + 31 Co 2 6.734216 9.432328 0.833456 -2.698112 + 32 Co 2 6.715125 9.426976 0.857900 -2.711851 + 33 Co 2 6.650729 9.385532 0.963739 -2.734803 + 34 Co 2 6.713172 9.417131 0.869697 -2.703959 + 35 Co 2 6.720707 9.414948 0.864345 -2.694240 + 36 Co 2 6.648268 9.379093 0.972640 -2.730825 + 37 Co 2 6.688689 9.411029 0.900282 -2.722340 + 38 Co 2 6.658537 9.379825 0.961638 -2.721287 + 39 Co 2 6.727774 9.431329 0.840897 -2.703555 + 40 Co 2 6.665058 9.396842 0.938100 -2.731784 + 41 H 3 0.430192 0.430290 0.139518 -0.000098 + 42 H 3 0.436930 0.436993 0.126077 -0.000063 + 43 H 3 0.427380 0.428029 0.144591 -0.000649 + 44 H 3 0.421473 0.421490 0.157037 -0.000018 + 45 H 3 0.420323 0.419758 0.159920 0.000565 + 46 H 3 0.410405 0.410563 0.179032 -0.000158 + 47 H 3 0.423748 0.423778 0.152473 -0.000030 + 48 H 3 0.419011 0.419073 0.161916 -0.000062 + 49 H 3 0.439303 0.439945 0.120752 -0.000642 + 50 H 3 0.413015 0.413946 0.173039 -0.000931 + 51 H 3 0.426444 0.426601 0.146954 -0.000157 + 52 H 3 0.416795 0.416962 0.166243 -0.000167 + 53 H 3 0.422427 0.422506 0.155067 -0.000079 + 54 H 3 0.413318 0.413322 0.173360 -0.000004 + 55 H 3 0.439814 0.440557 0.119629 -0.000743 + 56 H 3 0.422839 0.422664 0.154496 0.000175 + 57 H 3 0.432020 0.432024 0.135956 -0.000005 + 58 H 3 0.419923 0.420457 0.159620 -0.000533 + 59 H 3 0.430752 0.430830 0.138418 -0.000077 + 60 H 3 0.405033 0.405215 0.189752 -0.000182 + 61 H 3 0.409945 0.409913 0.180142 0.000032 + 62 H 3 0.434866 0.434996 0.130138 -0.000131 + 63 H 3 0.417525 0.417584 0.164891 -0.000060 + 64 H 3 0.423898 0.424150 0.151952 -0.000252 + 65 H 3 0.427203 0.426430 0.146368 0.000773 + 66 H 3 0.438665 0.439205 0.122130 -0.000539 + 67 H 3 0.417040 0.419040 0.163920 -0.002000 + 68 H 3 0.428079 0.428137 0.143784 -0.000057 + 69 H 3 0.442897 0.443038 0.114065 -0.000140 + 70 H 3 0.434276 0.434680 0.131044 -0.000404 + 71 H 3 0.406934 0.409693 0.183373 -0.002759 + 72 H 3 0.434963 0.435418 0.129620 -0.000455 + 73 H 3 0.437129 0.437206 0.125665 -0.000077 + 74 H 3 0.447798 0.447818 0.104384 -0.000020 + 75 H 3 0.426026 0.426019 0.147955 0.000007 + 76 H 3 0.425707 0.425788 0.148505 -0.000080 + 77 H 3 0.426861 0.426721 0.146419 0.000140 + 78 H 3 0.419445 0.419937 0.160618 -0.000492 + 79 H 3 0.423221 0.424831 0.151948 -0.001609 + 80 H 3 0.426177 0.426246 0.147576 -0.000069 + 81 H 3 0.413711 0.419854 0.166435 -0.006144 + 82 H 3 0.428546 0.430326 0.141128 -0.001780 + 83 H 3 0.442721 0.442701 0.114578 0.000021 + 84 H 3 0.429726 0.429720 0.140554 0.000006 + 85 H 3 0.426930 0.426951 0.146119 -0.000021 + 86 H 3 0.422162 0.422220 0.155618 -0.000059 + 87 H 3 0.426275 0.429523 0.144202 -0.003247 + 88 H 3 0.411754 0.411874 0.176373 -0.000120 + 89 H 3 0.424354 0.424988 0.150658 -0.000633 + 90 H 3 0.425813 0.425883 0.148304 -0.000070 + 91 H 3 0.420083 0.420245 0.159672 -0.000162 + 92 H 3 0.434379 0.435852 0.129769 -0.001473 + 93 H 3 0.432516 0.432483 0.135001 0.000032 + 94 H 3 0.414729 0.415642 0.169629 -0.000912 + 95 H 3 0.427503 0.428332 0.144164 -0.000829 + 96 H 3 0.423030 0.423023 0.153948 0.000007 + 97 H 3 0.426381 0.426372 0.147247 0.000010 + 98 H 3 0.436154 0.435905 0.127941 0.000249 + 99 H 3 0.429088 0.429101 0.141811 -0.000012 + 100 H 3 0.417454 0.420527 0.162019 -0.003073 + 101 H 3 0.429144 0.430951 0.139905 -0.001807 + 102 H 3 0.433691 0.434244 0.132065 -0.000553 + 103 H 3 0.423193 0.423316 0.153491 -0.000123 + 104 H 3 0.433088 0.433235 0.133677 -0.000146 + 105 H 3 0.434759 0.434744 0.130497 0.000015 + 106 H 3 0.425235 0.425773 0.148991 -0.000538 + 107 H 3 0.429980 0.430026 0.139995 -0.000046 + 108 H 3 0.429973 0.435209 0.134818 -0.005236 + 109 H 3 0.442768 0.442699 0.114533 0.000069 + 110 H 3 0.397084 0.399218 0.203697 -0.002134 + 111 H 3 0.439671 0.439680 0.120649 -0.000009 + 112 H 3 0.429562 0.430680 0.139758 -0.001118 + 113 H 3 0.414587 0.414969 0.170444 -0.000382 + 114 H 3 0.439001 0.439007 0.121993 -0.000006 + 115 H 3 0.434457 0.434452 0.131090 0.000005 + 116 H 3 0.420278 0.420255 0.159467 0.000023 + 117 H 3 0.422047 0.422239 0.155714 -0.000193 + 118 H 3 0.422938 0.422959 0.154103 -0.000020 + 119 H 3 0.409784 0.409771 0.180445 0.000013 + 120 H 3 0.422181 0.422173 0.155646 0.000008 + 121 H 3 0.410122 0.411169 0.178709 -0.001047 + 122 H 3 0.418416 0.420043 0.161541 -0.001627 + 123 H 3 0.422637 0.422579 0.154784 0.000058 + 124 H 3 0.420275 0.420472 0.159253 -0.000197 + 125 H 3 0.441383 0.441388 0.117229 -0.000005 + 126 H 3 0.429448 0.429460 0.141092 -0.000013 + 127 H 3 0.413558 0.413602 0.172840 -0.000044 + 128 H 3 0.438521 0.439030 0.122449 -0.000509 + 129 H 3 0.438071 0.439907 0.122022 -0.001836 + 130 H 3 0.432253 0.433680 0.134066 -0.001427 + 131 H 3 0.431662 0.431762 0.136576 -0.000101 + 132 H 3 0.423591 0.423723 0.152685 -0.000132 + 133 H 3 0.422605 0.422556 0.154839 0.000049 + 134 H 3 0.426413 0.427768 0.145819 -0.001355 + 135 H 3 0.419476 0.419472 0.161053 0.000004 + 136 H 3 0.436569 0.436507 0.126924 0.000062 + 137 H 3 0.431204 0.439080 0.129716 -0.007875 + 138 H 3 0.421683 0.421641 0.156676 0.000042 + 139 H 3 0.419550 0.419546 0.160903 0.000004 + 140 H 3 0.411280 0.411260 0.177460 0.000021 + 141 H 3 0.408346 0.409391 0.182263 -0.001045 + 142 H 3 0.439963 0.441146 0.118891 -0.001184 + 143 H 3 0.409306 0.409185 0.181508 0.000121 + 144 H 3 0.431996 0.432010 0.135993 -0.000014 + 145 H 3 0.438689 0.438715 0.122596 -0.000026 + 146 H 3 0.436893 0.438840 0.124267 -0.001947 + 147 H 3 0.408030 0.405683 0.186288 0.002347 + 148 H 3 0.436743 0.432191 0.131066 0.004552 + 149 H 3 0.407318 0.414314 0.178368 -0.006996 + 150 H 3 0.410725 0.410798 0.178477 -0.000072 + 151 H 3 0.437619 0.442076 0.120306 -0.004457 + 152 H 3 0.424409 0.426127 0.149464 -0.001717 + 153 H 3 0.419066 0.414952 0.165983 0.004114 + 154 H 3 0.406920 0.413834 0.179246 -0.006914 + 155 H 3 0.425943 0.423066 0.150991 0.002877 + 156 H 3 0.420110 0.424061 0.155829 -0.003950 + 157 H 3 0.415360 0.407773 0.176867 0.007587 + 158 H 3 0.416556 0.416817 0.166627 -0.000261 + 159 H 3 0.419157 0.417930 0.162913 0.001227 + 160 H 3 0.410066 0.410342 0.179592 -0.000276 + 161 H 3 0.413555 0.412727 0.173719 0.000828 + 162 H 3 0.426354 0.426834 0.146812 -0.000479 + 163 H 3 0.435372 0.438022 0.126607 -0.002650 + 164 H 3 0.414502 0.413901 0.171597 0.000601 + 165 H 3 0.409759 0.411008 0.179232 -0.001249 + 166 H 3 0.429971 0.428155 0.141874 0.001817 + 167 H 3 0.419516 0.417670 0.162814 0.001845 + 168 H 3 0.438438 0.436781 0.124781 0.001657 + 169 H 3 0.430505 0.429528 0.139967 0.000977 + 170 H 3 0.438745 0.435193 0.126063 0.003552 + 171 H 3 0.428007 0.428129 0.143864 -0.000121 + 172 H 3 0.407272 0.403069 0.189660 0.004203 + 173 H 3 0.421787 0.421798 0.156415 -0.000011 + 174 H 3 0.439877 0.439891 0.120232 -0.000015 + 175 H 3 0.408914 0.409227 0.181859 -0.000313 + 176 H 3 0.434649 0.434676 0.130675 -0.000026 + 177 H 3 0.430377 0.430460 0.139164 -0.000083 + 178 H 3 0.420190 0.420431 0.159379 -0.000240 + 179 H 3 0.422123 0.424379 0.153499 -0.002256 + 180 H 3 0.425776 0.421759 0.152465 0.004016 + 181 H 3 0.429778 0.429319 0.140903 0.000459 + 182 H 3 0.427251 0.427264 0.145485 -0.000013 + 183 H 3 0.425468 0.428464 0.146068 -0.002996 + 184 H 3 0.414336 0.416619 0.169045 -0.002282 + 185 H 3 0.427370 0.426337 0.146293 0.001033 + 186 H 3 0.419050 0.419008 0.161941 0.000042 + 187 H 3 0.437546 0.437962 0.124492 -0.000415 + 188 H 3 0.438771 0.439012 0.122217 -0.000241 + 189 O 4 3.415923 3.425831 -0.841754 -0.009908 + 190 O 4 3.449173 3.406438 -0.855611 0.042735 + 191 O 4 3.401428 3.453635 -0.855064 -0.052207 + 192 O 4 3.153496 3.153390 -0.306885 0.000106 + 193 O 4 3.385998 3.449797 -0.835795 -0.063798 + 194 O 4 3.164495 3.164423 -0.328918 0.000072 + 195 O 4 3.125706 3.125732 -0.251438 -0.000026 + 196 O 4 3.434426 3.438914 -0.873339 -0.004488 + 197 O 4 3.428596 3.432788 -0.861384 -0.004191 + 198 O 4 3.443540 3.415413 -0.858953 0.028127 + 199 O 4 3.437403 3.425169 -0.862572 0.012234 + 200 O 4 3.446709 3.416772 -0.863481 0.029936 + 201 O 4 3.450704 3.399104 -0.849808 0.051600 + 202 O 4 3.137579 3.135567 -0.273146 0.002012 + 203 O 4 3.330774 3.339681 -0.670455 -0.008906 + 204 O 4 3.396336 3.457446 -0.853782 -0.061110 + 205 O 4 3.322239 3.325732 -0.647971 -0.003493 + 206 O 4 3.172357 3.172392 -0.344749 -0.000035 + 207 O 4 3.161319 3.106306 -0.267625 0.055012 + 208 O 4 3.407975 3.454244 -0.862219 -0.046269 + 209 O 4 3.418796 3.424797 -0.843593 -0.006001 + 210 O 4 3.370679 3.453755 -0.824433 -0.083076 + 211 O 4 3.419101 3.445631 -0.864733 -0.026530 + 212 O 4 3.163580 3.163208 -0.326787 0.000372 + 213 O 4 3.415803 3.443866 -0.859669 -0.028063 + 214 O 4 3.337891 3.359293 -0.697183 -0.021402 + 215 O 4 3.145726 3.144408 -0.290134 0.001318 + 216 O 4 3.327661 3.343561 -0.671222 -0.015901 + 217 O 4 3.402758 3.454334 -0.857091 -0.051576 + 218 O 4 3.385090 3.443652 -0.828742 -0.058562 + 219 O 4 3.342038 3.349977 -0.692014 -0.007939 + 220 O 4 3.455346 3.376945 -0.832291 0.078401 + 221 O 4 3.128956 3.128977 -0.257934 -0.000021 + 222 O 4 3.329175 3.346333 -0.675508 -0.017158 + 223 O 4 3.342105 3.340358 -0.682463 0.001747 + 224 O 4 3.143238 3.143196 -0.286434 0.000043 + 225 O 4 3.159898 3.151873 -0.311770 0.008025 + 226 O 4 3.180701 3.137379 -0.318081 0.043322 + 227 O 4 3.149464 3.146453 -0.295917 0.003010 + 228 O 4 3.416153 3.448697 -0.864850 -0.032544 + 229 O 4 3.428676 3.415449 -0.844124 0.013227 + 230 O 4 3.157304 3.157450 -0.314754 -0.000146 + 231 O 4 3.430556 3.419187 -0.849742 0.011369 + 232 O 4 3.449616 3.395098 -0.844714 0.054518 + 233 O 4 3.129618 3.130038 -0.259657 -0.000420 + 234 O 4 3.189820 3.093550 -0.283370 0.096271 + 235 O 4 3.430370 3.441198 -0.871567 -0.010828 + 236 O 4 3.398763 3.447058 -0.845821 -0.048295 + 237 O 4 3.427653 3.409049 -0.836702 0.018604 + 238 O 4 3.432488 3.422540 -0.855028 0.009948 + 239 O 4 3.141540 3.137735 -0.279275 0.003805 + 240 O 4 3.441585 3.409975 -0.851559 0.031610 + 241 O 4 3.437305 3.417500 -0.854805 0.019805 + 242 O 4 3.177823 3.177234 -0.355057 0.000589 + 243 O 4 3.179378 3.067544 -0.246922 0.111835 + 244 O 4 3.344924 3.316170 -0.661093 0.028754 + 245 O 4 3.141201 3.140506 -0.281707 0.000696 + 246 O 4 3.153480 3.149938 -0.303418 0.003541 + 247 O 4 3.150130 3.178014 -0.328144 -0.027884 + 248 O 4 3.169573 3.169536 -0.339109 0.000037 + 249 O 4 3.122236 3.131757 -0.253993 -0.009521 + 250 O 4 3.157048 3.155778 -0.312825 0.001270 + 251 O 4 3.336957 3.308485 -0.645442 0.028472 + 252 O 4 3.330360 3.157288 -0.487648 0.173072 + 253 O 4 3.130336 3.130267 -0.260603 0.000069 + 254 O 4 3.311731 3.279106 -0.590837 0.032625 + 255 O 4 3.238506 3.162723 -0.401230 0.075783 + 256 O 4 3.174104 3.190693 -0.364797 -0.016590 + 257 O 4 3.207252 3.201930 -0.409182 0.005322 + 258 O 4 3.136005 3.136160 -0.272166 -0.000155 + 259 O 4 3.139401 3.127342 -0.266743 0.012059 + 260 O 4 3.137214 3.135319 -0.272533 0.001894 + 261 O 4 3.136171 3.135541 -0.271712 0.000630 + 262 O 4 3.134800 3.133794 -0.268594 0.001006 + 263 O 4 3.172592 3.147671 -0.320263 0.024921 + 264 O 4 3.177088 3.081992 -0.259080 0.095096 + 265 O 4 3.133746 3.128080 -0.261826 0.005666 + 266 O 4 3.130722 3.128528 -0.259250 0.002195 + 267 O 4 3.128713 3.128416 -0.257129 0.000298 + 268 O 4 3.149695 3.148741 -0.298436 0.000955 + 269 O 4 3.146607 3.146318 -0.292925 0.000288 + 270 O 4 3.169332 3.164373 -0.333705 0.004959 + 271 O 4 3.129782 3.130119 -0.259901 -0.000337 + 272 O 4 3.162787 3.157540 -0.320327 0.005246 + 273 O 4 3.335846 3.353074 -0.688919 -0.017228 + 274 O 4 3.142651 3.119397 -0.262048 0.023254 + 275 O 4 3.187344 3.176788 -0.364131 0.010556 + 276 O 4 3.314787 3.331166 -0.645953 -0.016379 + 277 O 4 3.336820 3.302889 -0.639709 0.033930 + 278 O 4 3.151704 3.072111 -0.223814 0.079593 + 279 O 4 3.155780 3.154524 -0.310304 0.001256 + 280 O 4 3.352298 3.281571 -0.633870 0.070727 + 281 O 4 3.130764 3.130650 -0.261414 0.000114 + 282 O 4 3.331079 3.275262 -0.606341 0.055818 + 283 O 4 3.157415 3.153211 -0.310626 0.004204 + 284 O 4 3.173500 3.124574 -0.298073 0.048926 + 285 O 4 3.275172 3.319749 -0.594921 -0.044577 + 286 O 4 3.165223 3.165269 -0.330492 -0.000046 + 287 O 4 3.125599 3.161016 -0.286615 -0.035417 + 288 O 4 3.170053 3.170215 -0.340269 -0.000162 + 289 O 4 3.143210 3.143472 -0.286682 -0.000262 + 290 O 4 3.148029 3.169306 -0.317334 -0.021277 + 291 O 4 3.142560 3.140278 -0.282839 0.002282 + 292 O 4 3.174382 3.167003 -0.341384 0.007379 + 293 O 4 3.160291 3.158944 -0.319235 0.001346 + 294 O 4 3.117710 3.087823 -0.205533 0.029887 + 295 O 4 3.329704 3.279460 -0.609163 0.050244 + 296 O 4 3.132458 3.132406 -0.264864 0.000051 + 297 O 4 3.175232 3.153031 -0.328263 0.022201 + 298 O 4 3.146237 3.146225 -0.292462 0.000013 + 299 O 4 3.139241 3.139086 -0.278326 0.000155 + 300 O 4 3.271540 3.332417 -0.603957 -0.060876 + 301 O 4 3.268938 3.313326 -0.582263 -0.044388 + 302 O 4 3.456352 3.397309 -0.853661 0.059043 + # Total charge and spin 756.000000 756.000000 0.000000 0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Spin moment Net charge + 1 Co 1 17.000 10.105 7.509 2.596 -0.614 + 2 Co 1 17.000 10.080 7.469 2.611 -0.549 + 3 Co 1 17.000 10.150 7.555 2.596 -0.705 + 4 Co 1 17.000 10.115 7.515 2.600 -0.631 + 5 Co 1 17.000 10.279 7.670 2.608 -0.949 + 6 Co 1 17.000 10.255 7.648 2.606 -0.903 + 7 Co 1 17.000 10.372 7.779 2.592 -1.151 + 8 Co 1 17.000 10.114 7.517 2.597 -0.631 + 9 Co 1 17.000 10.118 7.520 2.598 -0.637 + 10 Co 1 17.000 9.925 7.742 2.183 -0.667 + 11 Co 1 17.000 10.160 7.573 2.587 -0.733 + 12 Co 1 17.000 10.134 7.534 2.599 -0.668 + 13 Co 1 17.000 10.088 7.567 2.521 -0.654 + 14 Co 1 17.000 10.098 7.520 2.578 -0.619 + 15 Co 1 17.000 10.146 7.558 2.587 -0.704 + 16 Co 1 17.000 10.165 7.631 2.534 -0.796 + 17 Co 1 17.000 10.329 7.709 2.620 -1.039 + 18 Co 1 17.000 10.351 7.724 2.628 -1.075 + 19 Co 1 17.000 10.310 7.683 2.627 -0.993 + 20 Co 1 17.000 10.288 7.674 2.614 -0.961 + 21 Co 2 17.000 7.501 10.089 -2.588 -0.590 + 22 Co 2 17.000 7.495 10.103 -2.608 -0.598 + 23 Co 2 17.000 7.492 10.085 -2.592 -0.577 + 24 Co 2 17.000 7.671 10.295 -2.624 -0.966 + 25 Co 2 17.000 7.583 10.238 -2.654 -0.821 + 26 Co 2 17.000 7.523 10.102 -2.579 -0.625 + 27 Co 2 17.000 7.542 10.127 -2.585 -0.669 + 28 Co 2 17.000 7.542 10.127 -2.585 -0.670 + 29 Co 2 17.000 7.708 10.332 -2.624 -1.040 + 30 Co 2 17.000 7.705 10.324 -2.618 -1.029 + 31 Co 2 17.000 7.548 10.135 -2.587 -0.683 + 32 Co 2 17.000 7.496 10.105 -2.609 -0.601 + 33 Co 2 17.000 7.710 10.344 -2.635 -1.054 + 34 Co 2 17.000 7.505 10.116 -2.611 -0.621 + 35 Co 2 17.000 7.541 10.142 -2.601 -0.683 + 36 Co 2 17.000 7.705 10.339 -2.634 -1.043 + 37 Co 2 17.000 7.429 10.063 -2.635 -0.492 + 38 Co 2 17.000 7.721 10.333 -2.612 -1.054 + 39 Co 2 17.000 7.565 10.161 -2.596 -0.726 + 40 Co 2 17.000 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x 32 783053539840 0.0% 100.0% 0.0% + flops 13 x 5 x 32 792108312320 0.0% 100.0% 0.0% + flops 412 x 64 x 147 851376734208 0.0% 100.0% 0.0% + flops 407 x 64 x 134 958333009920 0.0% 100.0% 0.0% + flops 407 x 64 x 147 1261566738432 0.0% 100.0% 0.0% + flops 13 x 26 x 32 1292427375616 0.0% 100.0% 0.0% + flops 26 x 13 x 32 1302003948544 0.0% 100.0% 0.0% + flops 26 x 26 x 32 1334908989440 0.0% 100.0% 0.0% + flops 13 x 13 x 32 1400084215296 0.0% 100.0% 0.0% + flops 96 x 64 x 126 1419173167104 0.0% 100.0% 0.0% + flops 5 x 32 x 5 1483279200000 0.0% 100.0% 0.0% + flops 26 x 32 x 5 1896731616000 0.0% 100.0% 0.0% + flops 5 x 32 x 26 1896731616000 0.0% 100.0% 0.0% + flops 402 x 64 x 32 2306229927936 0.0% 100.0% 0.0% + flops 405 x 64 x 32 2323440599040 0.0% 100.0% 0.0% + flops 410 x 64 x 32 2352125050880 0.0% 100.0% 0.0% + flops 13 x 32 x 5 2407781937600 0.0% 100.0% 0.0% + flops 5 x 32 x 13 2407781937600 0.0% 100.0% 0.0% + flops 96 x 64 x 134 2515465666560 0.0% 100.0% 0.0% + flops 96 x 64 x 32 3065489129472 0.0% 100.0% 0.0% + flops 96 x 64 x 147 3311404056576 0.0% 100.0% 0.0% + flops 26 x 32 x 13 3985561881600 0.0% 100.0% 0.0% + flops 13 x 32 x 26 3985561881600 0.0% 100.0% 0.0% + flops 26 x 32 x 26 4036012032000 0.0% 100.0% 0.0% + flops 13 x 32 x 13 4188623736960 0.0% 100.0% 0.0% + flops 412 x 64 x 32 4727197663232 0.0% 100.0% 0.0% + flops 407 x 64 x 32 7004743139328 0.0% 100.0% 0.0% + flops inhomo. stacks 13847971430400 100.0% 0.0% 0.0% + flops total 90.998370E+12 15.2% 84.8% 0.0% + flops max/rank 991.438341E+09 15.0% 85.0% 0.0% + matmuls inhomo. stacks 4684800 100.0% 0.0% 0.0% + matmuls total 4736932320 0.1% 99.9% 0.0% + number of processed stacks 125164096 3.7% 96.3% 0.0% + average stack size 1.0 39.3 0.0 + marketing flops 120.210120E+12 + ------------------------------------------------------------------------------- + # multiplications 19037 + max memory usage/rank 369.250304E+06 + # max total images/rank 3 + # max 3D layers 1 + # MPI messages exchanged 78584736 + MPI messages size (bytes): + total size 6.571959E+12 + min size 0.000000E+00 + max size 527.360000E+03 + average size 83.628953E+03 + MPI breakdown and total messages size (bytes): + size <= 128 191232 0 + 128 < size <= 8192 5376 42921984 + 8192 < size <= 32768 29396544 540499309056 + 32768 < size <= 131072 41880480 3681687667392 + 131072 < size <= 4194304 7111104 2350634544544 + 4194304 < size <= 16777216 0 0 + 16777216 < size 0 0 + ------------------------------------------------------------------------------- + + *** WARNING in dbcsr_mm.F:295 :: Using a non-square number of MPI ranks *** + *** might lead to poor performance. Used ranks: 96 Suggested: 100 196 *** + + ------------------------------------------------------------------------------- + - - + - DBCSR MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 680 + MP_Bcast 131 12. + MP_Allreduce 96794 14. + MP_Alltoall 60012 26130. + MP_Wait 1827552 + MP_ISend 1784598 39828. + MP_IRecv 1770398 39814. + MP_Memory 1585080 + ------------------------------------------------------------------------------- + + MEMORY| Estimated peak process memory [MiB] 353 + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 2571518 cutoff [a.u.] 600.00 + count for grid 2: 2498530 cutoff [a.u.] 200.00 + count for grid 3: 1562219 cutoff [a.u.] 66.67 + count for grid 4: 1156713 cutoff [a.u.] 22.22 + total gridlevel count : 7788980 + + ------------------------------------------------------------------------------- + - - + - MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 4 + MP_Bcast 33248 23220. + MP_Allreduce 90340 1242. + MP_Sync 4 + MP_Alltoall 26865 9070642. + MP_SendRecv 380 3470. + MP_ISendRecv 456760 52800. + MP_Wait 974150 + MP_ISend 495734 112980. + MP_IRecv 495734 113105. + MP_Recv 1840 835072. + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + - - + - R E F E R E N C E S - + - - + ------------------------------------------------------------------------------- + + CP2K version 7.1, the CP2K developers group (2019). + CP2K is freely available from https://www.cp2k.org/ . + + Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. + Electronic Structure Calculations on Graphics Processing Units, John + Wiley & Sons, Ltd, 173-190 (2016). + GPU-Accelerated Sparse Matrix-Matrix Multiplication for + Linear Scaling Density Functional Theory. + https://dx.doi.org/10.1002/9781118670712.ch8 + + Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. + PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). + Sparse matrix multiplication: The distributed block-compressed sparse + row library. + https://dx.doi.org/10.1016/j.parco.2014.03.012 + + Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. + WIREs Comput Mol Sci., 4 (1), 15-25 (2014). + CP2K: atomistic simulations of condensed matter systems. + https://dx.doi.org/10.1002/wcms.1159 + + Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T; + Heinecke, A; Bungartz, H; Lederer, H. + Journal of Physics: Condensed Matter, 26 (21), (2014). + The ELPA library: scalable parallel eigenvalue solutions for + electronic structure + theory and computational science. + https://dx.doi.org/10.1088/0953-8984/26/21/213201 + + Grimme, S; Ehrlich, S; Goerigk, L. + JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011). + Effect of the damping function in dispersion corrected density functional theory. + https://dx.doi.org/10.1002/jcc.21759 + + Grimme, S; Antony, J; Ehrlich, S; Krieg, H. + JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010). + A consistent and accurate ab initio parametrization of density + functional dispersion correction (DFT-D) for the 94 elements H-Pu. + https://dx.doi.org/10.1063/1.3382344 + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). + Gaussian basis sets for accurate calculations on molecular systems in + gas and condensed phases. + https://dx.doi.org/10.1063/1.2770708 + + Krack, M. + THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). + Pseudopotentials for H to Kr optimized for gradient-corrected + exchange-correlation functionals. + https://dx.doi.org/10.1007/s00214-005-0655-y + + VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; + Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). + QUICKSTEP: Fast and accurate density functional calculations using a + mixed Gaussian and plane waves approach. + https://dx.doi.org/10.1016/j.cpc.2004.12.014 + + Frigo, M; Johnson, SG. + PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). + The design and implementation of FFTW3. + https://dx.doi.org/10.1109/JPROC.2004.840301 + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003). + An efficient orbital transformation method for electronic structure + calculations. + https://dx.doi.org/10.1063/1.1543154 + + Hartwigsen, C; Goedecker, S; Hutter, J. + PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). + Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. + https://dx.doi.org/10.1103/PhysRevB.58.3641 + + Dudarev, SL; Botton, GA; Savrasov, SY; Humphreys, CJ; Sutton, AP. + PHYSICAL REVIEW B, 57 (3), 1505-1509 (1998). + Electron-energy-loss spectra and the structural stability of + nickel oxide: An LSDA+U study. + https://dx.doi.org/10.1103/PhysRevB.57.1505 + + Lippert, G; Hutter, J; Parrinello, M. + MOLECULAR PHYSICS, 92 (3), 477-487 (1997). + A hybrid Gaussian and plane wave density functional scheme. + https://dx.doi.org/10.1080/002689797170220 + + Dudarev, SL; Manh, DN; Sutton, AP. + PHILOSOPHICAL MAGAZINE B, 75 (5), 613-628 (1997). + Effect of Mott-Hubbard correlations on the electronic + structure and structural stability of uranium dioxide. + https://dx.doi.org/10.1080/13642819708202343 + + Perdew, JP; Burke, K; Ernzerhof, M. + PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). + Generalized gradient approximation made simple. + https://dx.doi.org/10.1103/PhysRevLett.77.3865 + + Goedecker, S; Teter, M; Hutter, J. + PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). + Separable dual-space Gaussian pseudopotentials. + https://dx.doi.org/10.1103/PhysRevB.54.1703 + + + ------------------------------------------------------------------------------- + - - + - T I M I N G - + - - + ------------------------------------------------------------------------------- + SUBROUTINE CALLS ASD SELF TIME TOTAL TIME + MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM + CP2K 1 1.0 0.092 0.166 2019.026 2019.061 + qs_forces 1 2.0 0.008 0.033 2017.981 2018.020 + qs_energies 1 3.0 0.013 0.040 2014.008 2014.043 + scf_env_do_scf 1 4.0 0.001 0.007 2010.851 2010.890 + scf_env_do_scf_inner_loop 800 5.0 0.034 0.159 1971.799 1971.913 + rebuild_ks_matrix 801 7.0 0.003 0.006 1009.955 1010.318 + qs_ks_build_kohn_sham_matrix 801 8.0 0.087 0.101 1009.952 1010.313 + qs_ks_update_qs_env 816 6.0 0.005 0.006 1007.289 1007.650 + qs_rho_update_rho 801 6.0 0.005 0.009 878.561 878.808 + calculate_rho_elec 1602 7.0 550.991 615.384 878.556 878.803 + pw_transfer 21236 10.5 1.210 1.427 545.966 586.823 + fft_wrap_pw1pw2 19634 11.5 0.212 0.264 541.342 582.636 + fft_wrap_pw1pw2_600 12422 12.9 35.341 42.417 512.794 553.207 + qs_vxc_create 801 9.0 0.015 0.024 541.164 544.381 + fft3d_ps 19634 13.5 200.662 224.648 431.731 503.149 + sum_up_and_integrate 401 9.0 0.874 1.016 424.695 424.741 + integrate_v_rspace 802 10.0 281.172 307.771 423.819 424.289 + xc_rho_set_and_dset_create 801 11.0 5.004 5.502 372.303 389.140 + density_rs2pw 1602 8.0 0.081 0.094 297.136 353.697 + xc_vxc_pw_create 401 10.0 6.103 7.110 347.672 350.888 + mp_alltoall_z22v 19634 15.5 184.021 332.642 184.021 332.642 + rs_pw_transfer 9621 10.0 0.129 0.166 212.814 266.602 + xc_exc_calc 400 10.0 0.499 0.547 193.477 193.481 + x_to_yz 8413 15.2 27.370 36.384 131.582 176.953 + yz_to_x 6413 14.1 14.536 19.261 93.566 171.443 + xc_functional_eval 801 12.0 0.006 0.007 141.414 158.861 + pbe_lsd_eval 801 13.0 141.408 158.855 141.408 158.855 + rs_pw_transfer_RS2PW_600 1604 10.0 27.225 34.160 99.458 155.855 + mp_waitany 495734 12.0 95.444 145.938 95.444 145.938 + qs_scf_new_mos 800 6.0 0.004 0.006 117.821 118.162 + qs_scf_loop_do_ot 800 7.0 0.006 0.007 117.818 118.158 + potential_pw2rs 802 11.0 0.109 0.125 113.364 113.939 + dbcsr_multiply_generic 19037 10.7 0.980 1.029 110.273 112.146 + ot_scf_mini 800 8.0 0.025 0.030 106.208 106.881 + multiply_cannon 19037 11.7 2.979 3.161 70.811 79.658 + mp_sum_d 31066 11.6 17.380 68.438 17.380 68.438 + rs_distribute_matrix 2406 9.0 1.243 2.100 34.572 54.933 + mp_waitall_1 2305968 13.6 44.793 54.794 44.793 54.794 + mp_alltoall_d11v 12391 12.9 32.902 54.453 32.902 54.453 + pw_scatter_p 10017 14.3 40.905 46.466 40.905 46.466 + rs_pw_transfer_PW2RS_600 805 13.0 24.735 28.075 43.848 46.334 + ot_mini 800 9.0 0.008 0.014 43.907 44.192 + multiply_cannon_multrec 456888 12.7 29.184 40.419 29.256 40.493 + ------------------------------------------------------------------------------- + + The number of warnings for this run is : 3 + + ------------------------------------------------------------------------------- + **** **** ****** ** PROGRAM ENDED AT 2021-07-01 18:20:32.755 + ***** ** *** *** ** PROGRAM RAN ON c53-018 + ** **** ****** PROGRAM RAN BY ybzhuang + ***** ** ** ** ** PROGRAM PROCESS ID 394775 + **** ** ******* ** PROGRAM STOPPED IN /data/ybzhuang/workdirs/CoO100-ml/wor + kdirs/fp/52dbdd53-8307-41df-80be-dc25 + da11e058/task.000.000178 diff --git a/tests/cp2k/cp2k_output b/tests/cp2k/cp2k_normal_output/cp2k_output similarity index 99% rename from tests/cp2k/cp2k_output rename to tests/cp2k/cp2k_normal_output/cp2k_output index 0aa678f37..a28c7fa27 100644 --- a/tests/cp2k/cp2k_output +++ b/tests/cp2k/cp2k_normal_output/cp2k_output @@ -1197,7 +1197,7 @@ Total energy: -1761.41773472839827 - *** WARNING in qs_scf.F:542 :: SCF run NOT converged *** + *** SCF run converged in 47 steps *** Integrated absolute spin density : 58.8663280160 diff --git a/tests/cp2k/cp2k_normal_output/deepmd/set.000/box.npy b/tests/cp2k/cp2k_normal_output/deepmd/set.000/box.npy new file mode 100644 index 000000000..0a3b8a932 Binary files /dev/null and b/tests/cp2k/cp2k_normal_output/deepmd/set.000/box.npy differ diff --git a/tests/cp2k/cp2k_normal_output/deepmd/set.000/coord.npy b/tests/cp2k/cp2k_normal_output/deepmd/set.000/coord.npy new file mode 100644 index 000000000..cebfc4725 Binary files /dev/null and b/tests/cp2k/cp2k_normal_output/deepmd/set.000/coord.npy differ diff --git a/tests/cp2k/cp2k_normal_output/deepmd/set.000/energy.npy b/tests/cp2k/cp2k_normal_output/deepmd/set.000/energy.npy new file mode 100644 index 000000000..2760be3ad Binary files /dev/null and b/tests/cp2k/cp2k_normal_output/deepmd/set.000/energy.npy differ diff --git a/tests/cp2k/cp2k_normal_output/deepmd/set.000/force.npy b/tests/cp2k/cp2k_normal_output/deepmd/set.000/force.npy new file mode 100644 index 000000000..485ef6eb8 Binary files /dev/null and b/tests/cp2k/cp2k_normal_output/deepmd/set.000/force.npy differ diff --git a/tests/cp2k/cp2k_normal_output/deepmd/set.000/virial.npy b/tests/cp2k/cp2k_normal_output/deepmd/set.000/virial.npy new file mode 100644 index 000000000..65ef8d815 Binary files /dev/null and b/tests/cp2k/cp2k_normal_output/deepmd/set.000/virial.npy differ diff --git a/tests/cp2k/cp2k_normal_output/deepmd/type.raw b/tests/cp2k/cp2k_normal_output/deepmd/type.raw new file mode 100644 index 000000000..d4ac33f5b --- /dev/null +++ b/tests/cp2k/cp2k_normal_output/deepmd/type.raw @@ -0,0 +1,30 @@ +0 +1 +0 +1 +0 +1 +0 +1 +0 +1 +0 +1 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 diff --git a/tests/cp2k/cp2k_normal_output/deepmd/type_map.raw b/tests/cp2k/cp2k_normal_output/deepmd/type_map.raw new file mode 100644 index 000000000..c4f35761f --- /dev/null +++ b/tests/cp2k/cp2k_normal_output/deepmd/type_map.raw @@ -0,0 +1,3 @@ +Fe1 +Fe2 +O diff --git a/tests/cp2k/cp2k_output_2 b/tests/cp2k/cp2k_output_2 deleted file mode 100644 index 48f04b615..000000000 --- a/tests/cp2k/cp2k_output_2 +++ /dev/null @@ -1,2288 +0,0 @@ - DBCSR| Multiplication driver BLAS - DBCSR| Multrec recursion limit 512 - DBCSR| Multiplication stack size 1000 - DBCSR| Maximum elements for images UNLIMITED - DBCSR| Multiplicative factor virtual images 1 - DBCSR| Randmat seed 12341313 - DBCSR| Multiplication size stacks 3 - DBCSR| Number of 3D layers SINGLE - DBCSR| Use MPI memory allocation T - DBCSR| Use RMA algorithm F - DBCSR| Use Communication thread T - DBCSR| Communication thread load 87 - - - **** **** ****** ** PROGRAM STARTED AT 2019-08-10 12:43:41.832 - ***** ** *** *** ** PROGRAM STARTED ON c038 - ** **** ****** PROGRAM STARTED BY fengw - ***** ** ** ** ** PROGRAM PROCESS ID 21094 - **** ** ******* ** PROGRAM STARTED IN /data/fengw/PC-LiTFSI/energy/BLYP/0.3 - 7_CBM_VBM/KS/29000/test - - CP2K| version string: CP2K version 4.1 - CP2K| source code revision number: svn:17462 - CP2K| cp2kflags: omp libint fftw3 libxc parallel mpi3 scalapack libderiv_max_am - CP2K| 1=5 libint_max_am=6 - CP2K| is freely available from https://www.cp2k.org/ - CP2K| Program compiled at Tue May 2 22:33:05 CST 2017 - CP2K| Program compiled on mgt - CP2K| Program compiled for Linux-x86-64-gfortran - CP2K| Data directory path /share/soft/cp2k-4.1/data - CP2K| Input file name input.inp - - GLOBAL| Force Environment number 1 - GLOBAL| Basis set file name /data/fengw/data/GTH_BASIS_SETS - GLOBAL| Potential file name /data/fengw/data/GTH_POTENTIALS - GLOBAL| MM Potential file name MM_POTENTIAL - GLOBAL| Coordinate file name __STD_INPUT__ - GLOBAL| Method name CP2K - GLOBAL| Project name Solv_0.37-0.0 - GLOBAL| Preferred FFT library FFTW3 - GLOBAL| Preferred diagonalization lib. SL - GLOBAL| Run type ENERGY_FORCE - GLOBAL| All-to-all communication in single precision F - GLOBAL| FFTs using library dependent lengths F - GLOBAL| Global print level MEDIUM - GLOBAL| Total number of message passing processes 28 - GLOBAL| Number of threads for this process 1 - GLOBAL| This output is from process 0 - GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2680 v4 @ 2.40GHz - - MEMORY| system memory details [Kb] - MEMORY| rank 0 min max average - MEMORY| MemTotal 65125420 65125420 65125420 65125420 - MEMORY| MemFree 44849788 44849788 44849788 44849788 - MEMORY| Buffers 144020 144020 144020 144020 - MEMORY| Cached 18013976 18013976 18013976 18013976 - MEMORY| Slab 402832 402832 402832 402832 - MEMORY| SReclaimable 174504 174504 174504 174504 - MEMORY| MemLikelyFree 63182288 63182288 63182288 63182288 - - - *** Fundamental physical constants (SI units) *** - - *** Literature: B. J. Mohr and B. N. Taylor, - *** CODATA recommended values of the fundamental physical - *** constants: 2006, Web Version 5.1 - *** http://physics.nist.gov/constants - - Speed of light in vacuum [m/s] 2.99792458000000E+08 - Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 - Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 - Planck constant (h) [J*s] 6.62606896000000E-34 - Planck constant (h-bar) [J*s] 1.05457162825177E-34 - Elementary charge [C] 1.60217648700000E-19 - Electron mass [kg] 9.10938215000000E-31 - Electron g factor [ ] -2.00231930436220E+00 - Proton mass [kg] 1.67262163700000E-27 - Fine-structure constant 7.29735253760000E-03 - Rydberg constant [1/m] 1.09737315685270E+07 - Avogadro constant [1/mol] 6.02214179000000E+23 - Boltzmann constant [J/K] 1.38065040000000E-23 - Atomic mass unit [kg] 1.66053878200000E-27 - Bohr radius [m] 5.29177208590000E-11 - - *** Conversion factors *** - - [u] -> [a.u.] 1.82288848426455E+03 - [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 - [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 - [a.u.] -> [s] 2.41888432650478E-17 - [a.u.] -> [fs] 2.41888432650478E-02 - [a.u.] -> [J] 4.35974393937059E-18 - [a.u.] -> [N] 8.23872205491840E-08 - [a.u.] -> [K] 3.15774647902944E+05 - [a.u.] -> [kJ/mol] 2.62549961709828E+03 - [a.u.] -> [kcal/mol] 6.27509468713739E+02 - [a.u.] -> [Pa] 2.94210107994716E+13 - [a.u.] -> [bar] 2.94210107994716E+08 - [a.u.] -> [atm] 2.90362800883016E+08 - [a.u.] -> [eV] 2.72113838565563E+01 - [a.u.] -> [Hz] 6.57968392072181E+15 - [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 - [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 - - - CELL_TOP| Volume [angstrom^3]: 4499.480 - CELL_TOP| Vector a [angstrom 16.509 0.000 0.000 |a| = 16.509 - CELL_TOP| Vector b [angstrom 0.000 16.509 0.000 |b| = 16.509 - CELL_TOP| Vector c [angstrom 0.000 0.000 16.509 |c| = 16.509 - CELL_TOP| Angle (b,c), alpha [degree]: 90.000 - CELL_TOP| Angle (a,c), beta [degree]: 90.000 - CELL_TOP| Angle (a,b), gamma [degree]: 90.000 - CELL_TOP| Numerically orthorhombic: YES - - GENERATE| Preliminary Number of Bonds generated: 0 - GENERATE| Achieved consistency in connectivity generation. - - CELL| Volume [angstrom^3]: 4499.480 - CELL| Vector a [angstrom]: 16.509 0.000 0.000 |a| = 16.509 - CELL| Vector b [angstrom]: 0.000 16.509 0.000 |b| = 16.509 - CELL| Vector c [angstrom]: 0.000 0.000 16.509 |c| = 16.509 - CELL| Angle (b,c), alpha [degree]: 90.000 - CELL| Angle (a,c), beta [degree]: 90.000 - CELL| Angle (a,b), gamma [degree]: 90.000 - CELL| Numerically orthorhombic: YES - - CELL_REF| Volume [angstrom^3]: 4499.480 - CELL_REF| Vector a [angstrom 16.509 0.000 0.000 |a| = 16.509 - CELL_REF| Vector b [angstrom 0.000 16.509 0.000 |b| = 16.509 - CELL_REF| Vector c [angstrom 0.000 0.000 16.509 |c| = 16.509 - CELL_REF| Angle (b,c), alpha [degree]: 90.000 - CELL_REF| Angle (a,c), beta [degree]: 90.000 - CELL_REF| Angle (a,b), gamma [degree]: 90.000 - CELL_REF| Numerically orthorhombic: YES - - ******************************************************************************* - ******************************************************************************* - ** ** - ** ##### ## ## ** - ** ## ## ## ## ## ** - ** ## ## ## ###### ** - ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** - ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** - ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** - ** ## ### ## ## ## ## ## ## ## ## ## ## ** - ** ####### ##### ## ##### ## ## #### ## ##### ## ** - ** ## ## ** - ** ** - ** ... make the atoms dance ** - ** ** - ** Copyright (C) by CP2K developers group (2000 - 2016) ** - ** ** - ******************************************************************************* - - DFT| Spin restricted Kohn-Sham (RKS) calculation RKS - DFT| Multiplicity 1 - DFT| Number of spin states 1 - DFT| Charge 0 - DFT| Self-interaction correction (SIC) NO - DFT| Cutoffs: density 1.000000E-10 - DFT| gradient 1.000000E-10 - DFT| tau 1.000000E-10 - DFT| cutoff_smoothing_range 0.000000E+00 - DFT| XC density smoothing NN50 - DFT| XC derivatives NN50_SMOOTH - FUNCTIONAL| ROUTINE=NEW - FUNCTIONAL| BECKE88: - FUNCTIONAL| A. Becke, Phys. Rev. A 38, 3098 (1988) {LDA version} - FUNCTIONAL| LYP: - FUNCTIONAL| C. Lee, W. Yang, R.G. Parr, Phys. Rev. B, 37, 785 (1988) {LDA versi - FUNCTIONAL| on} - vdW POTENTIAL| Pair Potential - vdW POTENTIAL| DFT-D3 (Version 3.1) - vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010) - vdW POTENTIAL| Zero Damping - vdW POTENTIAL| Cutoff Radius [Bohr]: 20.00 - vdW POTENTIAL| s6 Scaling Factor: 1.0000 - vdW POTENTIAL| sr6 Scaling Factor: 1.0940 - vdW POTENTIAL| s8 Scaling Factor: 1.6820 - vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05 - - QS| Method: GPW - QS| Density plane wave grid type NON-SPHERICAL FULLSPACE - QS| Number of grid levels: 4 - QS| Density cutoff [a.u.]: 250.0 - QS| Multi grid cutoff [a.u.]: 1) grid level 250.0 - QS| 2) grid level 83.3 - QS| 3) grid level 27.8 - QS| 4) grid level 9.3 - QS| Grid level progression factor: 3.0 - QS| Relative density cutoff [a.u.]: 30.0 - QS| Consistent realspace mapping and integration - QS| Interaction thresholds: eps_pgf_orb: 1.0E-15 - QS| eps_filter_matrix: 0.0E+00 - QS| eps_core_charge: 1.0E-14 - QS| eps_rho_gspace: 1.0E-12 - QS| eps_rho_rspace: 1.0E-12 - QS| eps_gvg_rspace: 1.0E-06 - QS| eps_ppl: 1.0E-02 - QS| eps_ppnl: 1.0E-08 - - - ATOMIC KIND INFORMATION - - 1. Atomic kind: C Number of atoms: 4 - - Orbital Basis Set DZVP-GTH - - Number of orbital shell sets: 2 - Number of orbital shells: 5 - Number of primitive Cartesian functions: 5 - Number of Cartesian basis functions: 14 - Number of spherical basis functions: 13 - Norm type: 2 - - Normalised Cartesian orbitals: - - Set Shell Orbital Exponent Coefficient - - 1 1 2s 4.336238 0.319274 - 1.288184 -0.025219 - 0.403777 -0.248447 - 0.118788 -0.057170 - - 1 2 3s 4.336238 0.000000 - 1.288184 0.000000 - 0.403777 0.000000 - 0.118788 0.144208 - - 1 3 3px 4.336238 -0.783226 - 1.288184 -0.542954 - 0.403777 -0.216197 - 0.118788 -0.040339 - 1 3 3py 4.336238 -0.783226 - 1.288184 -0.542954 - 0.403777 -0.216197 - 0.118788 -0.040339 - 1 3 3pz 4.336238 -0.783226 - 1.288184 -0.542954 - 0.403777 -0.216197 - 0.118788 -0.040339 - - 1 4 4px 4.336238 0.000000 - 1.288184 0.000000 - 0.403777 0.000000 - 0.118788 0.099404 - 1 4 4py 4.336238 0.000000 - 1.288184 0.000000 - 0.403777 0.000000 - 0.118788 0.099404 - 1 4 4pz 4.336238 0.000000 - 1.288184 0.000000 - 0.403777 0.000000 - 0.118788 0.099404 - - 2 1 3dx2 0.550000 0.578155 - 2 1 3dxy 0.550000 1.001394 - 2 1 3dxz 0.550000 1.001394 - 2 1 3dy2 0.550000 0.578155 - 2 1 3dyz 0.550000 1.001394 - 2 1 3dz2 0.550000 0.578155 - - Potential information for GTH-BLYP-q4 - - Description: Goedecker-Teter-Hutter pseudopotential - Goedecker et al., PRB 54, 1703 (1996) - Hartwigsen et al., PRB 58, 3641 (1998) - Krack, TCA 114, 145 (2005) - - Gaussian exponent of the core charge distribution: 4.374886 - Electronic configuration (s p d ...): 2 2 - - Parameters of the local part of the GTH pseudopotential: - - rloc C1 C2 C3 C4 - 0.338066 -9.136269 1.429260 - - Parameters of the non-local part of the GTH pseudopotential: - - l r(l) h(i,j,l) - - 0 0.302322 9.665512 - 1 0.286379 - - 2. Atomic kind: H Number of atoms: 6 - - Orbital Basis Set DZVP-GTH - - Number of orbital shell sets: 2 - Number of orbital shells: 3 - Number of primitive Cartesian functions: 5 - Number of Cartesian basis functions: 5 - Number of spherical basis functions: 5 - Norm type: 2 - - Normalised Cartesian orbitals: - - Set Shell Orbital Exponent Coefficient - - 1 1 1s 8.374435 -0.099425 - 1.805868 -0.148088 - 0.485253 -0.165568 - 0.165824 -0.102436 - - 1 2 2s 8.374435 0.000000 - 1.805868 0.000000 - 0.485253 0.000000 - 0.165824 0.185202 - - 2 1 2px 0.727000 0.956881 - 2 1 2py 0.727000 0.956881 - 2 1 2pz 0.727000 0.956881 - - Potential information for GTH-BLYP-q1 - - Description: Goedecker-Teter-Hutter pseudopotential - Goedecker et al., PRB 54, 1703 (1996) - Hartwigsen et al., PRB 58, 3641 (1998) - Krack, TCA 114, 145 (2005) - - Gaussian exponent of the core charge distribution: 12.500000 - Electronic configuration (s p d ...): 1 - - Parameters of the local part of the GTH pseudopotential: - - rloc C1 C2 C3 C4 - 0.200000 -4.195961 0.730498 - - 3. Atomic kind: O Number of atoms: 3 - - Orbital Basis Set DZVP-GTH - - Number of orbital shell sets: 2 - Number of orbital shells: 5 - Number of primitive Cartesian functions: 5 - Number of Cartesian basis functions: 14 - Number of spherical basis functions: 13 - Norm type: 2 - - Normalised Cartesian orbitals: - - Set Shell Orbital Exponent Coefficient - - 1 1 2s 8.304386 0.526521 - 2.457948 -0.055011 - 0.759737 -0.404341 - 0.213639 -0.086026 - - 1 2 3s 8.304386 0.000000 - 2.457948 0.000000 - 0.759737 0.000000 - 0.213639 0.223960 - - 1 3 3px 8.304386 -2.000755 - 2.457948 -1.321076 - 0.759737 -0.480332 - 0.213639 -0.078647 - 1 3 3py 8.304386 -2.000755 - 2.457948 -1.321076 - 0.759737 -0.480332 - 0.213639 -0.078647 - 1 3 3pz 8.304386 -2.000755 - 2.457948 -1.321076 - 0.759737 -0.480332 - 0.213639 -0.078647 - - 1 4 4px 8.304386 0.000000 - 2.457948 0.000000 - 0.759737 0.000000 - 0.213639 0.207033 - 1 4 4py 8.304386 0.000000 - 2.457948 0.000000 - 0.759737 0.000000 - 0.213639 0.207033 - 1 4 4pz 8.304386 0.000000 - 2.457948 0.000000 - 0.759737 0.000000 - 0.213639 0.207033 - - 2 1 3dx2 1.185000 2.215218 - 2 1 3dxy 1.185000 3.836871 - 2 1 3dxz 1.185000 3.836871 - 2 1 3dy2 1.185000 2.215218 - 2 1 3dyz 1.185000 3.836871 - 2 1 3dz2 1.185000 2.215218 - - Potential information for GTH-BLYP-q6 - - Description: Goedecker-Teter-Hutter pseudopotential - Goedecker et al., PRB 54, 1703 (1996) - Hartwigsen et al., PRB 58, 3641 (1998) - Krack, TCA 114, 145 (2005) - - Gaussian exponent of the core charge distribution: 8.438331 - Electronic configuration (s p d ...): 2 4 - - Parameters of the local part of the GTH pseudopotential: - - rloc C1 C2 C3 C4 - 0.243420 -16.991892 2.566142 - - Parameters of the non-local part of the GTH pseudopotential: - - l r(l) h(i,j,l) - - 0 0.220831 18.388851 - 1 0.217201 - - - MOLECULE KIND INFORMATION - - - All atoms are their own molecule, skipping detailed information - - - TOTAL NUMBERS AND MAXIMUM NUMBERS - - Total number of - Atomic kinds: 3 - - Atoms: 13 - - Shell sets: 26 - - Shells: 53 - - Primitive Cartesian functions: 65 - - Cartesian basis functions: 128 - - Spherical basis functions: 121 - - Maximum angular momentum of- Orbital basis functions: 2 - - Local part of the GTH pseudopotential: 2 - - Non-local part of the GTH pseudopotential: 0 - - - MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom - - Atom Kind Element X Y Z Z(eff) Mass - - 1 1 C 6 8.502557 13.615841 13.959087 4.00 12.0107 - 2 1 C 6 7.337961 15.436979 13.231602 4.00 12.0107 - 3 1 C 6 7.898228 15.711577 14.610790 4.00 12.0107 - 4 2 H 1 6.191067 15.347699 13.085878 1.00 1.0079 - 5 3 O 8 7.966143 14.222136 12.790193 6.00 15.9994 - 6 1 C 6 7.734765 16.557145 12.069222 4.00 12.0107 - 7 2 H 1 7.130790 15.862453 15.339187 1.00 1.0079 - 8 2 H 1 8.737614 16.468567 14.497932 1.00 1.0079 - 9 3 O 8 8.496264 14.451055 14.990319 6.00 15.9994 - 10 3 O 8 8.899322 12.523607 13.901094 6.00 15.9994 - 11 2 H 1 7.514778 17.615787 12.389690 1.00 1.0079 - 12 2 H 1 8.850553 16.479587 11.921136 1.00 1.0079 - 13 2 H 1 7.059051 16.153899 11.247693 1.00 1.0079 - - - - - SCF PARAMETERS Density guess: RESTART - -------------------------------------------------------- - max_scf: 50 - max_scf_history: 0 - max_diis: 4 - -------------------------------------------------------- - eps_scf: 1.00E-06 - eps_scf_history: 0.00E+00 - eps_diis: 1.00E-01 - eps_eigval: 1.00E-05 - -------------------------------------------------------- - level_shift [a.u.]: 0.00 - -------------------------------------------------------- - Outer loop SCF in use - No variables optimised in outer loop - eps_scf 1.00E-06 - max_scf 10 - No outer loop optimization - step_size 3.00E-02 - - PW_GRID| Information for grid number 1 - PW_GRID| Grid distributed over 28 processors - PW_GRID| Real space group dimensions 28 1 - PW_GRID| the grid is blocked: NO - PW_GRID| Cutoff [a.u.] 250.0 - PW_GRID| spherical cutoff: NO - PW_GRID| Bounds 1 -112 112 Points: 225 - PW_GRID| Bounds 2 -112 112 Points: 225 - PW_GRID| Bounds 3 -112 112 Points: 225 - PW_GRID| Volume element (a.u.^3) 0.2666E-02 Volume (a.u.^3) 30363.9949 - PW_GRID| Grid span FULLSPACE - PW_GRID| Distribution Average Max Min - PW_GRID| G-Vectors 406808.0 407025 406800 - PW_GRID| G-Rays 1808.0 1809 1808 - PW_GRID| Real Space Points 406808.0 455625 405000 - - PW_GRID| Information for grid number 2 - PW_GRID| Grid distributed over 28 processors - PW_GRID| Real space group dimensions 28 1 - PW_GRID| the grid is blocked: NO - PW_GRID| Cutoff [a.u.] 83.3 - PW_GRID| spherical cutoff: NO - PW_GRID| Bounds 1 -67 67 Points: 135 - PW_GRID| Bounds 2 -67 67 Points: 135 - PW_GRID| Bounds 3 -67 67 Points: 135 - PW_GRID| Volume element (a.u.^3) 0.1234E-01 Volume (a.u.^3) 30363.9949 - PW_GRID| Grid span FULLSPACE - PW_GRID| Distribution Average Max Min - PW_GRID| G-Vectors 87870.5 88020 87750 - PW_GRID| G-Rays 650.9 652 650 - PW_GRID| Real Space Points 87870.5 91125 72900 - - PW_GRID| Information for grid number 3 - PW_GRID| Grid distributed over 28 processors - PW_GRID| Real space group dimensions 28 1 - PW_GRID| the grid is blocked: NO - PW_GRID| Cutoff [a.u.] 27.8 - PW_GRID| spherical cutoff: NO - PW_GRID| Bounds 1 -37 37 Points: 75 - PW_GRID| Bounds 2 -37 37 Points: 75 - PW_GRID| Bounds 3 -37 37 Points: 75 - PW_GRID| Volume element (a.u.^3) 0.7197E-01 Volume (a.u.^3) 30363.9949 - PW_GRID| Grid span FULLSPACE - PW_GRID| Distribution Average Max Min - PW_GRID| G-Vectors 15067.0 15150 14850 - PW_GRID| G-Rays 200.9 202 198 - PW_GRID| Real Space Points 15067.0 16875 11250 - - PW_GRID| Information for grid number 4 - PW_GRID| Grid distributed over 28 processors - PW_GRID| Real space group dimensions 28 1 - PW_GRID| the grid is blocked: NO - PW_GRID| Cutoff [a.u.] 9.3 - PW_GRID| spherical cutoff: NO - PW_GRID| Bounds 1 -22 22 Points: 45 - PW_GRID| Bounds 2 -22 22 Points: 45 - PW_GRID| Bounds 3 -22 22 Points: 45 - PW_GRID| Volume element (a.u.^3) 0.3332 Volume (a.u.^3) 30363.9949 - PW_GRID| Grid span FULLSPACE - PW_GRID| Distribution Average Max Min - PW_GRID| G-Vectors 3254.5 3285 3195 - PW_GRID| G-Rays 72.3 73 71 - PW_GRID| Real Space Points 3254.5 4050 2025 - - POISSON| Solver PERIODIC - POISSON| Periodicity XYZ - - RS_GRID| Information for grid number 1 - RS_GRID| Bounds 1 -112 112 Points: 225 - RS_GRID| Bounds 2 -112 112 Points: 225 - RS_GRID| Bounds 3 -112 112 Points: 225 - RS_GRID| Real space distribution over 4 groups - RS_GRID| Real space distribution along direction 2 - RS_GRID| Border size 25 - RS_GRID| Real space distribution over 7 groups - RS_GRID| Real space distribution along direction 3 - RS_GRID| Border size 25 - RS_GRID| Distribution Average Max Min - RS_GRID| Planes 106.2 107 106 - RS_GRID| Distribution Average Max Min - RS_GRID| Planes 82.1 83 82 - - RS_GRID| Information for grid number 2 - RS_GRID| Bounds 1 -67 67 Points: 135 - RS_GRID| Bounds 2 -67 67 Points: 135 - RS_GRID| Bounds 3 -67 67 Points: 135 - RS_GRID| Real space distribution over 4 groups - RS_GRID| Real space distribution along direction 2 - RS_GRID| Border size 28 - RS_GRID| Real space distribution over 7 groups - RS_GRID| Real space distribution along direction 3 - RS_GRID| Border size 28 - RS_GRID| Distribution Average Max Min - RS_GRID| Planes 89.8 90 89 - RS_GRID| Distribution Average Max Min - RS_GRID| Planes 75.3 76 75 - - RS_GRID| Information for grid number 3 - RS_GRID| Bounds 1 -37 37 Points: 75 - RS_GRID| Bounds 2 -37 37 Points: 75 - RS_GRID| Bounds 3 -37 37 Points: 75 - RS_GRID| Real space fully replicated - RS_GRID| Group size 1 - - RS_GRID| Information for grid number 4 - RS_GRID| Bounds 1 -22 22 Points: 45 - RS_GRID| Bounds 2 -22 22 Points: 45 - RS_GRID| Bounds 3 -22 22 Points: 45 - RS_GRID| Real space fully replicated - RS_GRID| Group size 1 - - DISTRIBUTION OF THE PARTICLES (ROWS) - Process row Number of particles Number of matrix rows - 0 7 -1 - 1 6 -1 - Sum 13 -1 - - DISTRIBUTION OF THE PARTICLES (COLUMNS) - Process col Number of particles Number of matrix columns - 0 1 -1 - 1 1 -1 - 2 1 -1 - 3 1 -1 - 4 1 -1 - 5 1 -1 - 6 1 -1 - 7 1 -1 - 8 1 -1 - 9 1 -1 - 10 1 -1 - 11 1 -1 - 12 1 -1 - 13 0 -1 - Sum 13 -1 - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 261 - Total number of matrix elements: 26357 - Average number of particle pairs: 10 - Maximum number of particle pairs: 25 - Average number of matrix element: 942 - Maximum number of matrix elements: 3393 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 91 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 4 - Maximum number of blocks per CPU: 5 - Average number of matrix elements per CPU: 295 - Maximum number of matrix elements per CPU: 647 - - Number of electrons: 40 - Number of occupied orbitals: 20 - Number of molecular orbitals: 20 - - Number of orbital functions: 121 - Number of independent orbital functions: 121 - - Extrapolation method: initial_guess - - *** WARNING in qs_initial_guess.F:262 :: User requested to restart the *** - *** wavefunction from the file named: ./Solv_0.37-0.0-RESTART.wfn. This *** - *** file does not exist. Please check the existence of the file or change *** - *** properly the value of the keyword WFN_RESTART_FILE_NAME. Calculation *** - *** continues using ATOMIC GUESS. *** - - - Atomic guess: The first density matrix is obtained in terms of atomic orbitals - and electronic configurations assigned to each atomic kind - - Guess for atomic kind: C - - Electronic structure - Total number of core electrons 2.00 - Total number of valence electrons 4.00 - Total number of electrons 6.00 - Multiplicity not specified - S [ 2.00] 2.00 - P 2.00 - - - ******************************************************************************* - Iteration Convergence Energy [au] - ******************************************************************************* - 1 0.327231 -5.171846354414 - 2 0.243406 -5.237407211855 - 3 0.585645E-03 -5.283736081319 - 4 0.113344E-04 -5.283736390449 - 5 0.562146E-05 -5.283736390525 - 6 0.373780E-05 -5.283736390538 - 7 0.387614E-07 -5.283736390549 - - Energy components [Hartree] Total Energy :: -5.283736390549 - Band Energy :: -1.318690543615 - Kinetic Energy :: 3.419941553466 - Potential Energy :: -8.703677944015 - Virial (-V/T) :: 2.544978564091 - Core Energy :: -8.294092137394 - XC Energy :: -1.376676470246 - Coulomb Energy :: 4.387032217090 - Total Pseudopotential Energy :: -11.748318778537 - Local Pseudopotential Energy :: -12.388386202901 - Nonlocal Pseudopotential Energy :: 0.640067424364 - Confinement :: 0.342850876775 - - Orbital energies State L Occupation Energy[a.u.] Energy[eV] - - 1 0 2.000 -0.483269 -13.150417 - - 1 1 2.000 -0.176076 -4.791281 - - - Total Electron Density at R=0: 0.000246 - - Guess for atomic kind: H - - Electronic structure - Total number of core electrons 0.00 - Total number of valence electrons 1.00 - Total number of electrons 1.00 - Multiplicity not specified - S 1.00 - - - ******************************************************************************* - Iteration Convergence Energy [au] - ******************************************************************************* - 1 0.146049E-02 -0.421767924009 - 2 0.155986E-03 -0.421770124406 - 3 0.193312E-07 -0.421770149791 - - Energy components [Hartree] Total Energy :: -0.421770149791 - Band Energy :: -0.187795475903 - Kinetic Energy :: 0.476713143506 - Potential Energy :: -0.898483293297 - Virial (-V/T) :: 1.884746215910 - Core Energy :: -0.480212605621 - XC Energy :: -0.252068122890 - Coulomb Energy :: 0.310510578720 - Total Pseudopotential Energy :: -0.973576798689 - Local Pseudopotential Energy :: -0.973576798689 - Nonlocal Pseudopotential Energy :: 0.000000000000 - Confinement :: 0.166510495623 - - Orbital energies State L Occupation Energy[a.u.] Energy[eV] - - 1 0 1.000 -0.187795 -5.110175 - - - Total Electron Density at R=0: 0.223082 - - Guess for atomic kind: O - - Electronic structure - Total number of core electrons 2.00 - Total number of valence electrons 6.00 - Total number of electrons 8.00 - Multiplicity not specified - S [ 2.00] 2.00 - P 4.00 - - - ******************************************************************************* - Iteration Convergence Energy [au] - ******************************************************************************* - 1 1.69938 -14.798518114414 - 2 2.16886 -14.874253792865 - 3 0.907499E-01 -15.651960249323 - 4 0.348940E-02 -15.653277219447 - 5 0.142526E-02 -15.653278829294 - 6 0.884102E-03 -15.653279027439 - 7 0.268715E-04 -15.653279151165 - 8 0.171415E-06 -15.653279151285 - - Energy components [Hartree] Total Energy :: -15.653279151285 - Band Energy :: -2.985013233435 - Kinetic Energy :: 11.847839736451 - Potential Energy :: -27.501118887736 - Virial (-V/T) :: 2.321192681492 - Core Energy :: -26.146913442065 - XC Energy :: -3.156740274181 - Coulomb Energy :: 13.650374564961 - Total Pseudopotential Energy :: -38.029576734215 - Local Pseudopotential Energy :: -39.318981387664 - Nonlocal Pseudopotential Energy :: 1.289404653450 - Confinement :: 0.348235556985 - - Orbital energies State L Occupation Energy[a.u.] Energy[eV] - - 1 0 2.000 -0.860035 -23.402743 - - 1 1 4.000 -0.316236 -8.605214 - - - Total Electron Density at R=0: 0.000665 - Re-scaling the density matrix to get the right number of electrons - # Electrons Trace(P) Scaling factor - 40 40.000 1.000 - - - SCF WAVEFUNCTION OPTIMIZATION - - DBCSR| Multiplication driver BLAS - DBCSR| Multrec recursion limit 512 - DBCSR| Multiplication stack size 1000 - DBCSR| Maximum elements for images UNLIMITED - DBCSR| Multiplicative factor virtual images 1 - DBCSR| Randmat seed 12341313 - DBCSR| Multiplication size stacks 3 - DBCSR| Number of 3D layers SINGLE - DBCSR| Use MPI memory allocation T - DBCSR| Use RMA algorithm F - DBCSR| Use Communication thread T - DBCSR| Communication thread load 87 - - - **** **** ****** ** PROGRAM STARTED AT 2019-08-10 12:43:41.832 - ***** ** *** *** ** PROGRAM STARTED ON c038 - ** **** ****** PROGRAM STARTED BY fengw - ***** ** ** ** ** PROGRAM PROCESS ID 21094 - **** ** ******* ** PROGRAM STARTED IN /data/fengw/PC-LiTFSI/energy/BLYP/0.3 - 7_CBM_VBM/KS/29000/test - - CP2K| version string: CP2K version 4.1 - CP2K| source code revision number: svn:17462 - CP2K| cp2kflags: omp libint fftw3 libxc parallel mpi3 scalapack libderiv_max_am - CP2K| 1=5 libint_max_am=6 - CP2K| is freely available from https://www.cp2k.org/ - CP2K| Program compiled at Tue May 2 22:33:05 CST 2017 - CP2K| Program compiled on mgt - CP2K| Program compiled for Linux-x86-64-gfortran - CP2K| Data directory path /share/soft/cp2k-4.1/data - CP2K| Input file name input.inp - - GLOBAL| Force Environment number 1 - GLOBAL| Basis set file name /data/fengw/data/GTH_BASIS_SETS - GLOBAL| Potential file name /data/fengw/data/GTH_POTENTIALS - GLOBAL| MM Potential file name MM_POTENTIAL - GLOBAL| Coordinate file name __STD_INPUT__ - GLOBAL| Method name CP2K - GLOBAL| Project name Solv_0.37-0.0 - GLOBAL| Preferred FFT library FFTW3 - GLOBAL| Preferred diagonalization lib. SL - GLOBAL| Run type ENERGY_FORCE - GLOBAL| All-to-all communication in single precision F - GLOBAL| FFTs using library dependent lengths F - GLOBAL| Global print level MEDIUM - GLOBAL| Total number of message passing processes 28 - GLOBAL| Number of threads for this process 1 - GLOBAL| This output is from process 0 - GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2680 v4 @ 2.40GHz - - MEMORY| system memory details [Kb] - MEMORY| rank 0 min max average - MEMORY| MemTotal 65125420 65125420 65125420 65125420 - MEMORY| MemFree 44849788 44849788 44849788 44849788 - MEMORY| Buffers 144020 144020 144020 144020 - MEMORY| Cached 18013976 18013976 18013976 18013976 - MEMORY| Slab 402832 402832 402832 402832 - MEMORY| SReclaimable 174504 174504 174504 174504 - MEMORY| MemLikelyFree 63182288 63182288 63182288 63182288 - - - *** Fundamental physical constants (SI units) *** - - *** Literature: B. J. Mohr and B. N. Taylor, - *** CODATA recommended values of the fundamental physical - *** constants: 2006, Web Version 5.1 - *** http://physics.nist.gov/constants - - Speed of light in vacuum [m/s] 2.99792458000000E+08 - Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 - Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 - Planck constant (h) [J*s] 6.62606896000000E-34 - Planck constant (h-bar) [J*s] 1.05457162825177E-34 - Elementary charge [C] 1.60217648700000E-19 - Electron mass [kg] 9.10938215000000E-31 - Electron g factor [ ] -2.00231930436220E+00 - Proton mass [kg] 1.67262163700000E-27 - Fine-structure constant 7.29735253760000E-03 - Rydberg constant [1/m] 1.09737315685270E+07 - Avogadro constant [1/mol] 6.02214179000000E+23 - Boltzmann constant [J/K] 1.38065040000000E-23 - Atomic mass unit [kg] 1.66053878200000E-27 - Bohr radius [m] 5.29177208590000E-11 - - *** Conversion factors *** - - [u] -> [a.u.] 1.82288848426455E+03 - [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 - [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 - [a.u.] -> [s] 2.41888432650478E-17 - [a.u.] -> [fs] 2.41888432650478E-02 - [a.u.] -> [J] 4.35974393937059E-18 - [a.u.] -> [N] 8.23872205491840E-08 - [a.u.] -> [K] 3.15774647902944E+05 - [a.u.] -> [kJ/mol] 2.62549961709828E+03 - [a.u.] -> [kcal/mol] 6.27509468713739E+02 - [a.u.] -> [Pa] 2.94210107994716E+13 - [a.u.] -> [bar] 2.94210107994716E+08 - [a.u.] -> [atm] 2.90362800883016E+08 - [a.u.] -> [eV] 2.72113838565563E+01 - [a.u.] -> [Hz] 6.57968392072181E+15 - [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 - [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 - - - CELL_TOP| Volume [angstrom^3]: 4499.480 - CELL_TOP| Vector a [angstrom 16.509 0.000 0.000 |a| = 16.509 - CELL_TOP| Vector b [angstrom 0.000 16.509 0.000 |b| = 16.509 - CELL_TOP| Vector c [angstrom 0.000 0.000 16.509 |c| = 16.509 - CELL_TOP| Angle (b,c), alpha [degree]: 90.000 - CELL_TOP| Angle (a,c), beta [degree]: 90.000 - CELL_TOP| Angle (a,b), gamma [degree]: 90.000 - CELL_TOP| Numerically orthorhombic: YES - - GENERATE| Preliminary Number of Bonds generated: 0 - GENERATE| Achieved consistency in connectivity generation. - - CELL| Volume [angstrom^3]: 4499.480 - CELL| Vector a [angstrom]: 16.509 0.000 0.000 |a| = 16.509 - CELL| Vector b [angstrom]: 0.000 16.509 0.000 |b| = 16.509 - CELL| Vector c [angstrom]: 0.000 0.000 16.509 |c| = 16.509 - CELL| Angle (b,c), alpha [degree]: 90.000 - CELL| Angle (a,c), beta [degree]: 90.000 - CELL| Angle (a,b), gamma [degree]: 90.000 - CELL| Numerically orthorhombic: YES - - CELL_REF| Volume [angstrom^3]: 4499.480 - CELL_REF| Vector a [angstrom 16.509 0.000 0.000 |a| = 16.509 - CELL_REF| Vector b [angstrom 0.000 16.509 0.000 |b| = 16.509 - CELL_REF| Vector c [angstrom 0.000 0.000 16.509 |c| = 16.509 - CELL_REF| Angle (b,c), alpha [degree]: 90.000 - CELL_REF| Angle (a,c), beta [degree]: 90.000 - CELL_REF| Angle (a,b), gamma [degree]: 90.000 - CELL_REF| Numerically orthorhombic: YES - - ******************************************************************************* - ******************************************************************************* - ** ** - ** ##### ## ## ** - ** ## ## ## ## ## ** - ** ## ## ## ###### ** - ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** - ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** - ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** - ** ## ### ## ## ## ## ## ## ## ## ## ## ** - ** ####### ##### ## ##### ## ## #### ## ##### ## ** - ** ## ## ** - ** ** - ** ... make the atoms dance ** - ** ** - ** Copyright (C) by CP2K developers group (2000 - 2016) ** - ** ** - ******************************************************************************* - - DFT| Spin restricted Kohn-Sham (RKS) calculation RKS - DFT| Multiplicity 1 - DFT| Number of spin states 1 - DFT| Charge 0 - DFT| Self-interaction correction (SIC) NO - DFT| Cutoffs: density 1.000000E-10 - DFT| gradient 1.000000E-10 - DFT| tau 1.000000E-10 - DFT| cutoff_smoothing_range 0.000000E+00 - DFT| XC density smoothing NN50 - DFT| XC derivatives NN50_SMOOTH - FUNCTIONAL| ROUTINE=NEW - FUNCTIONAL| BECKE88: - FUNCTIONAL| A. Becke, Phys. Rev. A 38, 3098 (1988) {LDA version} - FUNCTIONAL| LYP: - FUNCTIONAL| C. Lee, W. Yang, R.G. Parr, Phys. Rev. B, 37, 785 (1988) {LDA versi - FUNCTIONAL| on} - vdW POTENTIAL| Pair Potential - vdW POTENTIAL| DFT-D3 (Version 3.1) - vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010) - vdW POTENTIAL| Zero Damping - vdW POTENTIAL| Cutoff Radius [Bohr]: 20.00 - vdW POTENTIAL| s6 Scaling Factor: 1.0000 - vdW POTENTIAL| sr6 Scaling Factor: 1.0940 - vdW POTENTIAL| s8 Scaling Factor: 1.6820 - vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05 - - QS| Method: GPW - QS| Density plane wave grid type NON-SPHERICAL FULLSPACE - QS| Number of grid levels: 4 - QS| Density cutoff [a.u.]: 250.0 - QS| Multi grid cutoff [a.u.]: 1) grid level 250.0 - QS| 2) grid level 83.3 - QS| 3) grid level 27.8 - QS| 4) grid level 9.3 - QS| Grid level progression factor: 3.0 - QS| Relative density cutoff [a.u.]: 30.0 - QS| Consistent realspace mapping and integration - QS| Interaction thresholds: eps_pgf_orb: 1.0E-15 - QS| eps_filter_matrix: 0.0E+00 - QS| eps_core_charge: 1.0E-14 - QS| eps_rho_gspace: 1.0E-12 - QS| eps_rho_rspace: 1.0E-12 - QS| eps_gvg_rspace: 1.0E-06 - QS| eps_ppl: 1.0E-02 - QS| eps_ppnl: 1.0E-08 - - - ATOMIC KIND INFORMATION - - 1. Atomic kind: C Number of atoms: 4 - - Orbital Basis Set DZVP-GTH - - Number of orbital shell sets: 2 - Number of orbital shells: 5 - Number of primitive Cartesian functions: 5 - Number of Cartesian basis functions: 14 - Number of spherical basis functions: 13 - Norm type: 2 - - Normalised Cartesian orbitals: - - Set Shell Orbital Exponent Coefficient - - 1 1 2s 4.336238 0.319274 - 1.288184 -0.025219 - 0.403777 -0.248447 - 0.118788 -0.057170 - - 1 2 3s 4.336238 0.000000 - 1.288184 0.000000 - 0.403777 0.000000 - 0.118788 0.144208 - - 1 3 3px 4.336238 -0.783226 - 1.288184 -0.542954 - 0.403777 -0.216197 - 0.118788 -0.040339 - 1 3 3py 4.336238 -0.783226 - 1.288184 -0.542954 - 0.403777 -0.216197 - 0.118788 -0.040339 - 1 3 3pz 4.336238 -0.783226 - 1.288184 -0.542954 - 0.403777 -0.216197 - 0.118788 -0.040339 - - 1 4 4px 4.336238 0.000000 - 1.288184 0.000000 - 0.403777 0.000000 - 0.118788 0.099404 - 1 4 4py 4.336238 0.000000 - 1.288184 0.000000 - 0.403777 0.000000 - 0.118788 0.099404 - 1 4 4pz 4.336238 0.000000 - 1.288184 0.000000 - 0.403777 0.000000 - 0.118788 0.099404 - - 2 1 3dx2 0.550000 0.578155 - 2 1 3dxy 0.550000 1.001394 - 2 1 3dxz 0.550000 1.001394 - 2 1 3dy2 0.550000 0.578155 - 2 1 3dyz 0.550000 1.001394 - 2 1 3dz2 0.550000 0.578155 - - Potential information for GTH-BLYP-q4 - - Description: Goedecker-Teter-Hutter pseudopotential - Goedecker et al., PRB 54, 1703 (1996) - Hartwigsen et al., PRB 58, 3641 (1998) - Krack, TCA 114, 145 (2005) - - Gaussian exponent of the core charge distribution: 4.374886 - Electronic configuration (s p d ...): 2 2 - - Parameters of the local part of the GTH pseudopotential: - - rloc C1 C2 C3 C4 - 0.338066 -9.136269 1.429260 - - Parameters of the non-local part of the GTH pseudopotential: - - l r(l) h(i,j,l) - - 0 0.302322 9.665512 - 1 0.286379 - - 2. Atomic kind: H Number of atoms: 6 - - Orbital Basis Set DZVP-GTH - - Number of orbital shell sets: 2 - Number of orbital shells: 3 - Number of primitive Cartesian functions: 5 - Number of Cartesian basis functions: 5 - Number of spherical basis functions: 5 - Norm type: 2 - - Normalised Cartesian orbitals: - - Set Shell Orbital Exponent Coefficient - - 1 1 1s 8.374435 -0.099425 - 1.805868 -0.148088 - 0.485253 -0.165568 - 0.165824 -0.102436 - - 1 2 2s 8.374435 0.000000 - 1.805868 0.000000 - 0.485253 0.000000 - 0.165824 0.185202 - - 2 1 2px 0.727000 0.956881 - 2 1 2py 0.727000 0.956881 - 2 1 2pz 0.727000 0.956881 - - Potential information for GTH-BLYP-q1 - - Description: Goedecker-Teter-Hutter pseudopotential - Goedecker et al., PRB 54, 1703 (1996) - Hartwigsen et al., PRB 58, 3641 (1998) - Krack, TCA 114, 145 (2005) - - Gaussian exponent of the core charge distribution: 12.500000 - Electronic configuration (s p d ...): 1 - - Parameters of the local part of the GTH pseudopotential: - - rloc C1 C2 C3 C4 - 0.200000 -4.195961 0.730498 - - 3. Atomic kind: O Number of atoms: 3 - - Orbital Basis Set DZVP-GTH - - Number of orbital shell sets: 2 - Number of orbital shells: 5 - Number of primitive Cartesian functions: 5 - Number of Cartesian basis functions: 14 - Number of spherical basis functions: 13 - Norm type: 2 - - Normalised Cartesian orbitals: - - Set Shell Orbital Exponent Coefficient - - 1 1 2s 8.304386 0.526521 - 2.457948 -0.055011 - 0.759737 -0.404341 - 0.213639 -0.086026 - - 1 2 3s 8.304386 0.000000 - 2.457948 0.000000 - 0.759737 0.000000 - 0.213639 0.223960 - - 1 3 3px 8.304386 -2.000755 - 2.457948 -1.321076 - 0.759737 -0.480332 - 0.213639 -0.078647 - 1 3 3py 8.304386 -2.000755 - 2.457948 -1.321076 - 0.759737 -0.480332 - 0.213639 -0.078647 - 1 3 3pz 8.304386 -2.000755 - 2.457948 -1.321076 - 0.759737 -0.480332 - 0.213639 -0.078647 - - 1 4 4px 8.304386 0.000000 - 2.457948 0.000000 - 0.759737 0.000000 - 0.213639 0.207033 - 1 4 4py 8.304386 0.000000 - 2.457948 0.000000 - 0.759737 0.000000 - 0.213639 0.207033 - 1 4 4pz 8.304386 0.000000 - 2.457948 0.000000 - 0.759737 0.000000 - 0.213639 0.207033 - - 2 1 3dx2 1.185000 2.215218 - 2 1 3dxy 1.185000 3.836871 - 2 1 3dxz 1.185000 3.836871 - 2 1 3dy2 1.185000 2.215218 - 2 1 3dyz 1.185000 3.836871 - 2 1 3dz2 1.185000 2.215218 - - Potential information for GTH-BLYP-q6 - - Description: Goedecker-Teter-Hutter pseudopotential - Goedecker et al., PRB 54, 1703 (1996) - Hartwigsen et al., PRB 58, 3641 (1998) - Krack, TCA 114, 145 (2005) - - Gaussian exponent of the core charge distribution: 8.438331 - Electronic configuration (s p d ...): 2 4 - - Parameters of the local part of the GTH pseudopotential: - - rloc C1 C2 C3 C4 - 0.243420 -16.991892 2.566142 - - Parameters of the non-local part of the GTH pseudopotential: - - l r(l) h(i,j,l) - - 0 0.220831 18.388851 - 1 0.217201 - - - MOLECULE KIND INFORMATION - - - All atoms are their own molecule, skipping detailed information - - - TOTAL NUMBERS AND MAXIMUM NUMBERS - - Total number of - Atomic kinds: 3 - - Atoms: 13 - - Shell sets: 26 - - Shells: 53 - - Primitive Cartesian functions: 65 - - Cartesian basis functions: 128 - - Spherical basis functions: 121 - - Maximum angular momentum of- Orbital basis functions: 2 - - Local part of the GTH pseudopotential: 2 - - Non-local part of the GTH pseudopotential: 0 - - - MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom - - Atom Kind Element X Y Z Z(eff) Mass - - 1 1 C 6 8.502557 13.615841 13.959087 4.00 12.0107 - 2 1 C 6 7.337961 15.436979 13.231602 4.00 12.0107 - 3 1 C 6 7.898228 15.711577 14.610790 4.00 12.0107 - 4 2 H 1 6.191067 15.347699 13.085878 1.00 1.0079 - 5 3 O 8 7.966143 14.222136 12.790193 6.00 15.9994 - 6 1 C 6 7.734765 16.557145 12.069222 4.00 12.0107 - 7 2 H 1 7.130790 15.862453 15.339187 1.00 1.0079 - 8 2 H 1 8.737614 16.468567 14.497932 1.00 1.0079 - 9 3 O 8 8.496264 14.451055 14.990319 6.00 15.9994 - 10 3 O 8 8.899322 12.523607 13.901094 6.00 15.9994 - 11 2 H 1 7.514778 17.615787 12.389690 1.00 1.0079 - 12 2 H 1 8.850553 16.479587 11.921136 1.00 1.0079 - 13 2 H 1 7.059051 16.153899 11.247693 1.00 1.0079 - - - - - SCF PARAMETERS Density guess: RESTART - -------------------------------------------------------- - max_scf: 50 - max_scf_history: 0 - max_diis: 4 - -------------------------------------------------------- - eps_scf: 1.00E-06 - eps_scf_history: 0.00E+00 - eps_diis: 1.00E-01 - eps_eigval: 1.00E-05 - -------------------------------------------------------- - level_shift [a.u.]: 0.00 - -------------------------------------------------------- - Outer loop SCF in use - No variables optimised in outer loop - eps_scf 1.00E-06 - max_scf 10 - No outer loop optimization - step_size 3.00E-02 - - PW_GRID| Information for grid number 1 - PW_GRID| Grid distributed over 28 processors - PW_GRID| Real space group dimensions 28 1 - PW_GRID| the grid is blocked: NO - PW_GRID| Cutoff [a.u.] 250.0 - PW_GRID| spherical cutoff: NO - PW_GRID| Bounds 1 -112 112 Points: 225 - PW_GRID| Bounds 2 -112 112 Points: 225 - PW_GRID| Bounds 3 -112 112 Points: 225 - PW_GRID| Volume element (a.u.^3) 0.2666E-02 Volume (a.u.^3) 30363.9949 - PW_GRID| Grid span FULLSPACE - PW_GRID| Distribution Average Max Min - PW_GRID| G-Vectors 406808.0 407025 406800 - PW_GRID| G-Rays 1808.0 1809 1808 - PW_GRID| Real Space Points 406808.0 455625 405000 - - PW_GRID| Information for grid number 2 - PW_GRID| Grid distributed over 28 processors - PW_GRID| Real space group dimensions 28 1 - PW_GRID| the grid is blocked: NO - PW_GRID| Cutoff [a.u.] 83.3 - PW_GRID| spherical cutoff: NO - PW_GRID| Bounds 1 -67 67 Points: 135 - PW_GRID| Bounds 2 -67 67 Points: 135 - PW_GRID| Bounds 3 -67 67 Points: 135 - PW_GRID| Volume element (a.u.^3) 0.1234E-01 Volume (a.u.^3) 30363.9949 - PW_GRID| Grid span FULLSPACE - PW_GRID| Distribution Average Max Min - PW_GRID| G-Vectors 87870.5 88020 87750 - PW_GRID| G-Rays 650.9 652 650 - PW_GRID| Real Space Points 87870.5 91125 72900 - - PW_GRID| Information for grid number 3 - PW_GRID| Grid distributed over 28 processors - PW_GRID| Real space group dimensions 28 1 - PW_GRID| the grid is blocked: NO - PW_GRID| Cutoff [a.u.] 27.8 - PW_GRID| spherical cutoff: NO - PW_GRID| Bounds 1 -37 37 Points: 75 - PW_GRID| Bounds 2 -37 37 Points: 75 - PW_GRID| Bounds 3 -37 37 Points: 75 - PW_GRID| Volume element (a.u.^3) 0.7197E-01 Volume (a.u.^3) 30363.9949 - PW_GRID| Grid span FULLSPACE - PW_GRID| Distribution Average Max Min - PW_GRID| G-Vectors 15067.0 15150 14850 - PW_GRID| G-Rays 200.9 202 198 - PW_GRID| Real Space Points 15067.0 16875 11250 - - PW_GRID| Information for grid number 4 - PW_GRID| Grid distributed over 28 processors - PW_GRID| Real space group dimensions 28 1 - PW_GRID| the grid is blocked: NO - PW_GRID| Cutoff [a.u.] 9.3 - PW_GRID| spherical cutoff: NO - PW_GRID| Bounds 1 -22 22 Points: 45 - PW_GRID| Bounds 2 -22 22 Points: 45 - PW_GRID| Bounds 3 -22 22 Points: 45 - PW_GRID| Volume element (a.u.^3) 0.3332 Volume (a.u.^3) 30363.9949 - PW_GRID| Grid span FULLSPACE - PW_GRID| Distribution Average Max Min - PW_GRID| G-Vectors 3254.5 3285 3195 - PW_GRID| G-Rays 72.3 73 71 - PW_GRID| Real Space Points 3254.5 4050 2025 - - POISSON| Solver PERIODIC - POISSON| Periodicity XYZ - - RS_GRID| Information for grid number 1 - RS_GRID| Bounds 1 -112 112 Points: 225 - RS_GRID| Bounds 2 -112 112 Points: 225 - RS_GRID| Bounds 3 -112 112 Points: 225 - RS_GRID| Real space distribution over 4 groups - RS_GRID| Real space distribution along direction 2 - RS_GRID| Border size 25 - RS_GRID| Real space distribution over 7 groups - RS_GRID| Real space distribution along direction 3 - RS_GRID| Border size 25 - RS_GRID| Distribution Average Max Min - RS_GRID| Planes 106.2 107 106 - RS_GRID| Distribution Average Max Min - RS_GRID| Planes 82.1 83 82 - - RS_GRID| Information for grid number 2 - RS_GRID| Bounds 1 -67 67 Points: 135 - RS_GRID| Bounds 2 -67 67 Points: 135 - RS_GRID| Bounds 3 -67 67 Points: 135 - RS_GRID| Real space distribution over 4 groups - RS_GRID| Real space distribution along direction 2 - RS_GRID| Border size 28 - RS_GRID| Real space distribution over 7 groups - RS_GRID| Real space distribution along direction 3 - RS_GRID| Border size 28 - RS_GRID| Distribution Average Max Min - RS_GRID| Planes 89.8 90 89 - RS_GRID| Distribution Average Max Min - RS_GRID| Planes 75.3 76 75 - - RS_GRID| Information for grid number 3 - RS_GRID| Bounds 1 -37 37 Points: 75 - RS_GRID| Bounds 2 -37 37 Points: 75 - RS_GRID| Bounds 3 -37 37 Points: 75 - RS_GRID| Real space fully replicated - RS_GRID| Group size 1 - - RS_GRID| Information for grid number 4 - RS_GRID| Bounds 1 -22 22 Points: 45 - RS_GRID| Bounds 2 -22 22 Points: 45 - RS_GRID| Bounds 3 -22 22 Points: 45 - RS_GRID| Real space fully replicated - RS_GRID| Group size 1 - - DISTRIBUTION OF THE PARTICLES (ROWS) - Process row Number of particles Number of matrix rows - 0 7 -1 - 1 6 -1 - Sum 13 -1 - - DISTRIBUTION OF THE PARTICLES (COLUMNS) - Process col Number of particles Number of matrix columns - 0 1 -1 - 1 1 -1 - 2 1 -1 - 3 1 -1 - 4 1 -1 - 5 1 -1 - 6 1 -1 - 7 1 -1 - 8 1 -1 - 9 1 -1 - 10 1 -1 - 11 1 -1 - 12 1 -1 - 13 0 -1 - Sum 13 -1 - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 261 - Total number of matrix elements: 26357 - Average number of particle pairs: 10 - Maximum number of particle pairs: 25 - Average number of matrix element: 942 - Maximum number of matrix elements: 3393 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 91 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 4 - Maximum number of blocks per CPU: 5 - Average number of matrix elements per CPU: 295 - Maximum number of matrix elements per CPU: 647 - - Number of electrons: 40 - Number of occupied orbitals: 20 - Number of molecular orbitals: 20 - - Number of orbital functions: 121 - Number of independent orbital functions: 121 - - Extrapolation method: initial_guess - - *** WARNING in qs_initial_guess.F:262 :: User requested to restart the *** - *** wavefunction from the file named: ./Solv_0.37-0.0-RESTART.wfn. This *** - *** file does not exist. Please check the existence of the file or change *** - *** properly the value of the keyword WFN_RESTART_FILE_NAME. Calculation *** - *** continues using ATOMIC GUESS. *** - - - Atomic guess: The first density matrix is obtained in terms of atomic orbitals - and electronic configurations assigned to each atomic kind - - Guess for atomic kind: C - - Electronic structure - Total number of core electrons 2.00 - Total number of valence electrons 4.00 - Total number of electrons 6.00 - Multiplicity not specified - S [ 2.00] 2.00 - P 2.00 - - - ******************************************************************************* - Iteration Convergence Energy [au] - ******************************************************************************* - 1 0.327231 -5.171846354414 - 2 0.243406 -5.237407211855 - 3 0.585645E-03 -5.283736081319 - 4 0.113344E-04 -5.283736390449 - 5 0.562146E-05 -5.283736390525 - 6 0.373780E-05 -5.283736390538 - 7 0.387614E-07 -5.283736390549 - - Energy components [Hartree] Total Energy :: -5.283736390549 - Band Energy :: -1.318690543615 - Kinetic Energy :: 3.419941553466 - Potential Energy :: -8.703677944015 - Virial (-V/T) :: 2.544978564091 - Core Energy :: -8.294092137394 - XC Energy :: -1.376676470246 - Coulomb Energy :: 4.387032217090 - Total Pseudopotential Energy :: -11.748318778537 - Local Pseudopotential Energy :: -12.388386202901 - Nonlocal Pseudopotential Energy :: 0.640067424364 - Confinement :: 0.342850876775 - - Orbital energies State L Occupation Energy[a.u.] Energy[eV] - - 1 0 2.000 -0.483269 -13.150417 - - 1 1 2.000 -0.176076 -4.791281 - - - Total Electron Density at R=0: 0.000246 - - Guess for atomic kind: H - - Electronic structure - Total number of core electrons 0.00 - Total number of valence electrons 1.00 - Total number of electrons 1.00 - Multiplicity not specified - S 1.00 - - - ******************************************************************************* - Iteration Convergence Energy [au] - ******************************************************************************* - 1 0.146049E-02 -0.421767924009 - 2 0.155986E-03 -0.421770124406 - 3 0.193312E-07 -0.421770149791 - - Energy components [Hartree] Total Energy :: -0.421770149791 - Band Energy :: -0.187795475903 - Kinetic Energy :: 0.476713143506 - Potential Energy :: -0.898483293297 - Virial (-V/T) :: 1.884746215910 - Core Energy :: -0.480212605621 - XC Energy :: -0.252068122890 - Coulomb Energy :: 0.310510578720 - Total Pseudopotential Energy :: -0.973576798689 - Local Pseudopotential Energy :: -0.973576798689 - Nonlocal Pseudopotential Energy :: 0.000000000000 - Confinement :: 0.166510495623 - - Orbital energies State L Occupation Energy[a.u.] Energy[eV] - - 1 0 1.000 -0.187795 -5.110175 - - - Total Electron Density at R=0: 0.223082 - - Guess for atomic kind: O - - Electronic structure - Total number of core electrons 2.00 - Total number of valence electrons 6.00 - Total number of electrons 8.00 - Multiplicity not specified - S [ 2.00] 2.00 - P 4.00 - - - ******************************************************************************* - Iteration Convergence Energy [au] - ******************************************************************************* - 1 1.69938 -14.798518114414 - 2 2.16886 -14.874253792865 - 3 0.907499E-01 -15.651960249323 - 4 0.348940E-02 -15.653277219447 - 5 0.142526E-02 -15.653278829294 - 6 0.884102E-03 -15.653279027439 - 7 0.268715E-04 -15.653279151165 - 8 0.171415E-06 -15.653279151285 - - Energy components [Hartree] Total Energy :: -15.653279151285 - Band Energy :: -2.985013233435 - Kinetic Energy :: 11.847839736451 - Potential Energy :: -27.501118887736 - Virial (-V/T) :: 2.321192681492 - Core Energy :: -26.146913442065 - XC Energy :: -3.156740274181 - Coulomb Energy :: 13.650374564961 - Total Pseudopotential Energy :: -38.029576734215 - Local Pseudopotential Energy :: -39.318981387664 - Nonlocal Pseudopotential Energy :: 1.289404653450 - Confinement :: 0.348235556985 - - Orbital energies State L Occupation Energy[a.u.] Energy[eV] - - 1 0 2.000 -0.860035 -23.402743 - - 1 1 4.000 -0.316236 -8.605214 - - - Total Electron Density at R=0: 0.000665 - Re-scaling the density matrix to get the right number of electrons - # Electrons Trace(P) Scaling factor - 40 40.000 1.000 - - - SCF WAVEFUNCTION OPTIMIZATION - - ----------------------------------- OT --------------------------------------- - Minimizer : DIIS : direct inversion - in the iterative subspace - using 7 DIIS vectors - safer DIIS on - Preconditioner : FULL_SINGLE_INVERSE : inversion of - H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T - Precond_solver : DEFAULT - stepsize : 0.08000000 energy_gap : 0.10000000 - eps_taylor : 0.10000E-15 max_taylor : 4 - ----------------------------------- OT --------------------------------------- - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 1 OT DIIS 0.80E-01 0.6 0.12211697 -69.9227646320 -6.99E+01 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 2 OT DIIS 0.80E-01 0.8 0.08397991 -71.5488849278 -1.63E+00 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 3 OT DIIS 0.80E-01 0.8 0.06432705 -72.3568418033 -8.08E-01 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 4 OT DIIS 0.80E-01 0.8 0.05737364 -73.1900458544 -8.33E-01 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 5 OT DIIS 0.80E-01 0.8 0.03623630 -73.7413152872 -5.51E-01 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 6 OT DIIS 0.80E-01 0.8 0.02687733 -73.9835995051 -2.42E-01 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 7 OT DIIS 0.80E-01 0.8 0.01682164 -74.0451613466 -6.16E-02 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 8 OT DIIS 0.80E-01 0.8 0.01172379 -74.1060462003 -6.09E-02 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 9 OT DIIS 0.80E-01 0.9 0.00685204 -74.1347934213 -2.87E-02 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 10 OT DIIS 0.80E-01 0.8 0.00557939 -74.1452592701 -1.05E-02 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 11 OT DIIS 0.80E-01 0.8 0.00529907 -74.1545329360 -9.27E-03 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 12 OT DIIS 0.80E-01 0.8 0.00204013 -74.1583772496 -3.84E-03 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 13 OT DIIS 0.80E-01 0.8 0.00125361 -74.1604256086 -2.05E-03 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 14 OT DIIS 0.80E-01 0.8 0.00081727 -74.1611323749 -7.07E-04 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 15 OT DIIS 0.80E-01 0.8 0.00059499 -74.1614246428 -2.92E-04 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 16 OT DIIS 0.80E-01 0.8 0.00040833 -74.1616124349 -1.88E-04 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 17 OT DIIS 0.80E-01 0.8 0.00032383 -74.1616836330 -7.12E-05 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 18 OT DIIS 0.80E-01 0.8 0.00024259 -74.1617425930 -5.90E-05 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 19 OT DIIS 0.80E-01 0.8 0.00019028 -74.1617752692 -3.27E-05 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 20 OT DIIS 0.80E-01 0.8 0.00014769 -74.1617987237 -2.35E-05 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 21 OT DIIS 0.80E-01 0.8 0.00011570 -74.1618110663 -1.23E-05 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 22 OT DIIS 0.80E-01 0.8 0.00009372 -74.1618181547 -7.09E-06 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 23 OT DIIS 0.80E-01 0.8 0.00007276 -74.1618237906 -5.64E-06 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 24 OT DIIS 0.80E-01 0.8 0.00005773 -74.1618267716 -2.98E-06 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 25 OT DIIS 0.80E-01 0.8 0.00004629 -74.1618286021 -1.83E-06 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 26 OT DIIS 0.80E-01 0.8 0.00003663 -74.1618296881 -1.09E-06 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 27 OT DIIS 0.80E-01 0.8 0.00002919 -74.1618303402 -6.52E-07 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 28 OT DIIS 0.80E-01 0.8 0.00002316 -74.1618307348 -3.95E-07 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 29 OT DIIS 0.80E-01 0.8 0.00001912 -74.1618309323 -1.98E-07 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 30 OT DIIS 0.80E-01 0.8 0.00001585 -74.1618310522 -1.20E-07 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 31 OT DIIS 0.80E-01 0.8 0.00001283 -74.1618311407 -8.86E-08 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 32 OT DIIS 0.80E-01 0.8 0.00001054 -74.1618311976 -5.69E-08 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 33 OT DIIS 0.80E-01 0.8 0.00000864 -74.1618312407 -4.31E-08 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 34 OT DIIS 0.80E-01 0.8 0.00000720 -74.1618312662 -2.54E-08 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 35 OT DIIS 0.80E-01 0.8 0.00000603 -74.1618312851 -1.89E-08 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 36 OT DIIS 0.80E-01 0.8 0.00000510 -74.1618313004 -1.53E-08 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 37 OT DIIS 0.80E-01 0.8 0.00000446 -74.1618313105 -1.01E-08 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 38 OT DIIS 0.80E-01 0.8 0.00000385 -74.1618313187 -8.25E-09 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 39 OT DIIS 0.80E-01 0.8 0.00000332 -74.1618313255 -6.75E-09 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 40 OT DIIS 0.80E-01 0.8 0.00000288 -74.1618313308 -5.30E-09 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 41 OT DIIS 0.80E-01 0.8 0.00000245 -74.1618313356 -4.81E-09 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 42 OT DIIS 0.80E-01 0.8 0.00000212 -74.1618313387 -3.05E-09 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 43 OT DIIS 0.80E-01 0.8 0.00000178 -74.1618313411 -2.49E-09 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 44 OT DIIS 0.80E-01 0.8 0.00000148 -74.1618313429 -1.80E-09 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 45 OT DIIS 0.80E-01 0.8 0.00000124 -74.1618313441 -1.15E-09 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 46 OT DIIS 0.80E-01 0.9 0.00000101 -74.1618313448 -7.33E-10 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 47 OT DIIS 0.80E-01 0.8 0.00000081 -74.1618313453 -4.29E-10 - - *** SCF run converged in 47 steps *** - - - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - Overlap energy of the core charge distribution: 0.00000242417664 - Self energy of the core charge distribution: -187.02580487381152 - Core Hamiltonian energy: 55.54257423380538 - Hartree energy: 76.76711718225495 - Exchange-correlation energy: -19.43594060717809 - Dispersion energy: -0.00977970450525 - - Total energy: -74.16183134525791 - - outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -74.1618313453 - outer SCF loop converged in 1 iterations or 47 steps - - - !-----------------------------------------------------------------------------! - Mulliken Population Analysis - - # Atom Element Kind Atomic population Net charge - 1 C 1 3.984867 0.015133 - 2 C 1 4.077879 -0.077879 - 3 C 1 3.913577 0.086423 - 4 H 2 0.898355 0.101645 - 5 O 3 6.208620 -0.208620 - 6 C 1 4.255056 -0.255056 - 7 H 2 0.878166 0.121834 - 8 H 2 0.895576 0.104424 - 9 O 3 6.133234 -0.133234 - 10 O 3 6.093371 -0.093371 - 11 H 2 0.894525 0.105475 - 12 H 2 0.886697 0.113303 - 13 H 2 0.880075 0.119925 - # Total charge 40.000000 0.000000 - - !-----------------------------------------------------------------------------! - - !-----------------------------------------------------------------------------! - Hirshfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 C 1 4.000 3.350 0.650 - 2 C 1 4.000 3.767 0.233 - 3 C 1 4.000 3.835 0.165 - 4 H 2 1.000 0.952 0.048 - 5 O 3 6.000 6.476 -0.476 - 6 C 1 4.000 4.086 -0.086 - 7 H 2 1.000 0.909 0.091 - 8 H 2 1.000 0.929 0.071 - 9 O 3 6.000 6.428 -0.428 - 10 O 3 6.000 6.407 -0.407 - 11 H 2 1.000 0.961 0.039 - 12 H 2 1.000 0.952 0.048 - 13 H 2 1.000 0.948 0.052 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -74.161831345521179 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 C -0.02543205 0.04647274 -0.04576210 - 2 1 C -0.02384518 0.04070368 -0.06382020 - 3 1 C 0.02413716 0.00267013 -0.01594700 - 4 2 H 0.02331229 -0.00303660 0.01752014 - 5 3 O -0.00330258 -0.00031879 0.01926047 - 6 1 C -0.01124607 -0.02554273 0.02814433 - 7 2 H -0.01321314 0.01947427 0.01821504 - 8 2 H -0.01528903 -0.00477150 0.01334457 - 9 3 O 0.00705728 0.00564402 0.03059922 - 10 3 O 0.03607999 -0.08625169 0.01012960 - 11 2 H -0.00531559 -0.01159595 -0.00486571 - 12 2 H -0.01370828 -0.00250871 -0.00716084 - 13 2 H 0.02104090 0.01869862 0.00050029 - SUM OF ATOMIC FORCES 0.00027571 -0.00036251 0.00015781 0.00048201 - - ------------------------------------------------------------------------------- - - - - - DBCSR STATISTICS - - - - - ------------------------------------------------------------------------------- - COUNTER TOTAL BLAS SMM ACC - flops 5 x 20 x 20 24000 100.0% 0.0% 0.0% - flops 13 x 20 x 20 72800 100.0% 0.0% 0.0% - flops 5 x 5 x 20 1050000 100.0% 0.0% 0.0% - flops 5 x 13 x 20 2730000 100.0% 0.0% 0.0% - flops 13 x 5 x 20 2730000 100.0% 0.0% 0.0% - flops 54 x 20 x 5 3110400 100.0% 0.0% 0.0% - flops 5 x 20 x 5 3636000 100.0% 0.0% 0.0% - flops 67 x 20 x 5 3859200 100.0% 0.0% 0.0% - flops 20 x 20 x 5 4512000 100.0% 0.0% 0.0% - flops 20 x 20 x 20 6672000 100.0% 0.0% 0.0% - flops 54 x 20 x 13 9434880 100.0% 0.0% 0.0% - flops 13 x 13 x 20 9464000 100.0% 0.0% 0.0% - flops 54 x 20 x 20 10108800 100.0% 0.0% 0.0% - flops 5 x 20 x 13 11029200 100.0% 0.0% 0.0% - flops 13 x 20 x 5 11029200 100.0% 0.0% 0.0% - flops 67 x 20 x 13 11706240 100.0% 0.0% 0.0% - flops 67 x 20 x 20 12542400 100.0% 0.0% 0.0% - flops 20 x 20 x 13 13686400 100.0% 0.0% 0.0% - flops 13 x 20 x 13 33455240 100.0% 0.0% 0.0% - flops total 150.852760E+06 100.0% 0.0% 0.0% - flops max/rank 87.058120E+06 100.0% 0.0% 0.0% - matmuls inhomo. stacks 0 0.0% 0.0% 0.0% - matmuls total 26209 100.0% 0.0% 0.0% - number of processed stacks 12233 100.0% 0.0% 0.0% - average stack size 2.1 0.0 0.0 - marketing flops 164.257696E+06 - ------------------------------------------------------------------------------- - # multiplications 1040 - max memory usage/rank 311.861248E+06 - # max total images/rank 7 - # MPI messages exchanged 3028480 - # MPI messages filtered 0 - MPI messages size (elements): - total size 60.974020E+06 - min size 0.000000E+00 - max size 1.340000E+03 - average size 20.133539E+00 - MPI breakdown and total messages size (bytes): - size <= 128 2859636 0 - 128 < size <= 8192 161434 416063336 - 8192 < size <= 32768 7410 71728800 - 32768 < size <= 131072 0 0 - 131072 < size <= 4194304 0 0 - 4194304 < size <= 16777216 0 0 - 16777216 < size 0 0 - ------------------------------------------------------------------------------- - Warning: using a non-square number of MPI ranks might lead to poor performance. - used ranks: 28 - suggested : 25 49 - ------------------------------------------------------------------------------- - - MEMORY| Estimated peak process memory [MiB] 298 - - ------------------------------------------------------------------------------- - ---- MULTIGRID INFO ---- - ------------------------------------------------------------------------------- - count for grid 1: 110888 cutoff [a.u.] 250.00 - count for grid 2: 67832 cutoff [a.u.] 83.33 - count for grid 3: 38068 cutoff [a.u.] 27.78 - count for grid 4: 7104 cutoff [a.u.] 9.26 - total gridlevel count : 223892 - - ------------------------------------------------------------------------------- - - - - - MESSAGE PASSING PERFORMANCE - - - - - ------------------------------------------------------------------------------- - - ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s] - MP_Group 5 0.000 - MP_Bcast 2370 0.009 120247. 30442.16 - MP_Allreduce 8751 1.290 181. 1.23 - MP_Sync 51 0.003 - MP_Alltoall 4123 1.548 1382531. 3682.81 - MP_SendRecv 876 0.907 355083. 342.97 - MP_ISendRecv 5184 0.013 83700. 34235.90 - MP_Wait 145452 2.740 - MP_comm_split 47 0.001 - MP_ISend 230604 0.097 10294. 24486.66 - MP_IRecv 227748 0.046 10386. 51680.72 - MP_Recv 27 0.000 1936. 2128.59 - MP_Memory 153498 0.028 - ------------------------------------------------------------------------------- - - - ------------------------------------------------------------------------------- - - - - - R E F E R E N C E S - - - - - ------------------------------------------------------------------------------- - - CP2K version 4.1, the CP2K developers group (2016). - CP2K is freely available from https://www.cp2k.org/ . - - Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. - Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016). - GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. - http://dx.doi.org/10.1002/9781118670712.ch8 - - - Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. - PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). - Sparse matrix multiplication: The distributed block-compressed sparse - row library. - http://dx.doi.org/10.1016/j.parco.2014.03.012 - - - Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. - WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). - CP2K: atomistic simulations of condensed matter systems. - http://dx.doi.org/10.1002/wcms.1159 - - - Grimme, S; Ehrlich, S; Goerigk, L. - JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011). - Effect of the damping function in dispersion corrected density functional theory. - http://dx.doi.org/10.1002/jcc.21759 - - - Grimme, S; Antony, J; Ehrlich, S; Krieg, H. - JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010). - A consistent and accurate ab initio parametrization of density - functional dispersion correction (DFT-D) for the 94 elements H-Pu. - http://dx.doi.org/10.1063/1.3382344 - - - Krack, M. - THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). - Pseudopotentials for H to Kr optimized for gradient-corrected - exchange-correlation functionals. - http://dx.doi.org/10.1007/s00214-005-0655-y - - - VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; - Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). - QUICKSTEP: Fast and accurate density functional calculations using a - mixed Gaussian and plane waves approach. - http://dx.doi.org/10.1016/j.cpc.2004.12.014 - - - Frigo, M; Johnson, SG. - PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). - The design and implementation of FFTW3. - http://dx.doi.org/10.1109/JPROC.2004.840301 - - - VandeVondele, J; Hutter, J. - JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003). - An efficient orbital transformation method for electronic structure - calculations. - http://dx.doi.org/10.1063/1.1543154 - - - Hartwigsen, C; Goedecker, S; Hutter, J. - PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). - Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. - http://dx.doi.org/10.1103/PhysRevB.58.3641 - - - Lippert, G; Hutter, J; Parrinello, M. - MOLECULAR PHYSICS, 92 (3), 477-487 (1997). - A hybrid Gaussian and plane wave density functional scheme. - http://dx.doi.org/10.1080/002689797170220 - - - Goedecker, S; Teter, M; Hutter, J. - PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). - Separable dual-space Gaussian pseudopotentials. - http://dx.doi.org/10.1103/PhysRevB.54.1703 - - - BECKE, AD. PHYSICAL REVIEW A, 38 (6), 3098-3100 (1988). - DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT - ASYMPTOTIC-BEHAVIOR. - http://dx.doi.org/10.1103/PhysRevA.38.3098 - - - LEE, CT; YANG, WT; PARR, RG. - PHYSICAL REVIEW B, 37 (2), 785-789 (1988). - DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A - FUNCTIONAL OF THE ELECTRON-DENSITY. - http://dx.doi.org/10.1103/PhysRevB.37.785 - - - ------------------------------------------------------------------------------- - - - - - T I M I N G - - - - - ------------------------------------------------------------------------------- - SUBROUTINE CALLS ASD SELF TIME TOTAL TIME - MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM - CP2K 1 1.0 0.019 0.025 39.922 39.924 - qs_forces 1 2.0 0.000 0.000 39.637 39.637 - qs_energies 1 3.0 0.000 0.000 38.957 38.957 - scf_env_do_scf 1 4.0 0.000 0.000 38.327 38.327 - scf_env_do_scf_inner_loop 47 5.0 0.001 0.005 37.802 37.802 - rebuild_ks_matrix 48 6.9 0.000 0.000 23.473 23.482 - qs_ks_build_kohn_sham_matrix 48 7.9 0.007 0.019 23.473 23.482 - qs_ks_update_qs_env 48 6.0 0.001 0.001 22.800 22.809 - pw_transfer 577 10.1 0.036 0.046 14.984 16.075 - fft_wrap_pw1pw2 481 11.2 0.004 0.005 14.528 15.602 - fft_wrap_pw1pw2_250 193 11.7 1.131 1.163 13.168 14.450 - qs_rho_update_rho 48 6.0 0.000 0.000 13.711 13.711 - calculate_rho_elec 48 7.0 0.274 1.101 13.711 13.711 - fft3d_ps 481 13.2 7.329 8.819 11.213 12.356 - density_rs2pw 48 8.0 0.002 0.003 11.575 12.218 - sum_up_and_integrate 48 8.9 0.228 0.259 10.386 10.429 - integrate_v_rspace 48 9.9 0.141 0.758 10.158 10.205 - rs_pw_transfer 388 10.4 0.004 0.005 9.600 9.797 - potential_pw2rs 48 10.9 0.021 0.022 9.421 9.433 - qs_vxc_create 48 8.9 0.001 0.002 7.730 7.831 - xc_vxc_pw_create 48 9.9 0.492 0.555 7.729 7.829 - pw_nn_compose_r 384 11.4 4.267 4.305 5.466 5.844 - xc_rho_set_and_dset_create 48 10.9 0.570 0.626 4.004 4.710 - rs_pw_transfer_PW2RS_250 50 12.8 1.750 1.811 3.392 3.494 - mp_waitany 6464 12.4 2.891 3.200 2.891 3.200 - rs_pw_transfer_RS2PW_250 50 9.9 1.491 1.642 2.775 2.984 - mp_alltoall_z22v 481 15.2 2.139 2.779 2.139 2.779 - rs_grid_zero 292 10.0 2.509 2.571 2.509 2.571 - dbcsr_multiply_generic 1040 11.1 0.024 0.026 1.794 2.384 - x_to_yz 240 14.8 1.019 1.087 2.154 2.252 - yz_to_x 241 13.6 0.717 0.847 1.720 1.981 - qs_scf_new_mos 47 6.0 0.000 0.000 1.844 1.846 - qs_scf_loop_do_ot 47 7.0 0.000 0.000 1.844 1.846 - ot_scf_mini 47 8.0 0.001 0.001 1.759 1.761 - rs_pw_transfer_PW2RS_90 48 12.9 0.579 0.614 1.488 1.608 - mp_sendrecv_dm2 768 12.4 1.200 1.590 1.200 1.590 - fft_wrap_pw1pw2_90 96 12.5 0.080 0.101 1.141 1.498 - pw_poisson_solve 48 8.9 0.890 0.904 1.376 1.377 - mp_sum_d 2457 10.1 0.852 1.334 0.852 1.334 - make_m2s 2080 12.1 0.026 0.026 0.646 1.215 - pw_scatter_p 240 13.8 1.113 1.188 1.113 1.188 - ot_mini 47 9.0 0.000 0.000 1.171 1.173 - rs_pw_transfer_RS2PW_90 48 10.0 0.663 0.697 1.130 1.154 - xc_functional_eval 96 11.9 0.001 0.001 0.540 1.082 - qs_ot_get_derivative 47 10.0 0.001 0.001 1.057 1.059 - make_images 2080 13.1 0.130 0.140 0.455 1.027 - pw_gather_p 241 12.6 0.970 1.016 0.970 1.016 - multiply_cannon 1040 12.1 0.137 0.145 0.885 0.972 - mp_waitall_1 138988 14.3 0.603 0.825 0.603 0.825 - qs_ot_get_derivative_diag 46 11.0 0.002 0.002 0.807 0.808 - ------------------------------------------------------------------------------- - - The number of warnings for this run is : 1 - - ------------------------------------------------------------------------------- - **** **** ****** ** PROGRAM ENDED AT 2019-08-10 12:44:21.899 - ***** ** *** *** ** PROGRAM RAN ON c038 - ** **** ****** PROGRAM RAN BY fengw - ***** ** ** ** ** PROGRAM PROCESS ID 21094 - **** ** ******* ** PROGRAM STOPPED IN /data/fengw/PC-LiTFSI/energy/BLYP/0.3 - 7_CBM_VBM/KS/29000/test diff --git a/tests/cp2k/ref_cell b/tests/cp2k/ref_cell deleted file mode 100644 index 0ad570a93..000000000 --- a/tests/cp2k/ref_cell +++ /dev/null @@ -1,3 +0,0 @@ -5.038000000000000256e+00 0.000000000000000000e+00 0.000000000000000000e+00 --2.519000000000000128e+00 4.363000000000000433e+00 0.000000000000000000e+00 -0.000000000000000000e+00 0.000000000000000000e+00 1.377200000000000024e+01 diff --git a/tests/cp2k/ref_coord b/tests/cp2k/ref_coord deleted file mode 100644 index bdb94d354..000000000 --- a/tests/cp2k/ref_coord +++ /dev/null @@ -1,30 +0,0 @@ -0.000000000000000000e+00 0.000000000000000000e+00 1.992807999999999913e+00 -0.000000000000000000e+00 0.000000000000000000e+00 8.878807999999999367e+00 -0.000000000000000000e+00 0.000000000000000000e+00 1.177919200000000011e+01 -0.000000000000000000e+00 0.000000000000000000e+00 4.893191999999999986e+00 -2.519000000000000128e+00 1.454344999999999999e+00 6.583474999999999966e+00 -2.519000000000000128e+00 1.454344999999999999e+00 1.346947499999999920e+01 -2.519000000000000128e+00 1.454344999999999999e+00 2.597858000000000001e+00 -2.519000000000000128e+00 1.454344999999999999e+00 9.483857999999999677e+00 -0.000000000000000000e+00 2.908691000000000138e+00 1.117414199999999980e+01 -0.000000000000000000e+00 2.908691000000000138e+00 4.288141999999999676e+00 -0.000000000000000000e+00 2.908691000000000138e+00 7.188525000000000276e+00 -0.000000000000000000e+00 2.908691000000000138e+00 3.025249999999999884e-01 -1.541123999999999938e+00 0.000000000000000000e+00 3.443000000000000060e+00 -1.748437999999999937e+00 3.028382999999999825e+00 3.443000000000000060e+00 --7.705619999999999692e-01 1.334653000000000089e+00 3.443000000000000060e+00 -7.705619999999999692e-01 1.334653000000000089e+00 1.032900000000000063e+01 --1.748437999999999937e+00 3.028382999999999825e+00 1.032900000000000063e+01 -3.496875999999999873e+00 0.000000000000000000e+00 1.032900000000000063e+01 -4.060124000000000066e+00 1.454344999999999999e+00 8.033666999999999447e+00 -1.748437999999999937e+00 1.196929999999999938e-01 8.033666999999999447e+00 -1.748437999999999937e+00 2.788997999999999866e+00 8.033666999999999447e+00 -3.289562000000000097e+00 2.788997999999999866e+00 1.147666999999999993e+00 -3.289562000000000097e+00 1.196929999999999938e-01 1.147666999999999993e+00 -9.778759999999999675e-01 1.454344999999999999e+00 1.147666999999999993e+00 -1.541123999999999938e+00 2.908691000000000138e+00 1.262433300000000003e+01 --7.705619999999999692e-01 1.574038000000000048e+00 1.262433300000000003e+01 --7.705619999999999692e-01 4.243343000000000309e+00 1.262433300000000003e+01 -7.705619999999999692e-01 4.243343000000000309e+00 5.738332999999999906e+00 -7.705619999999999692e-01 1.574038000000000048e+00 5.738332999999999906e+00 --1.541123999999999938e+00 2.908691000000000138e+00 5.738332999999999906e+00 diff --git a/tests/cp2k/ref_force b/tests/cp2k/ref_force deleted file mode 100644 index 2f96c3e9f..000000000 --- a/tests/cp2k/ref_force +++ /dev/null @@ -1,30 +0,0 @@ -1.108711104347243244e-02 1.754315107643919860e-02 1.632331689354762083e-01 --1.115704504940500871e-02 -1.438686483809988904e-02 1.632341973767398868e-01 --9.247229622687480610e-03 -1.651985201904342809e-02 -1.624268709847241643e-01 -9.314592525460768657e-03 1.541427766055051586e-02 -1.624299563085153109e-01 -9.102733625135616888e-03 1.503272595171249552e-02 1.772981316580334865e-01 --9.967138507287517935e-03 -1.141878335102030836e-02 1.772991600992972205e-01 --8.122114880183993121e-03 -1.385567492539143547e-02 -1.763658496524764530e-01 -7.564185494618964889e-03 1.310337014098439390e-02 -1.763684207556357464e-01 -9.958396756545946985e-03 1.487640287962791602e-02 1.771592920874320576e-01 --9.403038474140203509e-03 -1.207955686295677199e-02 1.771598063080639107e-01 --7.266451748773662157e-03 -1.401405488000344139e-02 -1.764784639708531777e-01 -8.127771307134422710e-03 1.244105396715236046e-02 -1.764810350740124434e-01 -7.329896290332200692e-01 -2.608127044779564186e-03 -5.594720474606004312e-04 --3.645006669062679228e-01 -6.330559914380976538e-01 2.245601499320259466e-03 --3.666999885487210453e-01 6.352270309457986874e-01 3.846370326291628371e-04 -3.649881480652685251e-01 6.333362416824599439e-01 -8.047552888564704155e-04 -3.662125073897204430e-01 -6.349472949220683615e-01 1.055694957202769121e-03 --7.329865437094289504e-01 1.125628963135344093e-03 1.828054346252237566e-03 -6.079990484889615798e-01 -1.719085852155384786e-01 -1.893874587129955366e-03 --4.524622197504916121e-01 -4.380676416029138931e-01 9.065709739641898864e-04 --1.521049202414551660e-01 6.071649826240892445e-01 5.682137982021722485e-04 -1.532171794681622401e-01 6.114618102238877917e-01 -7.003685005894649948e-04 -4.503364316583940985e-01 -4.420477092934883556e-01 -2.807644649940145630e-04 --6.013352633207245113e-01 -1.719049856711155067e-01 5.702706807296011602e-04 -6.018731381016471094e-01 1.695786515325936605e-01 -3.621141689538187863e-03 --1.526520509937512038e-01 -6.117878261044852328e-01 -7.404777098743240554e-04 --4.503606000280913624e-01 4.420929607090918756e-01 2.807644649940145630e-04 -4.524863881201889315e-01 4.381134072391492107e-01 -9.070851945960471414e-04 -1.515397917670441574e-01 -6.074909985046866856e-01 -2.008031567402247114e-03 --6.085317810635656466e-01 1.695817368563847793e-01 -1.156996421678631662e-03 diff --git a/tests/cp2k/ref_type b/tests/cp2k/ref_type deleted file mode 100644 index 4524534da..000000000 --- a/tests/cp2k/ref_type +++ /dev/null @@ -1,30 +0,0 @@ -0.000000000000000000e+00 -0.000000000000000000e+00 -0.000000000000000000e+00 -0.000000000000000000e+00 -0.000000000000000000e+00 -0.000000000000000000e+00 -0.000000000000000000e+00 -0.000000000000000000e+00 -0.000000000000000000e+00 -0.000000000000000000e+00 -0.000000000000000000e+00 -0.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 diff --git a/tests/cp2k/ref_virial b/tests/cp2k/ref_virial deleted file mode 100644 index e1cdf306b..000000000 --- a/tests/cp2k/ref_virial +++ /dev/null @@ -1,3 +0,0 @@ --1.503469983715443092e+01 -1.452313906973011215e-01 9.284830716600153992e-04 --1.452313906973011215e-01 -1.522269556232277843e+01 -3.521628347871041259e-02 -9.284830716600153992e-04 -3.521628347871041259e-02 -1.546391197267989526e+01 diff --git a/tests/dftbplus/detailed.out b/tests/dftbplus/detailed.out new file mode 100644 index 000000000..21fe93fc5 --- /dev/null +++ b/tests/dftbplus/detailed.out @@ -0,0 +1,88 @@ + Fermi distribution function + +Calculation with static geometry + + +******************************************************************************** + iSCC Total electronic Diff electronic SCC error + 88 -0.33554958E+01 -0.31884693E-07 0.11352275E-06 +******************************************************************************** + + Total charge: -0.00000000 + + Atomic gross charges (e) + Atom Charge + 1 -0.48336965 + 2 0.03575828 + 3 0.22380553 + 4 0.22380583 + +Nr. of electrons (up): 8.00000000 +Atom populations (up) + Atom Population + 1 5.48336965 + 2 0.96424172 + 3 0.77619447 + 4 0.77619417 + +l-shell populations (up) + Atom Sh. l Population + 1 1 0 1.65733979 + 1 2 1 3.82602986 + 2 1 0 0.96424172 + 2 2 1 0.00000000 + 3 1 0 0.77619447 + 3 2 1 0.00000000 + 4 1 0 0.77619417 + 4 2 1 0.00000000 + +Orbital populations (up) + Atom Sh. l m Population Label + 1 1 0 0 1.65733979 s + 1 2 1 -1 1.21678996 p_y + 1 2 1 0 1.46556336 p_z + 1 2 1 1 1.14367654 p_x + 2 1 0 0 0.96424172 s + 2 2 1 -1 0.00000000 p_y + 2 2 1 0 0.00000000 p_z + 2 2 1 1 0.00000000 p_x + 3 1 0 0 0.77619447 s + 3 2 1 -1 0.00000000 p_y + 3 2 1 0 0.00000000 p_z + 3 2 1 1 0.00000000 p_x + 4 1 0 0 0.77619417 s + 4 2 1 -1 0.00000000 p_y + 4 2 1 0 0.00000000 p_z + 4 2 1 1 0.00000000 p_x + +Fermi level: -0.2370222488 H -6.4497 eV +Band energy: -3.2187242078 H -87.5859 eV +TS: 0.0000000000 H 0.0000 eV +Band free energy (E-TS): -3.2187242078 H -87.5859 eV +Extrapolated E(0K): -3.2187242078 H -87.5859 eV +Input / Output electrons (q): 8.0000000000 8.0000000000 + +Energy H0: -3.3599884076 H -91.4299 eV +Energy SCC: 0.0056352830 H 0.1533 eV +Energy 3rd: -0.0011426808 H -0.0311 eV +Total Electronic energy: -3.3554958054 H -91.3077 eV +Repulsive energy: 0.0590974170 H 1.6081 eV +Total energy: -3.2963983884 H -89.6996 eV +Extrapolated to 0: -3.2963983884 H -89.6996 eV +Total Mermin free energy: -3.2963983884 H -89.6996 eV +Force related energy: -3.2963983884 H -89.6996 eV + +SCC converged + +Total Forces + 1 0.016567056203 0.002817951422 0.005634574270 + 2 -0.018803818530 -0.000002880649 -0.000006015442 + 3 0.001118562874 -0.005291070259 -0.000870711110 + 4 0.001118199454 0.002475999486 -0.004757847718 + +Maximal derivative component: 0.188038E-01 au + +Dipole moment: -0.06792979 -0.20495079 -0.40960550 au +Dipole moment: -0.17266032 -0.52093298 -1.04111341 Debye + + diff --git a/tests/dftbplus/dftb_pin.hsd b/tests/dftbplus/dftb_pin.hsd new file mode 100644 index 000000000..02e0ed228 --- /dev/null +++ b/tests/dftbplus/dftb_pin.hsd @@ -0,0 +1,93 @@ +Geometry = GenFormat { +4 C +N H +1 1 1.014150 0.112320 0.047370 +2 2 3.909390 0.037985 -0.101159 +3 2 0.702550 -0.851820 -0.060860 +4 2 0.702550 0.603740 -0.789160 +} +Driver = {} +Hamiltonian = DFTB { + SCC = Yes + MaxAngularMomentum = { + N = "p" + H = "p" + } + SlaterKosterFiles = { + N-N = "/home/jz748/devel/git/Programs/Amber18/dat/slko/3ob-3-1/N-N.skf" + H-H = "/home/jz748/devel/git/Programs/Amber18/dat/slko/3ob-3-1/H-H.skf" + H-N = "/home/jz748/devel/git/Programs/Amber18/dat/slko/3ob-3-1/H-N.skf" + N-H = "/home/jz748/devel/git/Programs/Amber18/dat/slko/3ob-3-1/N-H.skf" + } + ThirdOrderFull = Yes + HubbardDerivs = { + H = -0.1857 + N = -0.1535 + } + HCorrection = Damping { + Exponent = 4.0 + } + PolynomialRepulsive = {} + ShellResolvedSCC = No + OldSKInterpolation = No + RangeSeparated = None {} + ReadInitialCharges = No + InitialCharges = {} + SCCTolerance = 1.0000000000000001E-005 + ConvergentSCCOnly = Yes + SpinPolarisation = {} + ElectricField = {} + Solver = RelativelyRobust {} + Charge = 0.0000000000000000 + MaxSCCIterations = 100 + OnSiteCorrection = {} + Dispersion = {} + Solvation = {} + Electrostatics = GammaFunctional {} + ThirdOrder = No + Differentiation = FiniteDiff { + Delta = 1.2207031250000000E-004 + } + ForceEvaluation = "Traditional" + Mixer = Broyden { + MixingParameter = 0.20000000000000001 + InverseJacobiWeight = 1.0000000000000000E-002 + MinimalWeight = 1.0000000000000000 + MaximalWeight = 100000.00000000000 + WeightFactor = 1.0000000000000000E-002 + } + Filling = Fermi { + Temperature = 0.0000000000000000 + } +} +Options = { + WriteDetailedOut = Yes + WriteAutotestTag = No + WriteDetailedXML = No + WriteResultsTag = No + RestartFrequency = 20 + RandomSeed = 0 + WriteHS = No + WriteRealHS = No + MinimiseMemoryUsage = No + ShowFoldedCoords = No + TimingVerbosity = 1 + WriteChargesAsText = No +} +Analysis = { + CalculateForces = Yes + ProjectStates = {} + WriteEigenvectors = No + WriteBandOut = Yes + MullikenAnalysis = Yes + WriteNetCharges = No + AtomResolvedEnergies = No +} +ParserOptions = { + ParserVersion = 11 + WriteHSDInput = Yes + StopAfterParsing = No + IgnoreUnprocessedNodes = No +} +Reks = None {} +ExcitedState = {} diff --git a/tests/gaussian/h2pbc.gaussianlog b/tests/gaussian/h2pbc.gaussianlog new file mode 100644 index 000000000..b876e3171 --- /dev/null +++ b/tests/gaussian/h2pbc.gaussianlog @@ -0,0 +1,301 @@ + Entering Gaussian System, Link 0=g16 + Input=h.gjf + Output=h.log + Initial command: + /home/jz748/g16/g16/l1.exe "/home/jz748/tmp/Gau-1950599.inp" -scrdir="/home/jz748/tmp/" + Entering Link 1 = /home/jz748/g16/g16/l1.exe PID= 1950600. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision A.03, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 + 19-Dec-2022 + ****************************************** + -------------------- + # force wb97x/6-31g* + -------------------- + 1/10=7,30=1,38=1/1,3; + 2/12=2,17=6,18=5,40=1/2; + 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-57/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/29=1/1,2,3,16; + 1/10=7,30=1/3; + 99//99; + - + H + - + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + H 0. 0. 0. + H 1. 1. 0. + TV 10. 0. 0. + TV 0. 10. 0. + TV 0. 0. 10. + + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Before rotation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1.000000 1.000000 0.000000 + 3 -2 0 10.000000 0.000000 0.000000 + 4 -2 0 0.000000 10.000000 0.000000 + 5 -2 0 0.000000 0.000000 10.000000 + --------------------------------------------------------------------- + Lengths of translation vectors: 10.000000 10.000000 10.000000 + Angles of translation vectors: 90.000000 90.000000 90.000000 + --------------------------------------------------------------------- + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.500000 -0.500000 0.000000 + 2 1 0 0.500000 0.500000 0.000000 + 3 -2 0 10.000000 0.000000 0.000000 + 4 -2 0 0.000000 10.000000 0.000000 + 5 -2 0 0.000000 0.000000 10.000000 + --------------------------------------------------------------------- + Lengths of translation vectors: 10.000000 10.000000 10.000000 + Angles of translation vectors: 90.000000 90.000000 90.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 H 1.414214 0.000000 + 3 TV 10.511898 9.513149 0.000000 + 4 TV 10.511898 9.513149 14.142136 0.000000 + 5 TV 10.024969 10.024969 14.142136 14.142136 0.000000 + Unit Cell Distance matrix (angstroms): + 1 2 + 1 H 0.000000 + 2 H 12.727922 0.000000 + Symmetry turned off: + Cannot cope with ghost atoms or with translation vectors. + Stoichiometry H2 + Framework group C1[X(H2)] + Deg. of freedom 0 + Full point group C1 NOp 1 + Standard basis: 6-31G(d) (6D, 7F) + 4 basis functions, 8 primitive gaussians, 4 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.3741847943 Hartrees. + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + FOutLm= 100.00. + Periodicity: 1 1 1 + Max integer dimensions: 6 6 6 + PBC vector 1 X= 18.8973 Y= 0.0000 Z= 0.0000 + PBC vector 2 X= 0.0000 Y= 18.8973 Z= 0.0000 + PBC vector 3 X= 0.0000 Y= 0.0000 Z= 18.8973 + Recp vector 1 X= 0.0529 Y= 0.0000 Z= 0.0000 + Recp vector 2 X= 0.0000 Y= 0.0529 Z= 0.0000 + Recp vector 3 X= 0.0000 Y= 0.0000 Z= 0.0529 + Generated k point mesh (from -Pi to Pi): + K space mesh: X= 14 Y= 14 Z= 14 + A half-cell shift: 0 + Using k point mesh (from -Pi to Pi): + K space mesh: X= 14 Y= 14 Z= 14 + A half-cell shift: 0 + CountK=T Total number of k points: 0 + CountK=T Total number of k points: 1376 + One-electron integrals computed using PRISM. + NBasis= 4 RedAO= T EigKep= 2.13D-01 NBF= 4 + NBsUse= 4 1.00D-06 EigRej= -1.00D+00 NBFU= 4 + RepCel: MaxNCR= 37 NClRep= 37 NMtPBC= 1389. + Harris functional with IExCor= 4538 and IRadAn= 5 diagonalized for initial guess. + RepCel: MaxNCR= 37 NClRep= 37 NMtPBC= 1389. + HarFok: IExCor= 4538 AccDes= 0.00D+00 IRadAn= 5 IDoV= 2 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=T IPFlag= 524288 FMFlag= 990000 FMFlg1= 1001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 3 Number of levels for PrismC: 2 + Requested convergence on RMS density matrix=1.00D-07 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-05. + Requested convergence on energy=1.00D-05. + No special actions if energy rises. + Diagonalized old Fock matrix for initial guess. + RepCel: MaxNCR= 37 NClRep= 37 NMtPBC= 1389. + RepCel: MaxNCR= 37 NClRep= 37 NMtPBC= 1389. + RepCel: MaxNCR= 37 NClRep= 37 NMtPBC= 1389. + RepCel: MaxNCR= 37 NClRep= 37 NMtPBC= 1389. + RepCel: MaxNCR= 37 NClRep= 37 NMtPBC= 1389. + RepCel: MaxNCR= 37 NClRep= 37 NMtPBC= 1389. + SCF Done: E(RwB97X) = -1.06463933888 A.U. after 6 cycles + NFock= 6 Conv=0.16D-08 -V/T= 2.3027 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Condensed to atoms (all electrons): + 1 2 + 1 H 0.713229 0.286771 + 2 H 0.286771 0.713229 + Mulliken charges: + 1 + 1 H 0.000000 + 2 H -0.000000 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + RepCel: MaxNCR= 37 NClRep= 37 NMtPBC= 1389. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.066019420 0.066019420 0.000000000 + 2 1 -0.066019420 -0.066019420 -0.000000000 + -2 -0.000000162 -0.000000016 0.000000000 + -2 -0.000000016 -0.000000162 -0.000000000 + -2 0.000000000 0.000000000 0.000000123 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.066019420 RMS 0.034092282 + ----------------------------------------------------------------------------------------------- + Internal Coordinate Forces (Hartree/Bohr or radian) + Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + ----------------------------------------------------------------------------------------------- + 1 H 0.066019( 1) 0.066019( 6) 0.000000( 11) + 2 H -0.066019( 2) -0.066019( 7) -0.000000( 12) + TV -0.000000( 3) -0.000000( 8) 0.000000( 13) + TV -0.000000( 4) -0.000000( 9) -0.000000( 14) + TV 0.000000( 5) 0.000000( 10) 0.000000( 15) + ----------------------------------------------------------------------------------------------- + Internal Forces: Max 0.066019420 RMS 0.034092282 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- first step. + ITU= 0 + Angle between quadratic step and forces= 0.00 degrees. + Linear search not attempted -- first point. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 -0.94486 0.06602 0.00000 0.06602 0.06602 -0.87884 + Y1 -0.94486 0.06602 0.00000 0.06602 0.06602 -0.87884 + Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + X2 0.94486 -0.06602 0.00000 -0.06602 -0.06602 0.87884 + Y2 0.94486 -0.06602 0.00000 -0.06602 -0.06602 0.87884 + Z2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 + X3 18.89726 -0.00000 0.00000 -0.00000 -0.00000 18.89726 + Y3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 + Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + X4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 + Y4 18.89726 -0.00000 0.00000 -0.00000 -0.00000 18.89726 + Z4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 + X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Z5 18.89726 0.00000 0.00000 0.00000 0.00000 18.89726 + Item Value Threshold Converged? + Maximum Force 0.066019 0.000450 NO + RMS Force 0.034092 0.000300 NO + Maximum Displacement 0.066019 0.001800 NO + RMS Displacement 0.034092 0.001200 NO + Predicted change in Energy=-8.717128D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + 1\1\GINC-LOCALHOST\Force\RwB97X\6-31G(d)\H2\JZ748\19-Dec-2022\0\\# for + ce wb97x/6-31g*\\H\\0,1\H,-0.5,-0.5,0.\H,0.5,0.5,0.\TV,10.,0.,0.\TV,0. + ,10.,0.\TV,0.,0.,10.\\Version=ES64L-G16RevA.03\HF=-1.0646393\RMSD=1.63 + 1e-09\RMSF=3.409e-02\PG=C01 [X(H2)]\\@ + + + ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, + AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM + A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE + ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. + -- HERMANN MINKOWSKI, 1905 + Job cpu time: 0 days 0 hours 0 minutes 2.4 seconds. + Elapsed time: 0 days 0 hours 0 minutes 2.3 seconds. + File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 16 at Mon Dec 19 01:52:07 2022. diff --git a/tests/gaussian/largeforce.gaussianlog b/tests/gaussian/largeforce.gaussianlog new file mode 100644 index 000000000..d9351b058 --- /dev/null +++ b/tests/gaussian/largeforce.gaussianlog @@ -0,0 +1,20857 @@ + Entering Gaussian System, Link 0=g16 + Initial command: + /home/App/g16.b01/g16/l1.exe "/home/***/deepmd/tmp/fp/40456a50-ffbd-432d-b2f5-df431ae9adf6/task.000.000027/Gau-23732.inp" -scrdir="/home/***/deepmd/tmp/fp/40456a50-ffbd-432d-b2f5-df431ae9adf6/task.000.000027/" + Entering Link 1 = /home/App/g16.b01/g16/l1.exe PID= 23733. + + Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision B.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 + 4-May-2021 + ****************************************** + %chk=83696cb8-ace5-11eb-8c2f-f48e38bfc5f8.chk + %nproc=2 + Will use up to 2 processors via shared memory. + -------------------------------------------- + #pm6d3 geom=printinputorient scf(maxcyc=512) + -------------------------------------------- + 1/38=1,172=1/1; + 2/9=2000,12=2,17=6,18=5,40=1/2; + 3/5=2,25=1,41=3900000,124=31/1,2,3; + 4/35=1/1; + 5/5=2,7=512,35=1,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue May 4 23:05:04 2021, MaxMem= 0 cpu: 0.1 elap: 0.1 + (Enter /home/App/g16.b01/g16/l101.exe) + ----- + DPGEN + ----- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C 13.1706 3.01189 5.15517 + C 12.1136 3.0273 4.22454 + C 11.3361 0.8687 6.25557 + C 9.68892 -3.3058 12.333 + C 10.9218 -2.3965 12.2848 + C 9.58198 -1.9103 10.48 + C 14.114 -0.7611 2.49876 + C 13.8768 0.25117 1.34225 + C 11.8534 -0.4935 2.15993 + C 9.64847 -1.7819 6.03896 + C 9.72969 -2.8678 4.96417 + C 11.8346 -2.363 5.77447 + C 16.5682 -0.0266 6.57782 + C 15.55 -0.294 5.52538 + C 17.6256 -0.2623 4.56216 + C 14.2847 6.28352 8.52646 + C 13.2725 5.89274 7.46009 + C 13.2794 4.31501 9.13597 + C 17.462 3.61043 5.24534 + C 16.2509 4.28143 5.80315 + C 18.1151 5.60261 6.24353 + C 8.5876 2.99169 10.8043 + C 8.38701 1.67361 10.0028 + C 8.01741 1.26163 12.2601 + C 11.6372 4.71952 12.4723 + C 12.3823 4.31935 13.7299 + C 11.6792 2.45129 12.7497 + C 16.5201 0.98596 10.517 + C 17.9558 0.5377 10.6617 + C 17.867 2.54657 9.62098 + C 13.3164 0.85258 8.4645 + C 13.6755 -0.6698 8.48476 + C 12.9745 0.01809 10.4885 + O 11.4171 1.27852 6.72062 + O 10.7228 -1.4418 11.157 + O 9.10458 -3.1808 10.9814 + O 12.4647 0.13143 0.96259 + O 12.8136 -1.4637 2.66744 + O 11.177 -3.1071 4.71208 + O 10.922 -1.6508 6.58252 + O 16.2038 -0.2387 4.2433 + O 17.7924 0.28735 5.83378 + O 12.9427 4.5029 7.77742 + O 14.2824 5.26973 9.54566 + O 16.7326 5.36721 6.67858 + O 18.6542 4.3673 5.71481 + O 7.90323 0.65448 10.9595 + O 8.16849 2.70673 12.1674 + O 11.8283 3.03498 14.0524 + O 11.1479 3.50574 11.9023 + O 18.787 1.62454 10.1999 + O 16.4737 2.20983 9.75965 + O 13.9061 -0.9101 9.89221 + O 12.739 1.20821 9.72889 + O 8.61548 3.79905 6.42657 + H 14.2585 2.88438 4.99016 + H 12.831 2.53269 5.99389 + H 11.8264 2.23742 3.38546 + H 11.2826 3.50593 4.71391 + H 9.05343 -2.9457 13.1756 + H 9.8154 -4.381 12.4923 + H 11.9192 -2.9427 12.14 + H 11.1569 -1.8015 13.2076 + H 9.82813 -2.1389 9.39287 + H 8.81331 -1.1001 10.4681 + H 14.4228 -0.226 3.39066 + H 14.8342 -1.5998 2.45639 + H 14.4402 0.04229 0.39173 + H 13.9868 1.32571 1.63799 + H 10.9649 -0.9654 1.73054 + H 11.4537 0.3006 2.83737 + H 8.80766 -2.0239 6.83175 + H 9.36638 -0.7722 5.77307 + H 9.27699 -2.6643 4.01132 + H 9.3661 -3.852 5.27825 + H 12.4689 -1.6575 5.18696 + H 12.4277 -2.9451 6.51559 + H 16.7299 -0.8742 7.27785 + H 16.3389 0.86096 7.18233 + H 14.7264 0.43886 5.40664 + H 15.1463 -1.3653 5.57071 + H 18.1241 0.43008 3.76596 + H 18.0108 -1.2924 4.37098 + H 13.9532 7.20382 9.03934 + H 15.3563 6.39122 8.23216 + H 13.553 5.79085 6.38027 + H 12.3224 6.49729 7.51849 + H 13.8207 3.3596 9.20544 + H 12.5181 4.45373 9.90246 + H 17.3606 3.548 4.13228 + H 17.6644 2.56261 5.56518 + H 15.6485 3.63105 6.46619 + H 15.6048 4.75324 4.98569 + H 18.6863 5.88726 7.15401 + H 18.2164 6.42071 5.52829 + H 8.0135 3.84232 10.3314 + H 9.67127 3.28342 10.7809 + H 9.26289 1.36657 9.38232 + H 7.59592 1.61073 9.18337 + H 8.89719 0.83212 12.8556 + H 7.11417 1.08472 12.943 + H 12.2538 5.20057 11.6805 + H 10.7463 5.38229 12.6936 + H 12.1707 4.90012 14.6843 + H 13.4605 4.30384 13.6366 + H 10.9777 1.6331 12.8232 + H 12.5855 2.06161 12.3489 + H 16.0673 1.17338 11.5057 + H 15.9037 0.1526 10.0384 + H 18.2242 -0.3868 10.1041 + H 18.2968 0.2057 11.6346 + H 18.0612 2.66764 8.49299 + H 18.0218 3.5596 10.1526 + H 12.5744 1.00365 7.67796 + H 14.0936 1.60043 8.15254 + H 14.6194 -1.0039 8.03616 + H 12.8785 -1.3001 8.06617 + H 13.4209 0.29807 11.4482 + H 12.006 -0.4992 10.7908 + H 10.5108 1.83729 9.20021 + S 2.25875 6.06581 6.15355 + S 4.14063 6.17315 5.97153 + S 4.95999 4.25573 6.26858 + S 6.86805 4.05188 6.87505 + S 8.7219 3.2999 6.45078 + S 8.75562 2.3685 7.58734 + + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 + NAtoms= 126 NQM= 126 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 12 12 12 12 12 12 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 + NucSpn= 0 0 0 0 0 0 0 0 0 0 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 + + Atom 11 12 13 14 15 16 17 18 19 20 + IAtWgt= 12 12 12 12 12 12 12 12 12 12 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 + NucSpn= 0 0 0 0 0 0 0 0 0 0 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 + + Atom 21 22 23 24 25 26 27 28 29 30 + IAtWgt= 12 12 12 12 12 12 12 12 12 12 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 + NucSpn= 0 0 0 0 0 0 0 0 0 0 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 + + Atom 31 32 33 34 35 36 37 38 39 40 + IAtWgt= 12 12 12 16 16 16 16 16 16 16 + AtmWgt= 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 + NucSpn= 0 0 0 0 0 0 0 0 0 0 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 6.0000000 6.0000000 6.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 + + Atom 41 42 43 44 45 46 47 48 49 50 + IAtWgt= 16 16 16 16 16 16 16 16 16 16 + AtmWgt= 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 + NucSpn= 0 0 0 0 0 0 0 0 0 0 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 + + Atom 51 52 53 54 55 56 57 58 59 60 + IAtWgt= 16 16 16 16 16 1 1 1 1 1 + AtmWgt= 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 1 1 1 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 61 62 63 64 65 66 67 68 69 70 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 1 1 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 71 72 73 74 75 76 77 78 79 80 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 1 1 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 81 82 83 84 85 86 87 88 89 90 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 1 1 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 91 92 93 94 95 96 97 98 99 100 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 1 1 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 101 102 103 104 105 106 107 108 109 110 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 1 1 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 111 112 113 114 115 116 117 118 119 120 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 1 1 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 121 122 123 124 125 126 + IAtWgt= 32 32 32 32 32 32 + AtmWgt= 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 + NucSpn= 0 0 0 0 0 0 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 16.0000000 16.0000000 16.0000000 16.0000000 16.0000000 16.0000000 + Leave Link 101 at Tue May 4 23:05:04 2021, MaxMem= 100000000 cpu: 0.3 elap: 0.1 + (Enter /home/App/g16.b01/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 13.170600 3.011890 5.155170 + 2 6 0 12.113600 3.027300 4.224540 + 3 6 0 11.336100 0.868697 6.255570 + 4 6 0 9.688920 -3.305800 12.333000 + 5 6 0 10.921800 -2.396500 12.284800 + 6 6 0 9.581980 -1.910300 10.480000 + 7 6 0 14.114000 -0.761100 2.498760 + 8 6 0 13.876800 0.251166 1.342250 + 9 6 0 11.853400 -0.493500 2.159930 + 10 6 0 9.648470 -1.781900 6.038960 + 11 6 0 9.729690 -2.867800 4.964170 + 12 6 0 11.834600 -2.363000 5.774470 + 13 6 0 16.568200 -0.026600 6.577820 + 14 6 0 15.550000 -0.294000 5.525380 + 15 6 0 17.625600 -0.262300 4.562160 + 16 6 0 14.284700 6.283520 8.526460 + 17 6 0 13.272500 5.892740 7.460090 + 18 6 0 13.279400 4.315010 9.135970 + 19 6 0 17.462000 3.610430 5.245340 + 20 6 0 16.250900 4.281430 5.803150 + 21 6 0 18.115100 5.602610 6.243530 + 22 6 0 8.587600 2.991690 10.804300 + 23 6 0 8.387010 1.673610 10.002800 + 24 6 0 8.017410 1.261630 12.260100 + 25 6 0 11.637200 4.719520 12.472300 + 26 6 0 12.382300 4.319350 13.729900 + 27 6 0 11.679200 2.451290 12.749700 + 28 6 0 16.520100 0.985962 10.517000 + 29 6 0 17.955800 0.537701 10.661700 + 30 6 0 17.867000 2.546570 9.620980 + 31 6 0 13.316400 0.852580 8.464500 + 32 6 0 13.675500 -0.669800 8.484760 + 33 6 0 12.974500 0.018091 10.488500 + 34 8 0 11.417100 1.278520 6.720620 + 35 8 0 10.722800 -1.441800 11.157000 + 36 8 0 9.104580 -3.180800 10.981400 + 37 8 0 12.464700 0.131432 0.962589 + 38 8 0 12.813600 -1.463700 2.667440 + 39 8 0 11.177000 -3.107100 4.712080 + 40 8 0 10.922000 -1.650800 6.582520 + 41 8 0 16.203800 -0.238700 4.243300 + 42 8 0 17.792400 0.287349 5.833780 + 43 8 0 12.942700 4.502900 7.777420 + 44 8 0 14.282400 5.269730 9.545660 + 45 8 0 16.732600 5.367210 6.678580 + 46 8 0 18.654200 4.367300 5.714810 + 47 8 0 7.903230 0.654479 10.959500 + 48 8 0 8.168490 2.706730 12.167400 + 49 8 0 11.828300 3.034980 14.052400 + 50 8 0 11.147900 3.505740 11.902300 + 51 8 0 18.787000 1.624540 10.199900 + 52 8 0 16.473700 2.209830 9.759650 + 53 8 0 13.906100 -0.910100 9.892210 + 54 8 0 12.739000 1.208210 9.728890 + 55 8 0 8.615480 3.799050 6.426570 + 56 1 0 14.258500 2.884380 4.990160 + 57 1 0 12.831000 2.532690 5.993890 + 58 1 0 11.826400 2.237420 3.385460 + 59 1 0 11.282600 3.505930 4.713910 + 60 1 0 9.053430 -2.945700 13.175600 + 61 1 0 9.815400 -4.381000 12.492300 + 62 1 0 11.919200 -2.942700 12.140000 + 63 1 0 11.156900 -1.801500 13.207600 + 64 1 0 9.828130 -2.138900 9.392870 + 65 1 0 8.813310 -1.100100 10.468100 + 66 1 0 14.422800 -0.226000 3.390660 + 67 1 0 14.834200 -1.599800 2.456390 + 68 1 0 14.440200 0.042287 0.391728 + 69 1 0 13.986800 1.325710 1.637990 + 70 1 0 10.964900 -0.965400 1.730540 + 71 1 0 11.453700 0.300600 2.837370 + 72 1 0 8.807660 -2.023900 6.831750 + 73 1 0 9.366380 -0.772200 5.773070 + 74 1 0 9.276990 -2.664300 4.011320 + 75 1 0 9.366100 -3.852000 5.278250 + 76 1 0 12.468900 -1.657500 5.186960 + 77 1 0 12.427700 -2.945100 6.515590 + 78 1 0 16.729900 -0.874200 7.277850 + 79 1 0 16.338900 0.860955 7.182330 + 80 1 0 14.726400 0.438859 5.406640 + 81 1 0 15.146300 -1.365300 5.570710 + 82 1 0 18.124100 0.430080 3.765960 + 83 1 0 18.010800 -1.292400 4.370980 + 84 1 0 13.953200 7.203820 9.039340 + 85 1 0 15.356300 6.391220 8.232160 + 86 1 0 13.553000 5.790850 6.380270 + 87 1 0 12.322400 6.497290 7.518490 + 88 1 0 13.820700 3.359600 9.205440 + 89 1 0 12.518100 4.453730 9.902460 + 90 1 0 17.360600 3.548000 4.132280 + 91 1 0 17.664400 2.562610 5.565180 + 92 1 0 15.648500 3.631050 6.466190 + 93 1 0 15.604800 4.753240 4.985690 + 94 1 0 18.686300 5.887260 7.154010 + 95 1 0 18.216400 6.420710 5.528290 + 96 1 0 8.013500 3.842320 10.331400 + 97 1 0 9.671270 3.283420 10.780900 + 98 1 0 9.262890 1.366570 9.382320 + 99 1 0 7.595920 1.610730 9.183370 + 100 1 0 8.897190 0.832119 12.855600 + 101 1 0 7.114170 1.084720 12.943000 + 102 1 0 12.253800 5.200570 11.680500 + 103 1 0 10.746300 5.382290 12.693600 + 104 1 0 12.170700 4.900120 14.684300 + 105 1 0 13.460500 4.303840 13.636600 + 106 1 0 10.977700 1.633100 12.823200 + 107 1 0 12.585500 2.061610 12.348900 + 108 1 0 16.067300 1.173380 11.505700 + 109 1 0 15.903700 0.152602 10.038400 + 110 1 0 18.224200 -0.386800 10.104100 + 111 1 0 18.296800 0.205700 11.634600 + 112 1 0 18.061200 2.667640 8.492990 + 113 1 0 18.021800 3.559600 10.152600 + 114 1 0 12.574400 1.003650 7.677960 + 115 1 0 14.093600 1.600430 8.152540 + 116 1 0 14.619400 -1.003900 8.036160 + 117 1 0 12.878500 -1.300100 8.066170 + 118 1 0 13.420900 0.298069 11.448200 + 119 1 0 12.006000 -0.499200 10.790800 + 120 1 0 10.510800 1.837290 9.200210 + 121 16 0 2.258750 6.065810 6.153550 + 122 16 0 4.140630 6.173150 5.971530 + 123 16 0 4.959990 4.255730 6.268580 + 124 16 0 6.868050 4.051880 6.875050 + 125 16 0 8.721900 3.299900 6.450780 + 126 16 0 8.755620 2.368500 7.587340 + --------------------------------------------------------------------- + Stoichiometry C33H65O22S6(2) + Framework group C1[X(C33H65O22S6)] + Deg. of freedom 372 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.366977 -2.417388 -1.564198 + 2 6 0 0.421220 -3.451300 -1.422329 + 3 6 0 -0.097740 -1.585324 0.952113 + 4 6 0 -1.444945 4.145309 5.687054 + 5 6 0 -0.419866 4.255485 4.552939 + 6 6 0 -1.652786 2.339170 4.242363 + 7 6 0 3.292966 -5.087356 1.803859 + 8 6 0 2.968763 -6.227496 0.797164 + 9 6 0 1.066966 -5.648980 1.965822 + 10 6 0 -1.193052 -2.064333 3.866134 + 11 6 0 -0.794938 -3.160867 4.856118 + 12 6 0 1.080141 -2.120696 3.993461 + 13 6 0 5.153201 -0.753964 0.822761 + 14 6 0 4.313365 -1.914461 1.227464 + 15 6 0 6.422408 -2.656233 0.738971 + 16 6 0 1.480050 1.159157 -4.805482 + 17 6 0 0.672054 -0.018716 -4.281880 + 18 6 0 0.835544 1.594877 -2.648650 + 19 6 0 5.423816 -1.863785 -2.984788 + 20 6 0 4.055738 -1.411976 -3.375156 + 21 6 0 5.567869 -0.736971 -5.009941 + 22 6 0 -3.633383 2.723558 -0.345986 + 23 6 0 -3.489552 1.861739 0.941085 + 24 6 0 -3.981383 4.053569 1.537507 + 25 6 0 -1.162792 4.755177 -2.545164 + 26 6 0 -0.475237 6.068922 -2.231779 + 27 6 0 -0.694572 4.958994 -0.317427 + 28 6 0 4.530793 3.190929 0.051292 + 29 6 0 6.006842 3.468183 0.217189 + 30 6 0 5.617126 2.492011 -1.788241 + 31 6 0 1.627524 0.814775 0.698717 + 32 6 0 2.280205 0.820856 2.120327 + 33 6 0 1.269280 2.763344 1.690978 + 34 8 0 -0.144731 -1.100873 0.559830 + 35 8 0 -0.698024 3.145900 3.596678 + 36 8 0 -1.911803 2.745494 5.606656 + 37 8 0 1.651551 -6.754979 1.170284 + 38 8 0 2.149301 -5.077799 2.755216 + 39 8 0 0.688227 -3.269821 4.793904 + 40 8 0 -0.028770 -1.387873 3.517750 + 41 8 0 5.061318 -3.119458 0.976882 + 42 8 0 6.354750 -1.356419 0.236118 + 43 8 0 0.598273 0.215881 -2.839437 + 44 8 0 1.583996 2.137980 -3.757796 + 45 8 0 4.225498 -0.455403 -4.485779 + 46 8 0 6.390679 -1.248342 -3.934000 + 47 8 0 -3.848168 2.728455 2.084826 + 48 8 0 -4.114215 4.025643 0.087918 + 49 8 0 -0.789240 6.289018 -0.848490 + 50 8 0 -1.343294 4.097132 -1.291381 + 51 8 0 6.643864 3.131640 -1.034335 + 52 8 0 4.312552 2.474431 -1.178580 + 53 8 0 2.419853 2.235727 2.385801 + 54 8 0 0.873587 2.023907 0.531016 + 55 8 0 -3.353056 -1.598171 -1.376135 + 56 1 0 2.469040 -2.473191 -1.660930 + 57 1 0 1.052182 -1.634881 -0.983681 + 58 1 0 0.378533 -4.341670 -0.637556 + 59 1 0 -0.531232 -3.034682 -1.702322 + 60 1 0 -2.216483 4.929295 5.503781 + 61 1 0 -1.121700 4.280586 6.723703 + 62 1 0 0.675742 4.196332 4.884981 + 63 1 0 -0.396951 5.217137 3.973665 + 64 1 0 -1.264076 1.276259 4.359937 + 65 1 0 -2.563279 2.275088 3.598690 + 66 1 0 3.402658 -4.150813 1.267175 + 67 1 0 4.167028 -5.083194 2.482017 + 68 1 0 3.649981 -7.121135 0.840685 + 69 1 0 2.833177 -5.885996 -0.260759 + 70 1 0 0.335503 -6.183586 2.578729 + 71 1 0 0.454238 -4.990192 1.302616 + 72 1 0 -2.039715 -1.371345 4.309948 + 73 1 0 -1.644861 -2.323864 2.918359 + 74 1 0 -1.186875 -4.148042 4.694428 + 75 1 0 -0.982471 -2.919353 5.907781 + 76 1 0 1.613296 -2.615392 3.147141 + 77 1 0 1.704750 -1.342206 4.487105 + 78 1 0 5.414078 -0.069867 1.658566 + 79 1 0 4.694870 -0.146906 0.030815 + 80 1 0 3.374884 -2.093032 0.664556 + 81 1 0 4.129581 -1.947181 2.357891 + 82 1 0 6.845513 -3.372868 -0.079102 + 83 1 0 7.022134 -2.841082 1.662114 + 84 1 0 0.924182 1.665660 -5.614405 + 85 1 0 2.531431 0.981055 -5.136264 + 86 1 0 1.068234 -1.066547 -4.294711 + 87 1 0 -0.380911 -0.038596 -4.684931 + 88 1 0 1.547884 1.687789 -1.815236 + 89 1 0 -0.007214 2.282749 -2.594606 + 90 1 0 5.442818 -2.982829 -2.963346 + 91 1 0 5.800423 -1.560147 -1.981214 + 92 1 0 3.535519 -0.837044 -2.585012 + 93 1 0 3.408724 -2.275543 -3.754518 + 94 1 0 5.981777 0.236758 -5.351703 + 95 1 0 5.570814 -1.409979 -5.869109 + 96 1 0 -4.318556 2.222693 -1.091955 + 97 1 0 -2.632683 2.822186 -0.844850 + 98 1 0 -2.515225 1.325201 1.037264 + 99 1 0 -4.170866 0.963236 1.113559 + 100 1 0 -3.093918 4.722083 1.817876 + 101 1 0 -4.891538 4.633051 1.923915 + 102 1 0 -0.582674 4.048023 -3.179158 + 103 1 0 -2.185092 4.905312 -3.008092 + 104 1 0 -0.888099 7.015307 -2.708063 + 105 1 0 0.588181 6.087167 -2.432453 + 106 1 0 -1.222052 4.931990 0.624897 + 107 1 0 0.305141 4.641201 -0.134527 + 108 1 0 3.958110 4.133237 0.009197 + 109 1 0 4.141621 2.623391 0.962303 + 110 1 0 6.506248 2.910559 1.040175 + 111 1 0 6.313641 4.459415 0.527629 + 112 1 0 5.889126 1.394868 -2.005098 + 113 1 0 5.515192 3.070556 -2.782075 + 114 1 0 0.948190 -0.038761 0.653843 + 115 1 0 2.265475 0.610197 -0.202285 + 116 1 0 3.310000 0.461305 2.238892 + 117 1 0 1.668624 0.301122 2.871026 + 118 1 0 1.557753 3.772936 1.380831 + 119 1 0 0.399584 2.946287 2.403108 + 120 1 0 -1.375114 1.289067 0.322518 + 121 16 0 -9.979642 -2.450785 -2.367174 + 122 16 0 -8.148622 -2.433482 -2.850074 + 123 16 0 -6.994311 -2.117935 -1.116844 + 124 16 0 -5.150207 -1.324576 -1.257971 + 125 16 0 -3.151761 -1.579884 -0.906872 + 126 16 0 -3.040276 -0.477901 0.059366 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0313286 0.0209685 0.0191354 + Leave Link 202 at Tue May 4 23:05:04 2021, MaxMem= 100000000 cpu: 0.0 elap: 0.0 + (Enter /home/App/g16.b01/g16/l301.exe) + Standard basis: VSTO-6G (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 + EC= 5683.371555473 ECS= 32.013707159 EG= 1.394212152 + EHC= 85.293078298 EAt= -436.580545565 AtH= 17.106830160 + EPDDG= 0.000000000 ECC= 5802.072553082 EAtT= 453.687375725 + There are 345 symmetry adapted cartesian basis functions of A symmetry. + There are 339 symmetry adapted basis functions of A symmetry. + 339 basis functions, 2070 primitive gaussians, 345 cartesian basis functions + 183 alpha electrons 182 beta electrons + nuclear repulsion energy 6255.7599288065 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 + Integral buffers will be 131072 words long. + Regular integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D3 Dispersion energy= -0.0676929131 Hartrees. + Nuclear repulsion after empirical dispersion term = 6255.6922358934 Hartrees. + Leave Link 301 at Tue May 4 23:05:05 2021, MaxMem= 100000000 cpu: 0.1 elap: 0.1 + (Enter /home/App/g16.b01/g16/l302.exe) + Do NDO integrals. + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 339 RedAO= F EigKep= 0.00D+00 NBF= 339 + NBsUse= 339 1.00D-04 EigRej= 0.00D+00 NBFU= 339 + Leave Link 302 at Tue May 4 23:05:05 2021, MaxMem= 100000000 cpu: 0.5 elap: 0.3 + (Enter /home/App/g16.b01/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue May 4 23:05:05 2021, MaxMem= 100000000 cpu: 0.0 elap: 0.0 + (Enter /home/App/g16.b01/g16/l401.exe) + Nonelectrostatic core Hamiltonian diagonalized for initial guess. + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Leave Link 401 at Tue May 4 23:05:05 2021, MaxMem= 100000000 cpu: 0.2 elap: 0.1 + (Enter /home/App/g16.b01/g16/l502.exe) + Keep J ints in memory in canonical form, NReq=2242629. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 2000 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 885 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Overlap will be assumed to be unity. + NGot= 100000000 LenX= 99303152 LenY= 99183686 + Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= 154.151479906404 + DIIS: error= 2.57D-01 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= 154.151479906404 IErMin= 1 ErrMin= 2.57D-01 + ErrMax= 2.57D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D+01 BMatP= 3.94D+01 + IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + GapD= 2.000 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.61D-02 MaxDP=1.00D+00 OVMax= 0.00D+00 + + Cycle 2 Pass 1 IDiag 1: + E= 321.191822287871 Delta-E= 167.040342381467 Rises=F Damp=T + DIIS: error= 2.63D-01 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= 154.151479906404 IErMin= 1 ErrMin= 2.57D-01 + ErrMax= 2.63D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D+01 BMatP= 3.94D+01 + IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-Com: 0.517D+00 0.483D+00 + Coeff-En: 0.750D+00 0.250D+00 + Coeff: 0.750D+00 0.250D+00 + RMSDP=2.39D-02 MaxDP=8.76D-01 DE= 1.67D+02 OVMax= 0.00D+00 + + Cycle 3 Pass 1 IDiag 1: + E= 509.315523330374 Delta-E= 188.123701042503 Rises=F Damp=F + DIIS: error= 3.37D-01 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 1 EnMin= 154.151479906404 IErMin= 1 ErrMin= 2.57D-01 + ErrMax= 3.37D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.91D+01 BMatP= 3.94D+01 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + EnCoef did 4 forward-backward iterations + Coeff-En: 0.733D+00 0.132D+00 0.135D+00 + Coeff: 0.733D+00 0.132D+00 0.135D+00 + RMSDP=2.65D-02 MaxDP=1.00D+00 DE= 1.88D+02 OVMax= 0.00D+00 + + Cycle 4 Pass 1 IDiag 1: + E= 292.528863253760 Delta-E= -216.786660076614 Rises=F Damp=F + DIIS: error= 2.47D-01 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 1 EnMin= 154.151479906404 IErMin= 4 ErrMin= 2.47D-01 + ErrMax= 2.47D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D+01 BMatP= 3.94D+01 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + EnCoef did 2 forward-backward iterations + Coeff-En: 0.671D+00 0.000D+00 0.114D+00 0.215D+00 + Coeff: 0.671D+00 0.000D+00 0.114D+00 0.215D+00 + RMSDP=2.15D-02 MaxDP=1.00D+00 DE=-2.17D+02 OVMax= 0.00D+00 + + Cycle 5 Pass 1 IDiag 1: + E= 120.852549580980 Delta-E= -171.676313672780 Rises=F Damp=F + DIIS: error= 9.45D-02 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= 120.852549580980 IErMin= 5 ErrMin= 9.45D-02 + ErrMax= 9.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D+01 BMatP= 3.94D+01 + IDIUse=3 WtCom= 5.46D-02 WtEn= 9.45D-01 + EnCoef did 3 forward-backward iterations + Coeff-Com: 0.272D+00 0.880D-01 0.372D-01 0.116D+00 0.487D+00 + Coeff-En: 0.323D+00 0.000D+00 0.000D+00 0.142D+00 0.536D+00 + Coeff: 0.320D+00 0.480D-02 0.203D-02 0.140D+00 0.533D+00 + RMSDP=2.86D-02 MaxDP=9.83D-01 DE=-1.72D+02 OVMax= 0.00D+00 + + Cycle 6 Pass 1 IDiag 1: + E= 441.338620221711 Delta-E= 320.486070640731 Rises=F Damp=F + DIIS: error= 4.17D-01 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 5 EnMin= 120.852549580980 IErMin= 5 ErrMin= 9.45D-02 + ErrMax= 4.17D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D+01 BMatP= 1.38D+01 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.818D+00 0.182D+00 + Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.818D+00 0.182D+00 + RMSDP=2.31D-02 MaxDP=9.22D-01 DE= 3.20D+02 OVMax= 0.00D+00 + + Cycle 7 Pass 1 IDiag 1: + E= 195.375871133710 Delta-E= -245.962749088001 Rises=F Damp=F + DIIS: error= 5.73D-01 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 5 EnMin= 120.852549580980 IErMin= 5 ErrMin= 9.45D-02 + ErrMax= 5.73D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D+01 BMatP= 1.38D+01 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + EnCoef did 7 forward-backward iterations + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.730D+00 0.101D+00 + Coeff-En: 0.170D+00 + Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.730D+00 0.101D+00 + Coeff: 0.170D+00 + RMSDP=1.95D-02 MaxDP=8.20D-01 DE=-2.46D+02 OVMax= 0.00D+00 + + Cycle 8 Pass 1 IDiag 1: + E= 179.814462672834 Delta-E= -15.561408460876 Rises=F Damp=F + DIIS: error= 1.71D-01 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 5 EnMin= 120.852549580980 IErMin= 5 ErrMin= 9.45D-02 + ErrMax= 1.71D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D+01 BMatP= 1.38D+01 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + EnCoef did 100 forward-backward iterations + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.464D-02 0.616D+00 0.000D+00 + Coeff-En: 0.181D+00 0.199D+00 + Coeff: 0.000D+00 0.000D+00 0.000D+00 0.464D-02 0.616D+00 0.000D+00 + Coeff: 0.181D+00 0.199D+00 + RMSDP=1.89D-02 MaxDP=9.93D-01 DE=-1.56D+01 OVMax= 0.00D+00 + + Cycle 9 Pass 1 IDiag 1: + E= 171.577958842905 Delta-E= -8.236503829929 Rises=F Damp=F + DIIS: error= 4.46D-01 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 5 EnMin= 120.852549580980 IErMin= 5 ErrMin= 9.45D-02 + ErrMax= 4.46D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D+01 BMatP= 1.38D+01 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + EnCoef did 100 forward-backward iterations + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.323D-02 0.576D+00 0.000D+00 + Coeff-En: 0.150D+00 0.191D+00 0.801D-01 + Coeff: 0.000D+00 0.000D+00 0.000D+00 0.323D-02 0.576D+00 0.000D+00 + Coeff: 0.150D+00 0.191D+00 0.801D-01 + RMSDP=1.40D-02 MaxDP=8.48D-01 DE=-8.24D+00 OVMax= 0.00D+00 + + Cycle 10 Pass 1 IDiag 1: + E= 95.9561155079018 Delta-E= -75.621843335003 Rises=F Damp=F + DIIS: error= 9.40D-02 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= 95.9561155079018 IErMin=10 ErrMin= 9.40D-02 + ErrMax= 9.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D+00 BMatP= 1.38D+01 + IDIUse=3 WtCom= 6.05D-02 WtEn= 9.40D-01 + EnCoef did 1 forward-backward iterations + Coeff-Com: 0.365D-01 0.399D-01 0.106D-01 0.139D-01 0.248D+00 0.840D-02 + Coeff-Com: 0.145D-01 0.603D-01 0.185D-01 0.549D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.214D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.251D-01 0.760D+00 + Coeff: 0.221D-02 0.242D-02 0.639D-03 0.843D-03 0.216D+00 0.508D-03 + Coeff: 0.875D-03 0.365D-02 0.247D-01 0.748D+00 + RMSDP=1.74D-02 MaxDP=1.00D+00 DE=-7.56D+01 OVMax= 0.00D+00 + + Cycle 11 Pass 1 IDiag 1: + E= 276.271640354108 Delta-E= 180.315524846206 Rises=F Damp=F + DIIS: error= 3.31D-01 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= 95.9561155079018 IErMin=10 ErrMin= 9.40D-02 + ErrMax= 3.31D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D+01 BMatP= 3.18D+00 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + EnCoef did 12 forward-backward iterations + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.132D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.808D+00 0.603D-01 + Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.132D+00 0.000D+00 + Coeff: 0.000D+00 0.000D+00 0.000D+00 0.808D+00 0.603D-01 + RMSDP=1.33D-02 MaxDP=1.00D+00 DE= 1.80D+02 OVMax= 0.00D+00 + + Cycle 12 Pass 1 IDiag 1: + E= 101.035423766750 Delta-E= -175.236216587358 Rises=F Damp=F + DIIS: error= 1.48D-01 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=10 EnMin= 95.9561155079018 IErMin=10 ErrMin= 9.40D-02 + ErrMax= 1.48D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D+00 BMatP= 3.18D+00 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.597D+00 0.000D+00 0.403D+00 + Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff: 0.000D+00 0.000D+00 0.000D+00 0.597D+00 0.000D+00 0.403D+00 + RMSDP=8.82D-03 MaxDP=6.65D-01 DE=-1.75D+02 OVMax= 0.00D+00 + + Cycle 13 Pass 1 IDiag 1: + E= 90.3189584249312 Delta-E= -10.716465341819 Rises=F Damp=F + DIIS: error= 5.80D-02 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= 90.3189584249312 IErMin=13 ErrMin= 5.80D-02 + ErrMax= 5.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-01 BMatP= 3.18D+00 + IDIUse=3 WtCom= 4.20D-01 WtEn= 5.80D-01 + Coeff-Com: 0.322D-02 0.695D-02-0.183D-03 0.659D-02 0.311D-01 0.317D-02 + Coeff-Com: 0.754D-02 0.156D-01-0.517D-03 0.243D+00-0.309D-02 0.109D+00 + Coeff-Com: 0.578D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.757D-01 0.000D+00 0.000D+00 + Coeff-En: 0.924D+00 + Coeff: 0.135D-02 0.292D-02-0.770D-04 0.277D-02 0.130D-01 0.133D-02 + Coeff: 0.317D-02 0.654D-02-0.217D-03 0.146D+00-0.130D-02 0.458D-01 + Coeff: 0.779D+00 + RMSDP=7.54D-03 MaxDP=9.42D-01 DE=-1.07D+01 OVMax= 0.00D+00 + + Cycle 14 Pass 1 IDiag 1: + E= 91.5963211511762 Delta-E= 1.277362726245 Rises=F Damp=F + DIIS: error= 9.90D-02 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=13 EnMin= 90.3189584249312 IErMin=13 ErrMin= 5.80D-02 + ErrMax= 9.90D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D+00 BMatP= 7.46D-01 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.651D+00 0.349D+00 + Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff: 0.651D+00 0.349D+00 + RMSDP=5.07D-03 MaxDP=7.45D-01 DE= 1.28D+00 OVMax= 0.00D+00 + + Cycle 15 Pass 1 IDiag 1: + E= 89.3764532065352 Delta-E= -2.219867944641 Rises=F Damp=F + DIIS: error= 2.55D-02 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= 89.3764532065352 IErMin=15 ErrMin= 2.55D-02 + ErrMax= 2.55D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-01 BMatP= 7.46D-01 + IDIUse=3 WtCom= 7.45D-01 WtEn= 2.55D-01 + Coeff-Com: -0.258D-02 0.204D-02 0.269D-04 0.200D-02 0.447D-02 0.292D-03 + Coeff-Com: 0.102D-03 0.211D-02 0.109D-02 0.165D-01-0.372D-03 0.335D-01 + Coeff-Com: 0.168D+00-0.107D-01 0.783D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.192D-02 0.152D-02 0.200D-04 0.149D-02 0.333D-02 0.218D-03 + Coeff: 0.762D-04 0.157D-02 0.808D-03 0.123D-01-0.277D-03 0.250D-01 + Coeff: 0.125D+00-0.798D-02 0.839D+00 + RMSDP=1.68D-03 MaxDP=3.13D-01 DE=-2.22D+00 OVMax= 0.00D+00 + + Cycle 16 Pass 1 IDiag 1: + E= 89.2297503267027 Delta-E= -0.146702879832 Rises=F Damp=F + DIIS: error= 1.24D-02 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= 89.2297503267027 IErMin=16 ErrMin= 1.24D-02 + ErrMax= 1.24D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-02 BMatP= 1.06D-01 + IDIUse=3 WtCom= 8.76D-01 WtEn= 1.24D-01 + Coeff-Com: -0.273D-02-0.441D-02 0.484D-03 0.692D-03-0.294D-02 0.933D-03 + Coeff-Com: -0.596D-03 0.851D-03 0.145D-02 0.705D-02 0.680D-03 0.573D-02 + Coeff-Com: 0.250D-01-0.523D-02-0.244D-01 0.997D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.239D-02-0.386D-02 0.423D-03 0.606D-03-0.257D-02 0.817D-03 + Coeff: -0.522D-03 0.745D-03 0.127D-02 0.618D-02 0.596D-03 0.501D-02 + Coeff: 0.219D-01-0.458D-02-0.213D-01 0.998D+00 + RMSDP=9.26D-04 MaxDP=1.38D-01 DE=-1.47D-01 OVMax= 0.00D+00 + + Cycle 17 Pass 1 IDiag 3: + E= 89.1864243718801 Delta-E= -0.043325954823 Rises=F Damp=F + DIIS: error= 1.19D-02 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= 89.1864243718801 IErMin=17 ErrMin= 1.19D-02 + ErrMax= 1.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-02 BMatP= 2.03D-02 + IDIUse=3 WtCom= 8.81D-01 WtEn= 1.19D-01 + Coeff-Com: -0.568D-03-0.133D-02 0.669D-03 0.392D-03-0.817D-03 0.240D-03 + Coeff-Com: -0.108D-02 0.140D-02 0.306D-03 0.502D-02 0.378D-03 0.448D-02 + Coeff-Com: 0.221D-01-0.271D-02-0.101D+00-0.194D+00 0.127D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.501D-03-0.117D-02 0.590D-03 0.345D-03-0.720D-03 0.212D-03 + Coeff: -0.953D-03 0.124D-02 0.269D-03 0.442D-02 0.333D-03 0.395D-02 + Coeff: 0.195D-01-0.239D-02-0.889D-01-0.171D+00 0.123D+01 + Gap= 0.148 Goal= None Shift= 0.000 + Gap= 0.160 Goal= None Shift= 0.000 + RMSDP=8.63D-04 MaxDP=8.58D-02 DE=-4.33D-02 OVMax= 2.00D-01 + + Cycle 18 Pass 1 IDiag 3: + E= 89.1614690948745 Delta-E= -0.024955277006 Rises=F Damp=F + DIIS: error= 4.66D-03 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= 89.1614690948745 IErMin=18 ErrMin= 4.66D-03 + ErrMax= 4.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-03 BMatP= 1.06D-02 + IDIUse=3 WtCom= 9.53D-01 WtEn= 4.66D-02 + Coeff-Com: -0.101D-02-0.109D-02 0.405D-03 0.356D-03 0.586D-04 0.254D-03 + Coeff-Com: -0.680D-03 0.581D-03 0.331D-03-0.169D-02 0.199D-03 0.295D-02 + Coeff-Com: 0.880D-02-0.412D-02-0.855D-02 0.110D+00-0.489D+00 0.138D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.966D-03-0.104D-02 0.386D-03 0.339D-03 0.559D-04 0.242D-03 + Coeff: -0.648D-03 0.554D-03 0.316D-03-0.161D-02 0.190D-03 0.281D-02 + Coeff: 0.839D-02-0.392D-02-0.815D-02 0.104D+00-0.466D+00 0.136D+01 + Gap= 0.185 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.19D-04 MaxDP=3.40D-02 DE=-2.50D-02 OVMax= 8.40D-02 + + Cycle 19 Pass 1 IDiag 3: + E= 89.1543234323026 Delta-E= -0.007145662572 Rises=F Damp=F + DIIS: error= 1.99D-03 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= 89.1543234323026 IErMin=19 ErrMin= 1.99D-03 + ErrMax= 1.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-03 BMatP= 4.09D-03 + IDIUse=3 WtCom= 9.80D-01 WtEn= 1.99D-02 + Coeff-Com: -0.315D-03-0.359D-03 0.204D-03 0.165D-03-0.404D-03 0.819D-04 + Coeff-Com: -0.439D-03 0.445D-03 0.113D-04-0.543D-03 0.130D-03 0.103D-02 + Coeff-Com: 0.252D-02-0.314D-02-0.559D-02 0.101D-01 0.113D+00-0.606D+00 + Coeff-Com: 0.149D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.309D-03-0.351D-03 0.200D-03 0.162D-03-0.396D-03 0.803D-04 + Coeff: -0.430D-03 0.436D-03 0.111D-04-0.532D-03 0.128D-03 0.101D-02 + Coeff: 0.247D-02-0.308D-02-0.548D-02 0.993D-02 0.111D+00-0.594D+00 + Coeff: 0.148D+01 + Gap= 0.191 Goal= None Shift= 0.000 + Gap= 0.170 Goal= None Shift= 0.000 + RMSDP=2.63D-04 MaxDP=2.18D-02 DE=-7.15D-03 OVMax= 3.43D-02 + + Cycle 20 Pass 1 IDiag 3: + E= 89.1510785552282 Delta-E= -0.003244877074 Rises=F Damp=F + DIIS: error= 1.93D-03 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= 89.1510785552282 IErMin=20 ErrMin= 1.93D-03 + ErrMax= 1.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-04 BMatP= 1.46D-03 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02 + Coeff-Com: -0.913D-04-0.320D-03 0.134D-03 0.103D-03-0.434D-04 0.332D-04 + Coeff-Com: -0.219D-03 0.156D-03 0.857D-04-0.295D-03 0.610D-04 0.547D-03 + Coeff-Com: -0.903D-03-0.696D-03-0.174D-02-0.125D-01 0.377D-01-0.985D-01 + Coeff-Com: -0.281D+00 0.136D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.895D-04-0.314D-03 0.131D-03 0.101D-03-0.426D-04 0.325D-04 + Coeff: -0.215D-03 0.153D-03 0.841D-04-0.289D-03 0.598D-04 0.536D-03 + Coeff: -0.885D-03-0.683D-03-0.171D-02-0.123D-01 0.370D-01-0.966D-01 + Coeff: -0.275D+00 0.135D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.174 Goal= None Shift= 0.000 + RMSDP=2.62D-04 MaxDP=2.78D-02 DE=-3.24D-03 OVMax= 4.30D-02 + + Cycle 21 Pass 1 IDiag 3: + E= 89.1485127163778 Delta-E= -0.002565838850 Rises=F Damp=F + DIIS: error= 2.22D-03 at cycle 21 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= 89.1485127163778 IErMin=19 ErrMin= 1.93D-03 + ErrMax= 2.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-04 BMatP= 6.44D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02 + Coeff-Com: -0.154D-03-0.273D-03 0.102D-03-0.615D-05 0.316D-04-0.206D-03 + Coeff-Com: 0.157D-03 0.589D-04-0.214D-03 0.474D-04 0.496D-03-0.894D-03 + Coeff-Com: -0.691D-03-0.140D-02 0.183D-02 0.205D-01-0.551D-01-0.179D+00 + Coeff-Com: 0.719D+00 0.496D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.151D-03-0.267D-03 0.996D-04-0.603D-05 0.310D-04-0.202D-03 + Coeff: 0.154D-03 0.577D-04-0.210D-03 0.465D-04 0.486D-03-0.876D-03 + Coeff: -0.677D-03-0.137D-02 0.180D-02 0.201D-01-0.540D-01-0.176D+00 + Coeff: 0.705D+00 0.506D+00 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.175 Goal= None Shift= 0.000 + RMSDP=1.11D-04 MaxDP=1.34D-02 DE=-2.57D-03 OVMax= 1.94D-02 + + Cycle 22 Pass 1 IDiag 3: + E= 89.1473792272564 Delta-E= -0.001133489121 Rises=F Damp=F + DIIS: error= 2.43D-03 at cycle 22 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= 89.1473792272564 IErMin=18 ErrMin= 1.93D-03 + ErrMax= 2.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-04 BMatP= 5.44D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02 + Coeff-Com: -0.141D-03-0.265D-03 0.960D-04-0.195D-04-0.183D-03 0.151D-03 + Coeff-Com: 0.522D-04-0.146D-03 0.446D-04 0.471D-03-0.707D-03-0.711D-03 + Coeff-Com: -0.392D-03 0.290D-02 0.963D-02-0.481D-01-0.139D+00 0.703D+00 + Coeff-Com: 0.274D-02 0.471D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.138D-03-0.260D-03 0.941D-04-0.191D-04-0.179D-03 0.148D-03 + Coeff: 0.512D-04-0.143D-03 0.438D-04 0.462D-03-0.694D-03-0.697D-03 + Coeff: -0.385D-03 0.284D-02 0.944D-02-0.471D-01-0.136D+00 0.689D+00 + Coeff: 0.269D-02 0.481D+00 + Gap= 0.197 Goal= None Shift= 0.000 + Gap= 0.176 Goal= None Shift= 0.000 + RMSDP=5.23D-05 MaxDP=6.42D-03 DE=-1.13D-03 OVMax= 9.04D-03 + + Cycle 23 Pass 1 IDiag 3: + E= 89.1468497877440 Delta-E= -0.000529439512 Rises=F Damp=F + DIIS: error= 2.53D-03 at cycle 23 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= 89.1468497877440 IErMin=17 ErrMin= 1.93D-03 + ErrMax= 2.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-04 BMatP= 5.42D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02 + Coeff-Com: -0.141D-03 0.449D-04-0.205D-04-0.208D-03 0.203D-03 0.369D-04 + Coeff-Com: -0.927D-04 0.447D-04 0.432D-03-0.671D-03-0.873D-03 0.726D-03 + Coeff-Com: -0.171D-02 0.140D-01-0.534D-01-0.130D+00 0.687D+00 0.745D-02 + Coeff-Com: 0.422D+00 0.547D-01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.138D-03 0.440D-04-0.201D-04-0.204D-03 0.200D-03 0.362D-04 + Coeff: -0.909D-04 0.438D-04 0.424D-03-0.658D-03-0.856D-03 0.712D-03 + Coeff: -0.168D-02 0.137D-01-0.524D-01-0.127D+00 0.674D+00 0.731D-02 + Coeff: 0.414D+00 0.730D-01 + Gap= 0.198 Goal= None Shift= 0.000 + Gap= 0.176 Goal= None Shift= 0.000 + RMSDP=1.24D-05 MaxDP=1.21D-03 DE=-5.29D-04 OVMax= 1.62D-03 + + Cycle 24 Pass 1 IDiag 3: + E= 89.1467548725059 Delta-E= -0.000094915238 Rises=F Damp=F + DIIS: error= 2.55D-03 at cycle 24 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= 89.1467548725059 IErMin=16 ErrMin= 1.93D-03 + ErrMax= 2.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-04 BMatP= 5.42D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02 + Coeff-Com: -0.142D-03-0.790D-04-0.170D-03 0.147D-03 0.657D-04-0.211D-03 + Coeff-Com: 0.374D-04 0.476D-03-0.936D-03-0.471D-03-0.241D-02 0.447D-02 + Coeff-Com: 0.126D-01-0.527D-01-0.123D+00 0.680D+00 0.539D-01 0.354D+00 + Coeff-Com: -0.985D+00 0.106D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.139D-03-0.774D-04-0.166D-03 0.144D-03 0.644D-04-0.207D-03 + Coeff: 0.367D-04 0.467D-03-0.918D-03-0.461D-03-0.236D-02 0.438D-02 + Coeff: 0.124D-01-0.517D-01-0.121D+00 0.667D+00 0.529D-01 0.347D+00 + Coeff: -0.966D+00 0.106D+01 + Gap= 0.197 Goal= None Shift= 0.000 + Gap= 0.176 Goal= None Shift= 0.000 + RMSDP=5.52D-06 MaxDP=6.25D-04 DE=-9.49D-05 OVMax= 7.78D-04 + + Cycle 25 Pass 1 IDiag 3: + E= 89.1467260197123 Delta-E= -0.000028852794 Rises=F Damp=F + DIIS: error= 2.54D-03 at cycle 25 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= 89.1467260197123 IErMin=15 ErrMin= 1.93D-03 + ErrMax= 2.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-04 BMatP= 5.42D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02 + Coeff-Com: -0.154D-03-0.146D-03-0.183D-03 0.187D-03 0.690D-04-0.266D-03 + Coeff-Com: 0.374D-03-0.790D-03-0.582D-03-0.371D-02 0.101D-01 0.206D-02 + Coeff-Com: -0.239D-01-0.157D+00 0.706D+00-0.146D-02 0.346D+00-0.120D+01 + Coeff-Com: 0.517D+01-0.385D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.151D-03-0.143D-03-0.179D-03 0.183D-03 0.677D-04-0.261D-03 + Coeff: 0.367D-03-0.774D-03-0.571D-03-0.364D-02 0.990D-02 0.202D-02 + Coeff: -0.235D-01-0.154D+00 0.693D+00-0.143D-02 0.339D+00-0.118D+01 + Coeff: 0.507D+01-0.376D+01 + Gap= 0.197 Goal= None Shift= 0.000 + Gap= 0.176 Goal= None Shift= 0.000 + RMSDP=1.14D-05 MaxDP=1.11D-03 DE=-2.89D-05 OVMax= 1.73D-03 + + Cycle 26 Pass 1 IDiag 3: + E= 89.1467917305517 Delta-E= 0.000065710839 Rises=F Damp=F + DIIS: error= 2.51D-03 at cycle 26 NSaved= 20. + NSaved=20 IEnMin=19 EnMin= 89.1467260197123 IErMin=14 ErrMin= 1.93D-03 + ErrMax= 2.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-04 BMatP= 5.42D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02 + Large coefficients: NSaved= 20 BigCof= 10.20 CofMax= 10.00 Det=-2.23D-07 + Inversion failed. Reducing to 19 matrices. + Large coefficients: NSaved= 19 BigCof= 10.06 CofMax= 10.00 Det=-2.24D-07 + Inversion failed. Reducing to 18 matrices. + Large coefficients: NSaved= 18 BigCof= 10.07 CofMax= 10.00 Det=-2.24D-07 + Inversion failed. Reducing to 17 matrices. + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.273D-03-0.945D-04 0.288D-03-0.152D-02 0.196D-03-0.322D-02 + Coeff-Com: 0.124D-01 0.269D-02-0.564D-01-0.142D+00 0.891D+00-0.109D+00 + Coeff-Com: 0.192D+00-0.177D+01 0.136D+01-0.937D+01 0.999D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.273D-03-0.945D-04 0.288D-03-0.152D-02 0.196D-03-0.322D-02 + Coeff: 0.124D-01 0.269D-02-0.564D-01-0.142D+00 0.891D+00-0.109D+00 + Coeff: 0.192D+00-0.177D+01 0.136D+01-0.937D+01 0.999D+01 + Gap= 0.195 Goal= None Shift= 0.000 + Gap= 0.175 Goal= None Shift= 0.000 + RMSDP=1.26D-04 MaxDP=1.52D-02 DE= 6.57D-05 OVMax= 2.31D-02 + + Cycle 27 Pass 1 IDiag 3: + E= 89.1478672678450 Delta-E= 0.001075537293 Rises=F Damp=F + DIIS: error= 2.24D-03 at cycle 27 NSaved= 18. + NSaved=18 IEnMin=16 EnMin= 89.1467260197123 IErMin=11 ErrMin= 1.93D-03 + ErrMax= 2.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-04 BMatP= 5.42D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.303D-03-0.447D-03-0.315D-04-0.382D-02 0.118D-02-0.127D-03 + Coeff-Com: 0.807D-02 0.516D-02-0.516D-01 0.582D-01 0.212D+00 0.469D-01 + Coeff-Com: 0.842D-01-0.286D+00-0.294D+01-0.997D+00 0.882D+00 0.399D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.303D-03-0.447D-03-0.315D-04-0.382D-02 0.118D-02-0.127D-03 + Coeff: 0.807D-02 0.516D-02-0.516D-01 0.582D-01 0.212D+00 0.469D-01 + Coeff: 0.842D-01-0.286D+00-0.294D+01-0.997D+00 0.882D+00 0.399D+01 + Gap= 0.193 Goal= None Shift= 0.000 + Gap= 0.177 Goal= None Shift= 0.000 + RMSDP=3.90D-04 MaxDP=4.42D-02 DE= 1.08D-03 OVMax= 7.39D-02 + + Cycle 28 Pass 1 IDiag 3: + E= 89.1502988018965 Delta-E= 0.002431534052 Rises=F Damp=F + DIIS: error= 1.36D-03 at cycle 28 NSaved= 19. + NSaved=19 IEnMin=16 EnMin= 89.1467260197123 IErMin=19 ErrMin= 1.36D-03 + ErrMax= 1.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-04 BMatP= 4.49D-04 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.256D-05-0.131D-03 0.664D-04-0.256D-02 0.558D-03 0.271D-02 + Coeff-Com: 0.634D-02-0.344D-01 0.806D-01-0.113D+00 0.128D+00-0.749D-01 + Coeff-Com: 0.222D-01-0.439D+00 0.496D+01 0.411D+00-0.416D+01-0.168D+01 + Coeff-Com: 0.190D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.256D-05-0.131D-03 0.664D-04-0.256D-02 0.558D-03 0.271D-02 + Coeff: 0.634D-02-0.344D-01 0.806D-01-0.113D+00 0.128D+00-0.749D-01 + Coeff: 0.222D-01-0.439D+00 0.496D+01 0.411D+00-0.416D+01-0.168D+01 + Coeff: 0.190D+01 + Gap= 0.195 Goal= None Shift= 0.000 + Gap= 0.178 Goal= None Shift= 0.000 + RMSDP=1.92D-04 MaxDP=2.04D-02 DE= 2.43D-03 OVMax= 3.65D-02 + + Cycle 29 Pass 1 IDiag 3: + E= 89.1506812046910 Delta-E= 0.000382402794 Rises=F Damp=F + DIIS: error= 7.57D-04 at cycle 29 NSaved= 20. + NSaved=20 IEnMin=16 EnMin= 89.1467260197123 IErMin=20 ErrMin= 7.57D-04 + ErrMax= 7.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-05 BMatP= 2.12D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.57D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.440D-04-0.249D-04 0.113D-04-0.601D-03-0.168D-03 0.293D-02 + Coeff-Com: -0.954D-02 0.923D-02-0.750D-03-0.245D-01 0.379D-01-0.117D+00 + Coeff-Com: 0.122D-01 0.521D-01-0.917D+00-0.374D+00 0.142D+01-0.169D+00 + Coeff-Com: -0.695D+00 0.177D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.440D-04-0.249D-04 0.113D-04-0.601D-03-0.168D-03 0.293D-02 + Coeff: -0.954D-02 0.923D-02-0.750D-03-0.245D-01 0.379D-01-0.117D+00 + Coeff: 0.122D-01 0.521D-01-0.917D+00-0.374D+00 0.142D+01-0.169D+00 + Coeff: -0.695D+00 0.177D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=1.63D-04 MaxDP=1.52D-02 DE= 3.82D-04 OVMax= 3.07D-02 + + Cycle 30 Pass 1 IDiag 3: + E= 89.1506480882481 Delta-E= -0.000033116443 Rises=F Damp=F + DIIS: error= 4.26D-04 at cycle 30 NSaved= 20. + NSaved=20 IEnMin=15 EnMin= 89.1467260197123 IErMin=20 ErrMin= 4.26D-04 + ErrMax= 4.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-05 BMatP= 9.26D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.26D-03 + Coeff-Com: -0.125D-04 0.131D-04 0.810D-04-0.830D-04 0.143D-02-0.509D-02 + Coeff-Com: 0.481D-04 0.144D-01-0.229D-01 0.633D-01-0.152D+00-0.190D-01 + Coeff-Com: 0.598D-01-0.443D+00 0.126D+01-0.945D+00 0.271D+00-0.826D-01 + Coeff-Com: -0.496D+00 0.149D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.125D-04 0.131D-04 0.806D-04-0.827D-04 0.143D-02-0.507D-02 + Coeff: 0.479D-04 0.144D-01-0.228D-01 0.630D-01-0.151D+00-0.189D-01 + Coeff: 0.595D-01-0.442D+00 0.126D+01-0.941D+00 0.269D+00-0.822D-01 + Coeff: -0.494D+00 0.149D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.178 Goal= None Shift= 0.000 + RMSDP=8.39D-05 MaxDP=6.47D-03 DE=-3.31D-05 OVMax= 1.24D-02 + + Cycle 31 Pass 1 IDiag 3: + E= 89.1505004888440 Delta-E= -0.000147599404 Rises=F Damp=F + DIIS: error= 3.29D-04 at cycle 31 NSaved= 20. + NSaved=20 IEnMin=14 EnMin= 89.1467260197123 IErMin=20 ErrMin= 3.29D-04 + ErrMax= 3.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-05 BMatP= 4.21D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Coeff-Com: -0.108D-04 0.136D-03-0.277D-04 0.534D-03-0.332D-02 0.433D-02 + Coeff-Com: -0.256D-02 0.748D-02 0.137D-01-0.855D-01-0.678D-01 0.961D-01 + Coeff-Com: -0.106D+00 0.744D-01-0.378D-01 0.119D+00 0.178D-01-0.138D+00 + Coeff-Com: -0.245D+00 0.135D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.107D-04 0.136D-03-0.276D-04 0.532D-03-0.331D-02 0.431D-02 + Coeff: -0.255D-02 0.745D-02 0.136D-01-0.853D-01-0.676D-01 0.958D-01 + Coeff: -0.106D+00 0.742D-01-0.377D-01 0.118D+00 0.178D-01-0.138D+00 + Coeff: -0.244D+00 0.135D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=6.84D-05 MaxDP=5.63D-03 DE=-1.48D-04 OVMax= 9.73D-03 + + Cycle 32 Pass 1 IDiag 3: + E= 89.1503830634038 Delta-E= -0.000117425440 Rises=F Damp=F + DIIS: error= 3.44D-04 at cycle 32 NSaved= 20. + NSaved=20 IEnMin=13 EnMin= 89.1467260197123 IErMin=19 ErrMin= 3.29D-04 + ErrMax= 3.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-05 BMatP= 2.33D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Coeff-Com: -0.248D-04 0.530D-04 0.195D-03-0.816D-03 0.524D-03-0.151D-03 + Coeff-Com: 0.293D-02 0.238D-01-0.749D-01-0.675D-01 0.811D-01 0.148D-01 + Coeff-Com: 0.906D-01-0.111D+00 0.412D-01 0.127D-01-0.739D-02-0.181D+00 + Coeff-Com: -0.103D-01 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.247D-04 0.528D-04 0.194D-03-0.813D-03 0.522D-03-0.151D-03 + Coeff: 0.292D-02 0.237D-01-0.746D-01-0.673D-01 0.808D-01 0.148D-01 + Coeff: 0.903D-01-0.110D+00 0.411D-01 0.127D-01-0.736D-02-0.180D+00 + Coeff: -0.103D-01 0.118D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=5.54D-05 MaxDP=4.63D-03 DE=-1.17D-04 OVMax= 8.53D-03 + + Cycle 33 Pass 1 IDiag 3: + E= 89.1502856289762 Delta-E= -0.000097434428 Rises=F Damp=F + DIIS: error= 3.48D-04 at cycle 33 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1467260197123 IErMin=18 ErrMin= 3.29D-04 + ErrMax= 3.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 1.87D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Coeff-Com: -0.112D-03 0.357D-03-0.103D-02 0.632D-03 0.763D-04 0.268D-02 + Coeff-Com: 0.226D-01-0.762D-01-0.670D-01 0.767D-01 0.693D-01 0.467D-01 + Coeff-Com: -0.101D+00 0.216D-01 0.737D-02 0.320D-02-0.121D+00 0.610D-01 + Coeff-Com: 0.204D+00 0.850D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.112D-03 0.356D-03-0.103D-02 0.630D-03 0.760D-04 0.267D-02 + Coeff: 0.225D-01-0.759D-01-0.668D-01 0.765D-01 0.691D-01 0.465D-01 + Coeff: -0.101D+00 0.215D-01 0.735D-02 0.319D-02-0.121D+00 0.608D-01 + Coeff: 0.204D+00 0.850D+00 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=3.51D-05 MaxDP=2.86D-03 DE=-9.74D-05 OVMax= 5.69D-03 + + Cycle 34 Pass 1 IDiag 3: + E= 89.1502227712899 Delta-E= -0.000062857686 Rises=F Damp=F + DIIS: error= 3.48D-04 at cycle 34 NSaved= 20. + NSaved=20 IEnMin=11 EnMin= 89.1467260197123 IErMin=17 ErrMin= 3.29D-04 + ErrMax= 3.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-05 BMatP= 1.78D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Coeff-Com: 0.465D-03-0.793D-03-0.269D-03 0.127D-02 0.977D-03 0.225D-01 + Coeff-Com: -0.565D-01-0.609D-01 0.465D-01 0.123D+00-0.312D-02-0.878D-01 + Coeff-Com: 0.925D-02-0.957D-03 0.106D-01-0.683D-01 0.154D-01 0.140D+00 + Coeff-Com: 0.693D-02 0.902D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.464D-03-0.791D-03-0.269D-03 0.127D-02 0.974D-03 0.224D-01 + Coeff: -0.563D-01-0.607D-01 0.463D-01 0.122D+00-0.311D-02-0.875D-01 + Coeff: 0.922D-02-0.954D-03 0.106D-01-0.681D-01 0.154D-01 0.140D+00 + Coeff: 0.691D-02 0.902D+00 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=3.15D-05 MaxDP=2.61D-03 DE=-6.29D-05 OVMax= 5.08D-03 + + Cycle 35 Pass 1 IDiag 3: + E= 89.1501671025662 Delta-E= -0.000055668724 Rises=F Damp=F + DIIS: error= 3.50D-04 at cycle 35 NSaved= 20. + NSaved=20 IEnMin=10 EnMin= 89.1467260197123 IErMin=16 ErrMin= 3.29D-04 + ErrMax= 3.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 1.67D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Coeff-Com: -0.776D-03 0.634D-03 0.112D-02 0.464D-03 0.214D-01-0.514D-01 + Coeff-Com: -0.595D-01 0.303D-01 0.157D+00-0.159D-01-0.969D-01 0.990D-02 + Coeff-Com: -0.148D-02 0.673D-02-0.635D-01 0.212D-01 0.204D+00-0.979D-01 + Coeff-Com: 0.336D+00 0.599D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.773D-03 0.632D-03 0.111D-02 0.462D-03 0.214D-01-0.512D-01 + Coeff: -0.593D-01 0.302D-01 0.156D+00-0.159D-01-0.966D-01 0.986D-02 + Coeff: -0.147D-02 0.671D-02-0.632D-01 0.211D-01 0.204D+00-0.976D-01 + Coeff: 0.335D+00 0.600D+00 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=1.61D-05 MaxDP=1.27D-03 DE=-5.57D-05 OVMax= 2.61D-03 + + Cycle 36 Pass 1 IDiag 3: + E= 89.1501381536609 Delta-E= -0.000028948905 Rises=F Damp=F + DIIS: error= 3.49D-04 at cycle 36 NSaved= 20. + NSaved=20 IEnMin= 9 EnMin= 89.1467260197123 IErMin=15 ErrMin= 3.29D-04 + ErrMax= 3.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-05 BMatP= 1.65D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Coeff-Com: -0.309D-03 0.139D-02-0.139D-02 0.193D-01-0.287D-01-0.311D-01 + Coeff-Com: -0.785D-02 0.192D+00-0.603D-01-0.883D-01 0.294D-02-0.387D-02 + Coeff-Com: 0.409D-02-0.272D-01-0.409D-02 0.168D+00-0.127D+00 0.176D+00 + Coeff-Com: -0.127D+00 0.943D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.308D-03 0.138D-02-0.138D-02 0.192D-01-0.286D-01-0.310D-01 + Coeff: -0.782D-02 0.191D+00-0.601D-01-0.881D-01 0.293D-02-0.386D-02 + Coeff: 0.408D-02-0.271D-01-0.408D-02 0.167D+00-0.127D+00 0.176D+00 + Coeff: -0.126D+00 0.943D+00 + Gap= 0.197 Goal= None Shift= 0.000 + Gap= 0.180 Goal= None Shift= 0.000 + RMSDP=2.32D-05 MaxDP=1.90D-03 DE=-2.89D-05 OVMax= 3.72D-03 + + Cycle 37 Pass 1 IDiag 3: + E= 89.1500972120439 Delta-E= -0.000040941617 Rises=F Damp=F + DIIS: error= 3.51D-04 at cycle 37 NSaved= 20. + NSaved=20 IEnMin= 8 EnMin= 89.1467260197123 IErMin=14 ErrMin= 3.29D-04 + ErrMax= 3.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-05 BMatP= 1.57D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Coeff-Com: 0.336D-03-0.185D-02 0.234D-01-0.276D-01-0.303D-01-0.210D-01 + Coeff-Com: 0.166D+00-0.484D-01-0.623D-01-0.815D-02 0.262D-02 0.493D-02 + Coeff-Com: -0.759D-02-0.355D-01 0.659D-01-0.256D-01-0.222D-02 0.909D-01 + Coeff-Com: 0.297D+01-0.205D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.335D-03-0.184D-02 0.234D-01-0.275D-01-0.302D-01-0.210D-01 + Coeff: 0.165D+00-0.482D-01-0.621D-01-0.812D-02 0.261D-02 0.491D-02 + Coeff: -0.757D-02-0.354D-01 0.657D-01-0.255D-01-0.221D-02 0.906D-01 + Coeff: 0.296D+01-0.204D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=3.64D-05 MaxDP=2.87D-03 DE=-4.09D-05 OVMax= 5.80D-03 + + Cycle 38 Pass 1 IDiag 3: + E= 89.1501609042507 Delta-E= 0.000063692207 Rises=F Damp=F + DIIS: error= 3.44D-04 at cycle 38 NSaved= 20. + NSaved=20 IEnMin= 7 EnMin= 89.1467260197123 IErMin=13 ErrMin= 3.29D-04 + ErrMax= 3.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 1.57D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.236D-02 0.248D-01-0.284D-01-0.330D-01-0.257D-01 0.140D+00 + Coeff-Com: 0.427D-01-0.138D+00 0.167D-01-0.140D-01 0.179D-01-0.846D-02 + Coeff-Com: -0.249D-01 0.576D-01-0.602D-02 0.874D-01 0.127D-01 0.123D+01 + Coeff-Com: -0.202D+01 0.167D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.236D-02 0.248D-01-0.284D-01-0.330D-01-0.257D-01 0.140D+00 + Coeff: 0.427D-01-0.138D+00 0.167D-01-0.140D-01 0.179D-01-0.846D-02 + Coeff: -0.249D-01 0.576D-01-0.602D-02 0.874D-01 0.127D-01 0.123D+01 + Coeff: -0.202D+01 0.167D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=2.81D-05 MaxDP=2.11D-03 DE= 6.37D-05 OVMax= 4.53D-03 + + Cycle 39 Pass 1 IDiag 3: + E= 89.1502092379587 Delta-E= 0.000048333708 Rises=F Damp=F + DIIS: error= 3.38D-04 at cycle 39 NSaved= 20. + NSaved=20 IEnMin= 6 EnMin= 89.1467260197123 IErMin=12 ErrMin= 3.29D-04 + ErrMax= 3.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 1.55D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.194D-01-0.323D-01-0.343D-01-0.140D-02 0.186D+00 0.115D-01 + Coeff-Com: -0.142D+00-0.847D-02-0.746D-02 0.442D-03-0.408D-02-0.940D-03 + Coeff-Com: 0.570D-01 0.120D-01 0.580D-01 0.514D-01-0.652D-01-0.287D+00 + Coeff-Com: -0.157D+01 0.276D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.194D-01-0.323D-01-0.343D-01-0.140D-02 0.186D+00 0.115D-01 + Coeff: -0.142D+00-0.847D-02-0.746D-02 0.442D-03-0.408D-02-0.940D-03 + Coeff: 0.570D-01 0.120D-01 0.580D-01 0.514D-01-0.652D-01-0.287D+00 + Coeff: -0.157D+01 0.276D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=3.61D-05 MaxDP=2.53D-03 DE= 4.83D-05 OVMax= 5.61D-03 + + Cycle 40 Pass 1 IDiag 3: + E= 89.1502679527384 Delta-E= 0.000058714780 Rises=F Damp=F + DIIS: error= 3.26D-04 at cycle 40 NSaved= 20. + NSaved=20 IEnMin= 5 EnMin= 89.1467260197123 IErMin=20 ErrMin= 3.26D-04 + ErrMax= 3.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 1.50D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.26D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.105D-01-0.337D-01 0.393D-04 0.911D-01 0.149D+00-0.205D+00 + Coeff-Com: -0.307D-02 0.108D-01-0.809D-02-0.121D-01-0.162D-02 0.102D+00 + Coeff-Com: -0.178D-01 0.105D+00 0.703D-02 0.789D+00-0.436D+00-0.106D+01 + Coeff-Com: -0.928D+00 0.246D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.105D-01-0.337D-01 0.393D-04 0.911D-01 0.149D+00-0.205D+00 + Coeff: -0.307D-02 0.108D-01-0.809D-02-0.121D-01-0.162D-02 0.102D+00 + Coeff: -0.178D-01 0.105D+00 0.703D-02 0.789D+00-0.436D+00-0.106D+01 + Coeff: -0.928D+00 0.246D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=5.16D-05 MaxDP=3.48D-03 DE= 5.87D-05 OVMax= 7.91D-03 + + Cycle 41 Pass 1 IDiag 3: + E= 89.1503479506719 Delta-E= 0.000079997933 Rises=F Damp=F + DIIS: error= 3.07D-04 at cycle 41 NSaved= 20. + NSaved=20 IEnMin= 5 EnMin= 89.1467260197123 IErMin=20 ErrMin= 3.07D-04 + ErrMax= 3.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 1.44D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.07D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.656D-02-0.361D-01-0.687D-02 0.659D-01 0.214D+00-0.249D+00 + Coeff-Com: 0.774D-02 0.314D-02-0.153D-01 0.325D-02 0.925D-01-0.120D-01 + Coeff-Com: 0.919D-01 0.945D-02 0.748D+00-0.301D+00-0.692D+00-0.695D+00 + Coeff-Com: 0.457D+00 0.132D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.656D-02-0.361D-01-0.687D-02 0.659D-01 0.214D+00-0.249D+00 + Coeff: 0.774D-02 0.314D-02-0.153D-01 0.325D-02 0.925D-01-0.120D-01 + Coeff: 0.919D-01 0.945D-02 0.748D+00-0.301D+00-0.692D+00-0.695D+00 + Coeff: 0.457D+00 0.132D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=2.72D-05 MaxDP=1.75D-03 DE= 8.00D-05 OVMax= 3.98D-03 + + Cycle 42 Pass 1 IDiag 3: + E= 89.1503845676789 Delta-E= 0.000036617007 Rises=F Damp=F + DIIS: error= 2.99D-04 at cycle 42 NSaved= 20. + NSaved=20 IEnMin= 5 EnMin= 89.1467260197123 IErMin=20 ErrMin= 2.99D-04 + ErrMax= 2.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 1.38D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.378D-03-0.339D-01 0.351D-02 0.445D-01 0.339D+00-0.368D+00 + Coeff-Com: -0.150D-02 0.955D-02-0.113D-01 0.645D-01 0.828D-03 0.961D-01 + Coeff-Com: -0.279D-01 0.691D+00-0.961D+00-0.198D+00-0.723D-01-0.159D+00 + Coeff-Com: -0.210D+00 0.179D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.378D-03-0.339D-01 0.351D-02 0.445D-01 0.339D+00-0.368D+00 + Coeff: -0.150D-02 0.955D-02-0.113D-01 0.645D-01 0.828D-03 0.961D-01 + Coeff: -0.279D-01 0.691D+00-0.961D+00-0.198D+00-0.723D-01-0.159D+00 + Coeff: -0.210D+00 0.179D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=8.19D-05 MaxDP=5.43D-03 DE= 3.66D-05 OVMax= 1.26D-02 + + Cycle 43 Pass 1 IDiag 3: + E= 89.1504998049413 Delta-E= 0.000115237262 Rises=F Damp=F + DIIS: error= 2.69D-04 at cycle 43 NSaved= 20. + NSaved=20 IEnMin= 5 EnMin= 89.1467260197123 IErMin=20 ErrMin= 2.69D-04 + ErrMax= 2.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 1.32D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.114D-02-0.340D-01 0.483D-02 0.235D-01 0.350D+00-0.365D+00 + Coeff-Com: 0.499D-02 0.666D-02 0.483D-01 0.324D-02 0.989D-01-0.333D-01 + Coeff-Com: 0.707D+00-0.711D+00-0.346D+00 0.686D-02-0.143D+00-0.350D+00 + Coeff-Com: 0.140D+01 0.326D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.114D-02-0.340D-01 0.483D-02 0.235D-01 0.350D+00-0.365D+00 + Coeff: 0.499D-02 0.666D-02 0.483D-01 0.324D-02 0.989D-01-0.333D-01 + Coeff: 0.707D+00-0.711D+00-0.346D+00 0.686D-02-0.143D+00-0.350D+00 + Coeff: 0.140D+01 0.326D+00 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=1.04D-05 MaxDP=7.12D-04 DE= 1.15D-04 OVMax= 1.55D-03 + + Cycle 44 Pass 1 IDiag 3: + E= 89.1504867943077 Delta-E= -0.000013010634 Rises=F Damp=F + DIIS: error= 2.79D-04 at cycle 44 NSaved= 20. + NSaved=20 IEnMin= 5 EnMin= 89.1467260197123 IErMin=19 ErrMin= 2.69D-04 + ErrMax= 2.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 1.32D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03 + Coeff-Com: 0.169D-01-0.223D-02-0.149D-01 0.117D+00 0.191D+00-0.338D+00 + Coeff-Com: 0.256D-01 0.526D-03 0.631D-01 0.123D-01-0.170D-01-0.716D-01 + Coeff-Com: 0.480D+00-0.102D+01 0.945D-01-0.521D-02 0.377D+00-0.173D+00 + Coeff-Com: -0.183D+00 0.145D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.168D-01-0.222D-02-0.148D-01 0.116D+00 0.191D+00-0.337D+00 + Coeff: 0.255D-01 0.524D-03 0.629D-01 0.123D-01-0.169D-01-0.714D-01 + Coeff: 0.479D+00-0.102D+01 0.942D-01-0.519D-02 0.376D+00-0.172D+00 + Coeff: -0.183D+00 0.145D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=7.38D-05 MaxDP=4.94D-03 DE=-1.30D-05 OVMax= 1.14D-02 + + Cycle 45 Pass 1 IDiag 3: + E= 89.1505790282863 Delta-E= 0.000092233979 Rises=F Damp=F + DIIS: error= 2.54D-04 at cycle 45 NSaved= 20. + NSaved=20 IEnMin= 5 EnMin= 89.1467260197123 IErMin=20 ErrMin= 2.54D-04 + ErrMax= 2.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 1.18D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.162D-01-0.507D-02-0.109D-01 0.888D-01 0.224D+00-0.343D+00 + Coeff-Com: 0.263D-01-0.103D-03 0.542D-01 0.172D-01-0.780D-02-0.699D-01 + Coeff-Com: 0.554D+00-0.777D+00-0.919D-01 0.674D-01 0.290D+00-0.357D+00 + Coeff-Com: 0.114D+01 0.188D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.162D-01-0.507D-02-0.109D-01 0.888D-01 0.224D+00-0.343D+00 + Coeff: 0.263D-01-0.103D-03 0.542D-01 0.172D-01-0.780D-02-0.699D-01 + Coeff: 0.554D+00-0.777D+00-0.919D-01 0.674D-01 0.290D+00-0.357D+00 + Coeff: 0.114D+01 0.188D+00 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=1.12D-05 MaxDP=8.51D-04 DE= 9.22D-05 OVMax= 1.67D-03 + + Cycle 46 Pass 1 IDiag 1: + E= 89.1505638913468 Delta-E= -0.000015136940 Rises=F Damp=F + DIIS: error= 2.63D-04 at cycle 46 NSaved= 20. + NSaved=20 IEnMin= 5 EnMin= 89.1467260197123 IErMin=19 ErrMin= 2.54D-04 + ErrMax= 2.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 1.20D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 + Coeff-Com: 0.968D-02-0.117D-01-0.372D-02 0.104D+00 0.199D+00-0.328D+00 + Coeff-Com: 0.316D-01-0.520D-02 0.452D-01-0.572D-02 0.914D-02-0.348D-01 + Coeff-Com: 0.362D+00-0.697D+00 0.108D-01 0.338D-01 0.429D+00-0.142D+00 + Coeff-Com: -0.102D+00 0.110D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.966D-02-0.117D-01-0.371D-02 0.104D+00 0.198D+00-0.327D+00 + Coeff: 0.315D-01-0.519D-02 0.451D-01-0.571D-02 0.911D-02-0.347D-01 + Coeff: 0.361D+00-0.695D+00 0.108D-01 0.337D-01 0.428D+00-0.142D+00 + Coeff: -0.102D+00 0.110D+01 + RMSDP=1.30D-05 MaxDP=1.74D-03 DE=-1.51D-05 OVMax= 1.67D-03 + + Cycle 47 Pass 1 IDiag 3: + E= 89.1505682868965 Delta-E= 0.000004395550 Rises=F Damp=F + DIIS: error= 2.63D-04 at cycle 47 NSaved= 20. + NSaved=20 IEnMin= 5 EnMin= 89.1467260197123 IErMin=19 ErrMin= 2.63D-04 + ErrMax= 2.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 1.14D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.990D-02-0.967D-02-0.459D-02 0.989D-01 0.177D+00-0.299D+00 + Coeff-Com: 0.274D-01-0.463D-02 0.460D-01 0.323D-02 0.140D-01-0.314D-01 + Coeff-Com: 0.370D+00-0.583D+00-0.962D-01 0.351D-01 0.398D+00-0.128D+00 + Coeff-Com: 0.605D+00 0.372D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.990D-02-0.967D-02-0.459D-02 0.989D-01 0.177D+00-0.299D+00 + Coeff: 0.274D-01-0.463D-02 0.460D-01 0.323D-02 0.140D-01-0.314D-01 + Coeff: 0.370D+00-0.583D+00-0.962D-01 0.351D-01 0.398D+00-0.128D+00 + Coeff: 0.605D+00 0.372D+00 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=5.16D-06 MaxDP=4.04D-04 DE= 4.40D-06 OVMax= 6.85D-04 + + Cycle 48 Pass 1 IDiag 3: + E= 89.1505605709872 Delta-E= -0.000007715909 Rises=F Damp=F + DIIS: error= 2.72D-04 at cycle 48 NSaved= 20. + NSaved=20 IEnMin= 5 EnMin= 89.1467260197123 IErMin=19 ErrMin= 2.63D-04 + ErrMax= 2.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 1.15D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 + Large coefficients: NSaved= 20 BigCof= 12.52 CofMax= 10.00 Det=-6.08D-09 + Inversion failed. Reducing to 19 matrices. + Large coefficients: NSaved= 19 BigCof= 12.52 CofMax= 10.00 Det=-6.08D-09 + Inversion failed. Reducing to 18 matrices. + Large coefficients: NSaved= 18 BigCof= 12.26 CofMax= 10.00 Det=-6.23D-09 + Inversion failed. Reducing to 17 matrices. + Large coefficients: NSaved= 17 BigCof= 12.26 CofMax= 10.00 Det=-6.23D-09 + Inversion failed. Reducing to 16 matrices. + Large coefficients: NSaved= 16 BigCof= 12.26 CofMax= 10.00 Det=-6.23D-09 + Inversion failed. Reducing to 15 matrices. + Large coefficients: NSaved= 15 BigCof= 12.19 CofMax= 10.00 Det=-6.43D-09 + Inversion failed. Reducing to 14 matrices. + Large coefficients: NSaved= 14 BigCof= 12.18 CofMax= 10.00 Det=-6.43D-09 + Inversion failed. Reducing to 13 matrices. + Large coefficients: NSaved= 13 BigCof= 12.17 CofMax= 10.00 Det=-6.57D-09 + Inversion failed. Reducing to 12 matrices. + Large coefficients: NSaved= 12 BigCof= 12.17 CofMax= 10.00 Det=-6.57D-09 + Inversion failed. Reducing to 11 matrices. + Large coefficients: NSaved= 11 BigCof= 12.14 CofMax= 10.00 Det=-6.71D-09 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 12.22 CofMax= 10.00 Det=-6.72D-09 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 11.75 CofMax= 10.00 Det=-7.20D-09 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 11.60 CofMax= 10.00 Det=-7.24D-09 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 11.39 CofMax= 10.00 Det=-7.34D-09 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 11.35 CofMax= 10.00 Det=-7.35D-09 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 11.35 CofMax= 10.00 Det=-7.36D-09 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 10.93 CofMax= 10.00 Det=-7.46D-09 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 10.91 CofMax= 10.00 Det=-7.50D-09 + Inversion failed. Reducing to 2 matrices. + Large coefficients: NSaved= 2 BigCof= 10.81 CofMax= 10.00 Det=-7.55D-09 + Coeff-Com: 0.108D+02-0.981D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.108D+02-0.978D+01 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=3.32D-05 MaxDP=3.29D-03 DE=-7.72D-06 OVMax= 4.04D-03 + + Cycle 49 Pass 1 IDiag 3: + E= 89.1506018850105 Delta-E= 0.000041314023 Rises=F Damp=F + DIIS: error= 2.45D-04 at cycle 49 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 3 ErrMin= 2.45D-04 + ErrMax= 2.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 1.15D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.45D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.568D+01-0.552D+01 0.840D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.568D+01-0.552D+01 0.840D+00 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=1.01D-05 MaxDP=1.14D-03 DE= 4.13D-05 OVMax= 2.02D-03 + + Cycle 50 Pass 1 IDiag 3: + E= 89.1505971373017 Delta-E= -0.000004747709 Rises=F Damp=F + DIIS: error= 2.39D-04 at cycle 50 NSaved= 4. + NSaved= 4 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 4 ErrMin= 2.39D-04 + ErrMax= 2.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 1.07D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.39D-03 + Coeff-Com: 0.523D+01-0.512D+01 0.434D+00 0.458D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.522D+01-0.511D+01 0.433D+00 0.459D+00 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=6.03D-06 MaxDP=7.03D-04 DE=-4.75D-06 OVMax= 1.19D-03 + + Cycle 51 Pass 1 IDiag 3: + E= 89.1505930023250 Delta-E= -0.000004134977 Rises=F Damp=F + DIIS: error= 2.35D-04 at cycle 51 NSaved= 5. + NSaved= 5 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 5 ErrMin= 2.35D-04 + ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 1.07D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 + Coeff-Com: 0.436D+01-0.445D+01 0.417D+00 0.184D+01-0.117D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.435D+01-0.444D+01 0.416D+00 0.183D+01-0.116D+01 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=4.35D-06 MaxDP=4.91D-04 DE=-4.13D-06 OVMax= 6.72D-04 + + Cycle 52 Pass 1 IDiag 3: + E= 89.1505981205528 Delta-E= 0.000005118228 Rises=F Damp=F + DIIS: error= 2.36D-04 at cycle 52 NSaved= 6. + NSaved= 6 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 5 ErrMin= 2.35D-04 + ErrMax= 2.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 1.07D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.239D+01-0.291D+01 0.376D+00 0.252D+00-0.617D+01 0.707D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.239D+01-0.291D+01 0.376D+00 0.252D+00-0.617D+01 0.707D+01 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=2.26D-05 MaxDP=2.00D-03 DE= 5.12D-06 OVMax= 2.82D-03 + + Cycle 53 Pass 1 IDiag 3: + E= 89.1506259601147 Delta-E= 0.000027839562 Rises=F Damp=F + DIIS: error= 2.33D-04 at cycle 53 NSaved= 7. + NSaved= 7 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 7 ErrMin= 2.33D-04 + ErrMax= 2.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-06 BMatP= 1.07D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.129D+01 0.142D+01-0.524D+00-0.534D+00-0.142D+01 0.770D+00 + Coeff-Com: 0.258D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.129D+01 0.142D+01-0.524D+00-0.534D+00-0.142D+01 0.770D+00 + Coeff: 0.258D+01 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=2.66D-05 MaxDP=2.65D-03 DE= 2.78D-05 OVMax= 5.32D-03 + + Cycle 54 Pass 1 IDiag 3: + E= 89.1506236245723 Delta-E= -0.000002335542 Rises=F Damp=F + DIIS: error= 2.42D-04 at cycle 54 NSaved= 8. + NSaved= 8 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 7 ErrMin= 2.33D-04 + ErrMax= 2.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-06 BMatP= 9.78D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 + Coeff-Com: 0.616D+00-0.545D+00-0.246D+00-0.798D+00-0.112D+01 0.162D+01 + Coeff-Com: 0.619D+00 0.855D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.615D+00-0.543D+00-0.246D+00-0.796D+00-0.112D+01 0.162D+01 + Coeff: 0.617D+00 0.855D+00 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=1.44D-05 MaxDP=1.13D-03 DE=-2.34D-06 OVMax= 2.27D-03 + + Cycle 55 Pass 1 IDiag 3: + E= 89.1506073834325 Delta-E= -0.000016241140 Rises=F Damp=F + DIIS: error= 2.47D-04 at cycle 55 NSaved= 9. + NSaved= 9 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 7 ErrMin= 2.33D-04 + ErrMax= 2.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-06 BMatP= 9.12D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 + Coeff-Com: 0.947D+00-0.981D+00-0.150D-01-0.517D+00-0.927D+00 0.120D+01 + Coeff-Com: 0.399D+00 0.132D+00 0.757D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.944D+00-0.978D+00-0.149D-01-0.516D+00-0.925D+00 0.120D+01 + Coeff: 0.398D+00 0.132D+00 0.757D+00 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=9.98D-06 MaxDP=7.64D-04 DE=-1.62D-05 OVMax= 1.33D-03 + + Cycle 56 Pass 1 IDiag 3: + E= 89.1505955280272 Delta-E= -0.000011855405 Rises=F Damp=F + DIIS: error= 2.51D-04 at cycle 56 NSaved= 10. + NSaved=10 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 7 ErrMin= 2.33D-04 + ErrMax= 2.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-06 BMatP= 9.01D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 + Coeff-Com: 0.103D+01-0.106D+01-0.178D-01-0.571D+00-0.973D+00 0.131D+01 + Coeff-Com: 0.359D+00 0.163D+00 0.108D+01-0.324D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.103D+01-0.106D+01-0.178D-01-0.569D+00-0.971D+00 0.130D+01 + Coeff: 0.358D+00 0.162D+00 0.108D+01-0.321D+00 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=3.15D-06 MaxDP=2.29D-04 DE=-1.19D-05 OVMax= 4.52D-04 + + Cycle 57 Pass 1 IDiag 3: + E= 89.1505994879417 Delta-E= 0.000003959914 Rises=F Damp=F + DIIS: error= 2.50D-04 at cycle 57 NSaved= 11. + NSaved=11 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 7 ErrMin= 2.33D-04 + ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-06 BMatP= 9.01D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.104D+01-0.109D+01-0.143D-01-0.277D+00-0.381D+00 0.390D+00 + Coeff-Com: 0.353D+00 0.221D+00 0.679D+00-0.139D+01 0.147D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.104D+01-0.109D+01-0.143D-01-0.277D+00-0.381D+00 0.390D+00 + Coeff: 0.353D+00 0.221D+00 0.679D+00-0.139D+01 0.147D+01 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=2.36D-06 MaxDP=3.48D-04 DE= 3.96D-06 OVMax= 4.22D-04 + + Cycle 58 Pass 1 IDiag 3: + E= 89.1505997511531 Delta-E= 0.000000263211 Rises=F Damp=F + DIIS: error= 2.50D-04 at cycle 58 NSaved= 12. + NSaved=12 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 7 ErrMin= 2.33D-04 + ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-06 BMatP= 8.96D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.738D+00-0.730D+00-0.376D-01-0.290D+00-0.762D+00 0.818D+00 + Coeff-Com: 0.429D+00 0.100D+00 0.690D+00-0.144D+01-0.133D+01 0.282D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.738D+00-0.730D+00-0.376D-01-0.290D+00-0.762D+00 0.818D+00 + Coeff: 0.429D+00 0.100D+00 0.690D+00-0.144D+01-0.133D+01 0.282D+01 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=1.55D-06 MaxDP=1.25D-04 DE= 2.63D-07 OVMax= 1.56D-04 + + Cycle 59 Pass 1 IDiag 3: + E= 89.1505983082534 Delta-E= -0.000001442900 Rises=F Damp=F + DIIS: error= 2.50D-04 at cycle 59 NSaved= 13. + NSaved=13 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 7 ErrMin= 2.33D-04 + ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-06 BMatP= 8.95D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 + Coeff-Com: 0.999D+00-0.926D+00-0.831D-01-0.247D+00-0.958D+00 0.854D+00 + Coeff-Com: 0.573D+00 0.264D+00 0.526D+00-0.948D+00-0.226D+01-0.101D+00 + Coeff-Com: 0.330D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.996D+00-0.924D+00-0.829D-01-0.246D+00-0.956D+00 0.852D+00 + Coeff: 0.572D+00 0.263D+00 0.524D+00-0.946D+00-0.225D+01-0.101D+00 + Coeff: 0.330D+01 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=2.76D-06 MaxDP=2.68D-04 DE=-1.44D-06 OVMax= 3.27D-04 + + Cycle 60 Pass 1 IDiag 3: + E= 89.1505982000062 Delta-E= -0.000000108247 Rises=F Damp=F + DIIS: error= 2.49D-04 at cycle 60 NSaved= 14. + NSaved=14 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 7 ErrMin= 2.33D-04 + ErrMax= 2.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-06 BMatP= 8.91D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 + Coeff-Com: 0.785D+00-0.861D+00 0.905D-01-0.389D+00-0.106D+01 0.101D+01 + Coeff-Com: 0.473D+00 0.455D+00 0.840D+00-0.148D+01 0.284D+01-0.339D+01 + Coeff-Com: -0.443D+01 0.612D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.783D+00-0.859D+00 0.903D-01-0.388D+00-0.106D+01 0.101D+01 + Coeff: 0.472D+00 0.454D+00 0.838D+00-0.148D+01 0.284D+01-0.339D+01 + Coeff: -0.442D+01 0.610D+01 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=1.35D-05 MaxDP=9.99D-04 DE=-1.08D-07 OVMax= 1.65D-03 + + Cycle 61 Pass 1 IDiag 3: + E= 89.1506095554496 Delta-E= 0.000011355443 Rises=F Damp=F + DIIS: error= 2.46D-04 at cycle 61 NSaved= 15. + NSaved=15 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 7 ErrMin= 2.33D-04 + ErrMax= 2.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-06 BMatP= 8.83D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.453D+00 0.518D+00-0.314D+00-0.863D-01-0.114D+01 0.713D+00 + Coeff-Com: 0.985D+00 0.167D+00 0.103D+01-0.167D+01 0.480D+00-0.230D+00 + Coeff-Com: 0.411D+01-0.787D+01 0.477D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.453D+00 0.518D+00-0.314D+00-0.863D-01-0.114D+01 0.713D+00 + Coeff: 0.985D+00 0.167D+00 0.103D+01-0.167D+01 0.480D+00-0.230D+00 + Coeff: 0.411D+01-0.787D+01 0.477D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=4.85D-05 MaxDP=3.37D-03 DE= 1.14D-05 OVMax= 6.74D-03 + + Cycle 62 Pass 1 IDiag 3: + E= 89.1506614766931 Delta-E= 0.000051921244 Rises=F Damp=F + DIIS: error= 2.34D-04 at cycle 62 NSaved= 16. + NSaved=16 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 7 ErrMin= 2.33D-04 + ErrMax= 2.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-06 BMatP= 8.45D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.392D+00 0.273D+00-0.761D-01-0.110D+00-0.786D+00 0.807D+00 + Coeff-Com: 0.163D+00 0.509D+00 0.859D+00-0.114D+01 0.237D+00-0.121D+01 + Coeff-Com: 0.461D+01-0.500D+01 0.155D+00 0.211D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.392D+00 0.273D+00-0.761D-01-0.110D+00-0.786D+00 0.807D+00 + Coeff: 0.163D+00 0.509D+00 0.859D+00-0.114D+01 0.237D+00-0.121D+01 + Coeff: 0.461D+01-0.500D+01 0.155D+00 0.211D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=6.59D-05 MaxDP=4.54D-03 DE= 5.19D-05 OVMax= 9.11D-03 + + Cycle 63 Pass 1 IDiag 3: + E= 89.1507285956950 Delta-E= 0.000067119002 Rises=F Damp=F + DIIS: error= 2.15D-04 at cycle 63 NSaved= 17. + NSaved=17 IEnMin= 2 EnMin= 89.1505605709872 IErMin=17 ErrMin= 2.15D-04 + ErrMax= 2.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-06 BMatP= 7.52D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.124D+01 0.123D+01-0.186D+00-0.140D+00-0.713D+00 0.664D+00 + Coeff-Com: 0.440D+00 0.200D+00 0.762D+00-0.780D+00-0.540D+00 0.302D+00 + Coeff-Com: 0.114D-01 0.593D+00-0.829D+00-0.894D+00 0.211D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.124D+01 0.123D+01-0.186D+00-0.140D+00-0.713D+00 0.664D+00 + Coeff: 0.440D+00 0.200D+00 0.762D+00-0.780D+00-0.540D+00 0.302D+00 + Coeff: 0.114D-01 0.593D+00-0.829D+00-0.894D+00 0.211D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.32D-05 MaxDP=4.99D-03 DE= 6.71D-05 OVMax= 9.96D-03 + + Cycle 64 Pass 1 IDiag 3: + E= 89.1507934170440 Delta-E= 0.000064821349 Rises=F Damp=F + DIIS: error= 1.92D-04 at cycle 64 NSaved= 18. + NSaved=18 IEnMin= 2 EnMin= 89.1505605709872 IErMin=18 ErrMin= 1.92D-04 + ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-06 BMatP= 6.43D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.131D+01 0.127D+01-0.108D+00-0.211D+00-0.437D+00 0.648D+00 + Coeff-Com: 0.112D+00 0.195D+00 0.473D+00-0.291D+00-0.105D+01 0.327D+00 + Coeff-Com: 0.134D+01-0.750D+00 0.255D+00-0.135D+01 0.103D+00 0.179D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.131D+01 0.127D+01-0.108D+00-0.211D+00-0.437D+00 0.648D+00 + Coeff: 0.112D+00 0.195D+00 0.473D+00-0.291D+00-0.105D+01 0.327D+00 + Coeff: 0.134D+01-0.750D+00 0.255D+00-0.135D+01 0.103D+00 0.179D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.38D-05 MaxDP=6.04D-03 DE= 6.48D-05 OVMax= 1.10D-02 + + Cycle 65 Pass 1 IDiag 3: + E= 89.1508519484769 Delta-E= 0.000058531433 Rises=F Damp=F + DIIS: error= 1.60D-04 at cycle 65 NSaved= 19. + NSaved=19 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.60D-04 + ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-06 BMatP= 5.32D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.188D+01 0.176D+01-0.128D-01-0.152D+00-0.481D+00 0.775D+00 + Coeff-Com: -0.667D-01 0.908D-01 0.345D+00-0.754D-01-0.135D+01 0.621D+00 + Coeff-Com: 0.149D+01-0.106D+01 0.285D+00-0.324D+00-0.661D+00 0.260D+00 + Coeff-Com: 0.144D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.188D+01 0.176D+01-0.128D-01-0.152D+00-0.481D+00 0.775D+00 + Coeff: -0.667D-01 0.908D-01 0.345D+00-0.754D-01-0.135D+01 0.621D+00 + Coeff: 0.149D+01-0.106D+01 0.285D+00-0.324D+00-0.661D+00 0.260D+00 + Coeff: 0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.49D-05 MaxDP=5.10D-03 DE= 5.85D-05 OVMax= 8.33D-03 + + Cycle 66 Pass 1 IDiag 3: + E= 89.1508829874365 Delta-E= 0.000031038960 Rises=F Damp=F + DIIS: error= 1.33D-04 at cycle 66 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.33D-04 + ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-06 BMatP= 4.18D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.627D+00 0.627D+00-0.125D-01-0.214D+00-0.413D+00 0.654D+00 + Coeff-Com: 0.108D-01-0.160D-01 0.945D-01-0.279D-01-0.925D+00 0.540D+00 + Coeff-Com: 0.921D+00-0.396D+00-0.322D+00 0.697D-01-0.431D-01-0.561D+00 + Coeff-Com: 0.133D+00 0.151D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.627D+00 0.627D+00-0.125D-01-0.214D+00-0.413D+00 0.654D+00 + Coeff: 0.108D-01-0.160D-01 0.945D-01-0.279D-01-0.925D+00 0.540D+00 + Coeff: 0.921D+00-0.396D+00-0.322D+00 0.697D-01-0.431D-01-0.561D+00 + Coeff: 0.133D+00 0.151D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.07D-05 MaxDP=7.12D-03 DE= 3.10D-05 OVMax= 1.16D-02 + + Cycle 67 Pass 1 IDiag 3: + E= 89.1509138146421 Delta-E= 0.000030827206 Rises=F Damp=F + DIIS: error= 9.44D-05 at cycle 67 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 9.44D-05 + ErrMax= 9.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-06 BMatP= 2.94D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.107D+01 0.106D+01-0.665D-01-0.164D+00-0.374D+00 0.630D+00 + Coeff-Com: 0.134D-01-0.597D-01 0.288D-01 0.503D-01-0.797D+00 0.386D+00 + Coeff-Com: 0.124D+01-0.815D+00 0.505D-01-0.352D-02-0.993D-01-0.395D+00 + Coeff-Com: 0.744D+00 0.651D+00 + Coeff: -0.107D+01 0.106D+01-0.665D-01-0.164D+00-0.374D+00 0.630D+00 + Coeff: 0.134D-01-0.597D-01 0.288D-01 0.503D-01-0.797D+00 0.386D+00 + Coeff: 0.124D+01-0.815D+00 0.505D-01-0.352D-02-0.993D-01-0.395D+00 + Coeff: 0.744D+00 0.651D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.16D-05 MaxDP=8.66D-04 DE= 3.08D-05 OVMax= 1.53D-03 + + Cycle 68 Pass 1 IDiag 3: + E= 89.1509107487300 Delta-E= -0.000003065912 Rises=F Damp=F + DIIS: error= 8.82D-05 at cycle 68 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 8.82D-05 + ErrMax= 8.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 2.58D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.976D+00-0.905D+00-0.354D-01-0.334D-01-0.399D+00 0.229D+00 + Coeff-Com: 0.236D+00 0.978D-02 0.119D+00-0.361D+00 0.524D+00-0.525D+00 + Coeff-Com: 0.590D+00-0.763D+00 0.644D-01 0.948D-01 0.459D-01-0.147D+00 + Coeff-Com: -0.208D+00 0.149D+01 + Coeff: 0.976D+00-0.905D+00-0.354D-01-0.334D-01-0.399D+00 0.229D+00 + Coeff: 0.236D+00 0.978D-02 0.119D+00-0.361D+00 0.524D+00-0.525D+00 + Coeff: 0.590D+00-0.763D+00 0.644D-01 0.948D-01 0.459D-01-0.147D+00 + Coeff: -0.208D+00 0.149D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.14D-04 MaxDP=8.66D-03 DE=-3.07D-06 OVMax= 1.50D-02 + + Cycle 69 Pass 1 IDiag 3: + E= 89.1509254261227 Delta-E= 0.000014677393 Rises=F Damp=F + DIIS: error= 7.11D-05 at cycle 69 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 7.11D-05 + ErrMax= 7.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-06 BMatP= 1.23D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.485D+00-0.444D+00-0.312D-01-0.389D-01-0.375D+00 0.274D+00 + Coeff-Com: 0.185D+00-0.165D-01 0.777D-01-0.277D+00 0.415D+00-0.455D+00 + Coeff-Com: 0.715D+00-0.848D+00 0.147D+00 0.134D+00-0.623D-02-0.267D+00 + Coeff-Com: 0.127D+01 0.568D-01 + Coeff: 0.485D+00-0.444D+00-0.312D-01-0.389D-01-0.375D+00 0.274D+00 + Coeff: 0.185D+00-0.165D-01 0.777D-01-0.277D+00 0.415D+00-0.455D+00 + Coeff: 0.715D+00-0.848D+00 0.147D+00 0.134D+00-0.623D-02-0.267D+00 + Coeff: 0.127D+01 0.568D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.62D-06 MaxDP=4.09D-04 DE= 1.47D-05 OVMax= 7.81D-04 + + Cycle 70 Pass 1 IDiag 3: + E= 89.1509236600259 Delta-E= -0.000001766097 Rises=F Damp=F + DIIS: error= 7.26D-05 at cycle 70 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 7.11D-05 + ErrMax= 7.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-07 BMatP= 1.58D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.262D+01 0.230D+01 0.335D+00 0.591D-02-0.227D+00 0.186D+00 + Coeff-Com: -0.881D-01 0.130D+00 0.136D+00-0.291D+00 0.667D+00-0.838D+00 + Coeff-Com: 0.947D+00-0.805D+00 0.160D+00 0.374D-01-0.223D-01-0.230D-01 + Coeff-Com: -0.429D-01 0.106D+01 + Coeff: -0.262D+01 0.230D+01 0.335D+00 0.591D-02-0.227D+00 0.186D+00 + Coeff: -0.881D-01 0.130D+00 0.136D+00-0.291D+00 0.667D+00-0.838D+00 + Coeff: 0.947D+00-0.805D+00 0.160D+00 0.374D-01-0.223D-01-0.230D-01 + Coeff: -0.429D-01 0.106D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.13D-06 MaxDP=5.54D-04 DE=-1.77D-06 OVMax= 1.14D-03 + + Cycle 71 Pass 1 IDiag 3: + E= 89.1509211089733 Delta-E= -0.000002551053 Rises=F Damp=F + DIIS: error= 7.36D-05 at cycle 71 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 7.26D-05 + ErrMax= 7.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-07 BMatP= 8.15D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.138D+01-0.110D+01-0.288D+00-0.505D-01 0.415D-01-0.159D+00 + Coeff-Com: 0.282D+00-0.437D-01-0.557D-01-0.201D+00 0.104D+00-0.153D+00 + Coeff-Com: 0.713D+00-0.584D+00 0.152D+00-0.224D-01 0.489D-01-0.833D-01 + Coeff-Com: -0.295D+00 0.132D+01 + Coeff: 0.138D+01-0.110D+01-0.288D+00-0.505D-01 0.415D-01-0.159D+00 + Coeff: 0.282D+00-0.437D-01-0.557D-01-0.201D+00 0.104D+00-0.153D+00 + Coeff: 0.713D+00-0.584D+00 0.152D+00-0.224D-01 0.489D-01-0.833D-01 + Coeff: -0.295D+00 0.132D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.05D-05 MaxDP=7.83D-04 DE=-2.55D-06 OVMax= 1.32D-03 + + Cycle 72 Pass 1 IDiag 3: + E= 89.1509189988346 Delta-E= -0.000002110139 Rises=F Damp=F + DIIS: error= 7.37D-05 at cycle 72 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 7.36D-05 + ErrMax= 7.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-07 BMatP= 6.81D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.862D+00 0.737D+00 0.134D+00-0.825D-01 0.700D-03 0.100D+00 + Coeff-Com: -0.649D-01 0.632D-01-0.569D-01-0.177D+00 0.487D+00-0.622D+00 + Coeff-Com: 0.832D+00-0.568D+00 0.897D-01 0.279D-02-0.160D-01 0.385D-03 + Coeff-Com: -0.438D+00 0.144D+01 + Coeff: -0.862D+00 0.737D+00 0.134D+00-0.825D-01 0.700D-03 0.100D+00 + Coeff: -0.649D-01 0.632D-01-0.569D-01-0.177D+00 0.487D+00-0.622D+00 + Coeff: 0.832D+00-0.568D+00 0.897D-01 0.279D-02-0.160D-01 0.385D-03 + Coeff: -0.438D+00 0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.75D-06 MaxDP=5.78D-04 DE=-2.11D-06 OVMax= 1.05D-03 + + Cycle 73 Pass 1 IDiag 3: + E= 89.1509162773864 Delta-E= -0.000002721448 Rises=F Damp=F + DIIS: error= 7.48D-05 at cycle 73 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 7.37D-05 + ErrMax= 7.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-07 BMatP= 6.36D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.680D-01 0.986D-01-0.405D-01-0.186D-01 0.461D-01-0.901D-01 + Coeff-Com: 0.918D-01 0.151D-01-0.888D-01-0.160D+00 0.321D+00-0.424D+00 + Coeff-Com: 0.797D+00-0.575D+00 0.114D+00-0.288D-01 0.285D-01-0.205D-01 + Coeff-Com: 0.917D-01 0.912D+00 + Coeff: -0.680D-01 0.986D-01-0.405D-01-0.186D-01 0.461D-01-0.901D-01 + Coeff: 0.918D-01 0.151D-01-0.888D-01-0.160D+00 0.321D+00-0.424D+00 + Coeff: 0.797D+00-0.575D+00 0.114D+00-0.288D-01 0.285D-01-0.205D-01 + Coeff: 0.917D-01 0.912D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.96D-06 MaxDP=2.58D-04 DE=-2.72D-06 OVMax= 4.12D-04 + + Cycle 74 Pass 1 IDiag 3: + E= 89.1509149489593 Delta-E= -0.000001328427 Rises=F Damp=F + DIIS: error= 7.57D-05 at cycle 74 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 7.48D-05 + ErrMax= 7.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-07 BMatP= 6.20D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.212D+00 0.209D+00 0.397D-02-0.230D-01 0.199D-01-0.379D-01 + Coeff-Com: 0.400D-01 0.334D-01-0.442D-01-0.120D+00 0.264D+00-0.420D+00 + Coeff-Com: 0.703D+00-0.496D+00 0.885D-01-0.110D-01 0.149D-01-0.141D-01 + Coeff-Com: 0.302D-01 0.973D+00 + Coeff: -0.212D+00 0.209D+00 0.397D-02-0.230D-01 0.199D-01-0.379D-01 + Coeff: 0.400D-01 0.334D-01-0.442D-01-0.120D+00 0.264D+00-0.420D+00 + Coeff: 0.703D+00-0.496D+00 0.885D-01-0.110D-01 0.149D-01-0.141D-01 + Coeff: 0.302D-01 0.973D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.54D-06 MaxDP=2.98D-04 DE=-1.33D-06 OVMax= 4.85D-04 + + Cycle 75 Pass 1 IDiag 3: + E= 89.1509134209136 Delta-E= -0.000001528046 Rises=F Damp=F + DIIS: error= 7.68D-05 at cycle 75 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 7.57D-05 + ErrMax= 7.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-07 BMatP= 6.04D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.263D+00 0.253D+00 0.153D-01-0.319D-01 0.129D-01-0.184D-01 + Coeff-Com: 0.267D-01 0.381D-01-0.312D-01-0.119D+00 0.273D+00-0.439D+00 + Coeff-Com: 0.695D+00-0.493D+00 0.869D-01-0.686D-03 0.103D-01-0.208D-01 + Coeff-Com: 0.160D+01-0.594D+00 + Coeff: -0.263D+00 0.253D+00 0.153D-01-0.319D-01 0.129D-01-0.184D-01 + Coeff: 0.267D-01 0.381D-01-0.312D-01-0.119D+00 0.273D+00-0.439D+00 + Coeff: 0.695D+00-0.493D+00 0.869D-01-0.686D-03 0.103D-01-0.208D-01 + Coeff: 0.160D+01-0.594D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.24D-06 MaxDP=1.66D-04 DE=-1.53D-06 OVMax= 2.67D-04 + + Cycle 76 Pass 1 IDiag 1: + E= 89.1509141884444 Delta-E= 0.000000767531 Rises=F Damp=F + DIIS: error= 7.61D-05 at cycle 76 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 7.61D-05 + ErrMax= 7.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-07 BMatP= 6.11D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.170D+00 0.173D+00-0.125D-01-0.787D-02 0.470D-02-0.375D-01 + Coeff-Com: 0.517D-01 0.246D-01 0.131D-01-0.980D-01 0.213D+00-0.351D+00 + Coeff-Com: 0.459D+00-0.352D+00 0.110D+00-0.304D-01 0.240D-01-0.144D-01 + Coeff-Com: -0.375D+00 0.138D+01 + Coeff: -0.170D+00 0.173D+00-0.125D-01-0.787D-02 0.470D-02-0.375D-01 + Coeff: 0.517D-01 0.246D-01 0.131D-01-0.980D-01 0.213D+00-0.351D+00 + Coeff: 0.459D+00-0.352D+00 0.110D+00-0.304D-01 0.240D-01-0.144D-01 + Coeff: -0.375D+00 0.138D+01 + RMSDP=3.65D-06 MaxDP=2.42D-04 DE= 7.68D-07 OVMax= 2.67D-04 + + Cycle 77 Pass 1 IDiag 3: + E= 89.1509129376636 Delta-E= -0.000001250781 Rises=F Damp=F + DIIS: error= 7.71D-05 at cycle 77 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 7.61D-05 + ErrMax= 7.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-07 BMatP= 5.95D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.161D+00 0.156D+00-0.185D-03-0.205D-01-0.984D-02 0.133D-03 + Coeff-Com: 0.294D-01 0.237D-01 0.317D-01-0.855D-01 0.262D+00-0.342D+00 + Coeff-Com: 0.276D+00-0.232D+00 0.923D-01-0.341D-01 0.234D-01-0.796D-02 + Coeff-Com: 0.233D+00 0.766D+00 + Coeff: -0.161D+00 0.156D+00-0.185D-03-0.205D-01-0.984D-02 0.133D-03 + Coeff: 0.294D-01 0.237D-01 0.317D-01-0.855D-01 0.262D+00-0.342D+00 + Coeff: 0.276D+00-0.232D+00 0.923D-01-0.341D-01 0.234D-01-0.796D-02 + Coeff: 0.233D+00 0.766D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.43D-06 MaxDP=2.46D-04 DE=-1.25D-06 OVMax= 3.55D-04 + + Cycle 78 Pass 1 IDiag 3: + E= 89.1509117311398 Delta-E= -0.000001206524 Rises=F Damp=F + DIIS: error= 7.84D-05 at cycle 78 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 7.71D-05 + ErrMax= 7.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-07 BMatP= 5.89D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.241D+00 0.230D+00 0.642D-02-0.196D-01-0.291D-01 0.329D-01 + Coeff-Com: 0.539D-02 0.263D-01 0.799D-01-0.625D-01 0.175D+00-0.246D+00 + Coeff-Com: 0.990D-01-0.136D+00 0.111D+00-0.307D-01 0.296D-01-0.382D-01 + Coeff-Com: 0.353D+01-0.252D+01 + Coeff: -0.241D+00 0.230D+00 0.642D-02-0.196D-01-0.291D-01 0.329D-01 + Coeff: 0.539D-02 0.263D-01 0.799D-01-0.625D-01 0.175D+00-0.246D+00 + Coeff: 0.990D-01-0.136D+00 0.111D+00-0.307D-01 0.296D-01-0.382D-01 + Coeff: 0.353D+01-0.252D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.96D-06 MaxDP=5.41D-04 DE=-1.21D-06 OVMax= 7.73D-04 + + Cycle 79 Pass 1 IDiag 3: + E= 89.1509142051100 Delta-E= 0.000002473970 Rises=F Damp=F + DIIS: error= 7.55D-05 at cycle 79 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 7.55D-05 + ErrMax= 7.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-07 BMatP= 6.01D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.939D-01 0.957D-01-0.107D-01-0.435D-02-0.299D-01 0.242D-01 + Coeff-Com: 0.939D-02 0.147D-01 0.736D-01-0.539D-01 0.171D+00-0.219D+00 + Coeff-Com: 0.945D-01-0.151D+00 0.116D+00-0.386D-01 0.327D-01-0.367D-01 + Coeff-Com: -0.851D+00 0.186D+01 + Coeff: -0.939D-01 0.957D-01-0.107D-01-0.435D-02-0.299D-01 0.242D-01 + Coeff: 0.939D-02 0.147D-01 0.736D-01-0.539D-01 0.171D+00-0.219D+00 + Coeff: 0.945D-01-0.151D+00 0.116D+00-0.386D-01 0.327D-01-0.367D-01 + Coeff: -0.851D+00 0.186D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.81D-06 MaxDP=1.36D-04 DE= 2.47D-06 OVMax= 2.00D-04 + + Cycle 80 Pass 1 IDiag 3: + E= 89.1509146434901 Delta-E= 0.000000438380 Rises=F Damp=F + DIIS: error= 7.47D-05 at cycle 80 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 7.47D-05 + ErrMax= 7.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-07 BMatP= 5.77D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.495D-01-0.526D-01 0.127D-01-0.554D-01-0.127D-01 0.330D-01 + Coeff-Com: 0.221D-01 0.201D-01 0.124D-01-0.414D-01 0.338D+00-0.391D+00 + Coeff-Com: 0.192D+00-0.187D+00 0.568D-01-0.173D-01 0.184D-01 0.690D-02 + Coeff-Com: -0.345D+01 0.444D+01 + Coeff: 0.495D-01-0.526D-01 0.127D-01-0.554D-01-0.127D-01 0.330D-01 + Coeff: 0.221D-01 0.201D-01 0.124D-01-0.414D-01 0.338D+00-0.391D+00 + Coeff: 0.192D+00-0.187D+00 0.568D-01-0.173D-01 0.184D-01 0.690D-02 + Coeff: -0.345D+01 0.444D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.65D-06 MaxDP=2.89D-04 DE= 4.38D-07 OVMax= 6.05D-04 + + Cycle 81 Pass 1 IDiag 3: + E= 89.1509149262301 Delta-E= 0.000000282740 Rises=F Damp=F + DIIS: error= 7.27D-05 at cycle 81 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 7.27D-05 + ErrMax= 7.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-07 BMatP= 5.64D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.730D+00 0.649D+00 0.495D-01 0.429D-01-0.397D-01-0.102D-01 + Coeff-Com: 0.266D-01 0.106D-01-0.968D-02-0.308D-01 0.302D+00-0.284D+00 + Coeff-Com: 0.103D+00-0.133D+00 0.771D-01-0.461D-01 0.169D-01 0.163D-01 + Coeff-Com: -0.226D+01 0.325D+01 + Coeff: -0.730D+00 0.649D+00 0.495D-01 0.429D-01-0.397D-01-0.102D-01 + Coeff: 0.266D-01 0.106D-01-0.968D-02-0.308D-01 0.302D+00-0.284D+00 + Coeff: 0.103D+00-0.133D+00 0.771D-01-0.461D-01 0.169D-01 0.163D-01 + Coeff: -0.226D+01 0.325D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.02D-05 MaxDP=6.08D-04 DE= 2.83D-07 OVMax= 1.49D-03 + + Cycle 82 Pass 1 IDiag 3: + E= 89.1509145712907 Delta-E= -0.000000354939 Rises=F Damp=F + DIIS: error= 7.03D-05 at cycle 82 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 7.03D-05 + ErrMax= 7.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-07 BMatP= 5.37D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.303D+00-0.275D+00-0.150D-01-0.583D-01-0.325D-01 0.737D-01 + Coeff-Com: 0.103D-02 0.143D-01-0.303D-01-0.352D-01 0.269D+00-0.279D+00 + Coeff-Com: 0.195D+00-0.179D+00 0.617D-01-0.504D-01 0.244D-01 0.237D-01 + Coeff-Com: -0.578D+00 0.157D+01 + Coeff: 0.303D+00-0.275D+00-0.150D-01-0.583D-01-0.325D-01 0.737D-01 + Coeff: 0.103D-02 0.143D-01-0.303D-01-0.352D-01 0.269D+00-0.279D+00 + Coeff: 0.195D+00-0.179D+00 0.617D-01-0.504D-01 0.244D-01 0.237D-01 + Coeff: -0.578D+00 0.157D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.89D-06 MaxDP=3.59D-04 DE=-3.55D-07 OVMax= 7.38D-04 + + Cycle 83 Pass 1 IDiag 3: + E= 89.1509135283750 Delta-E= -0.000001042916 Rises=F Damp=F + DIIS: error= 7.05D-05 at cycle 83 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 7.03D-05 + ErrMax= 7.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-07 BMatP= 5.04D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.217D+00 0.180D+00 0.320D-01 0.114D-01 0.933D-02-0.509D-01 + Coeff-Com: 0.299D-01 0.211D-01-0.701D-02-0.471D-01 0.307D+00-0.335D+00 + Coeff-Com: 0.155D+00-0.113D+00 0.163D-01-0.286D-01 0.243D-01 0.238D-01 + Coeff-Com: -0.140D+00 0.113D+01 + Coeff: -0.217D+00 0.180D+00 0.320D-01 0.114D-01 0.933D-02-0.509D-01 + Coeff: 0.299D-01 0.211D-01-0.701D-02-0.471D-01 0.307D+00-0.335D+00 + Coeff: 0.155D+00-0.113D+00 0.163D-01-0.286D-01 0.243D-01 0.238D-01 + Coeff: -0.140D+00 0.113D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.76D-06 MaxDP=2.59D-04 DE=-1.04D-06 OVMax= 3.69D-04 + + Cycle 84 Pass 1 IDiag 3: + E= 89.1509123586902 Delta-E= -0.000001169685 Rises=F Damp=F + DIIS: error= 7.21D-05 at cycle 84 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 7.05D-05 + ErrMax= 7.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-07 BMatP= 4.92D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.256D+00 0.214D+00 0.226D-01 0.369D-01 0.325D-02-0.649D-01 + Coeff-Com: 0.470D-01 0.451D-02-0.697D-02-0.212D-01 0.341D+00-0.339D+00 + Coeff-Com: 0.866D-01-0.103D+00 0.212D-01-0.233D-01 0.310D-01 0.123D-01 + Coeff-Com: 0.253D+01-0.154D+01 + Coeff: -0.256D+00 0.214D+00 0.226D-01 0.369D-01 0.325D-02-0.649D-01 + Coeff: 0.470D-01 0.451D-02-0.697D-02-0.212D-01 0.341D+00-0.339D+00 + Coeff: 0.866D-01-0.103D+00 0.212D-01-0.233D-01 0.310D-01 0.123D-01 + Coeff: 0.253D+01-0.154D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.65D-06 MaxDP=4.33D-04 DE=-1.17D-06 OVMax= 6.13D-04 + + Cycle 85 Pass 1 IDiag 3: + E= 89.1509141929810 Delta-E= 0.000001834291 Rises=F Damp=F + DIIS: error= 6.96D-05 at cycle 85 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.96D-05 + ErrMax= 6.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-07 BMatP= 5.07D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.256D+00 0.210D+00 0.512D-01 0.195D-01-0.113D-01-0.739D-02 + Coeff-Com: -0.306D-01 0.270D-01 0.910D-02-0.156D-02 0.214D+00-0.250D+00 + Coeff-Com: 0.978D-01-0.109D+00 0.469D-01-0.309D-01 0.214D-01 0.667D-02 + Coeff-Com: -0.908D+00 0.190D+01 + Coeff: -0.256D+00 0.210D+00 0.512D-01 0.195D-01-0.113D-01-0.739D-02 + Coeff: -0.306D-01 0.270D-01 0.910D-02-0.156D-02 0.214D+00-0.250D+00 + Coeff: 0.978D-01-0.109D+00 0.469D-01-0.309D-01 0.214D-01 0.667D-02 + Coeff: -0.908D+00 0.190D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.78D-06 MaxDP=1.24D-04 DE= 1.83D-06 OVMax= 1.68D-04 + + Cycle 86 Pass 1 IDiag 3: + E= 89.1509147111801 Delta-E= 0.000000518199 Rises=F Damp=F + DIIS: error= 6.92D-05 at cycle 86 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.92D-05 + ErrMax= 6.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-07 BMatP= 4.85D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.154D+00-0.139D+00-0.320D-01 0.258D-01-0.193D-01-0.263D-01 + Coeff-Com: 0.416D-01 0.898D-02 0.154D-01-0.125D-01 0.208D+00-0.265D+00 + Coeff-Com: 0.114D+00-0.118D+00 0.330D-01-0.244D-01 0.296D-01 0.147D-01 + Coeff-Com: -0.767D+00 0.176D+01 + Coeff: 0.154D+00-0.139D+00-0.320D-01 0.258D-01-0.193D-01-0.263D-01 + Coeff: 0.416D-01 0.898D-02 0.154D-01-0.125D-01 0.208D+00-0.265D+00 + Coeff: 0.114D+00-0.118D+00 0.330D-01-0.244D-01 0.296D-01 0.147D-01 + Coeff: -0.767D+00 0.176D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.46D-06 MaxDP=1.37D-04 DE= 5.18D-07 OVMax= 2.30D-04 + + Cycle 87 Pass 1 IDiag 3: + E= 89.1509141186471 Delta-E= -0.000000592533 Rises=F Damp=F + DIIS: error= 7.03D-05 at cycle 87 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.92D-05 + ErrMax= 7.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-07 BMatP= 4.72D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.417D+00-0.365D+00-0.684D-01 0.364D-01-0.148D-01-0.465D-01 + Coeff-Com: 0.596D-01-0.101D-01-0.215D-02 0.776D-02 0.178D+00-0.195D+00 + Coeff-Com: 0.611D-01-0.106D+00 0.261D-01-0.228D-01 0.410D-01 0.977D-02 + Coeff-Com: 0.299D+01-0.200D+01 + Coeff: 0.417D+00-0.365D+00-0.684D-01 0.364D-01-0.148D-01-0.465D-01 + Coeff: 0.596D-01-0.101D-01-0.215D-02 0.776D-02 0.178D+00-0.195D+00 + Coeff: 0.611D-01-0.106D+00 0.261D-01-0.228D-01 0.410D-01 0.977D-02 + Coeff: 0.299D+01-0.200D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.76D-06 MaxDP=2.07D-04 DE=-5.93D-07 OVMax= 3.25D-04 + + Cycle 88 Pass 1 IDiag 3: + E= 89.1509148732011 Delta-E= 0.000000754554 Rises=F Damp=F + DIIS: error= 6.88D-05 at cycle 88 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.88D-05 + ErrMax= 6.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-07 BMatP= 4.81D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.551D+00 0.455D+00 0.945D-01 0.239D-01-0.351D-01 0.341D-01 + Coeff-Com: -0.560D-01 0.311D-01 0.115D-01 0.146D-01 0.266D+00-0.324D+00 + Coeff-Com: 0.137D+00-0.153D+00 0.332D-01-0.243D-02 0.811D-02 0.222D-01 + Coeff-Com: -0.148D+01 0.247D+01 + Coeff: -0.551D+00 0.455D+00 0.945D-01 0.239D-01-0.351D-01 0.341D-01 + Coeff: -0.560D-01 0.311D-01 0.115D-01 0.146D-01 0.266D+00-0.324D+00 + Coeff: 0.137D+00-0.153D+00 0.332D-01-0.243D-02 0.811D-02 0.222D-01 + Coeff: -0.148D+01 0.247D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.00D-06 MaxDP=1.50D-04 DE= 7.55D-07 OVMax= 2.70D-04 + + Cycle 89 Pass 1 IDiag 3: + E= 89.1509149122840 Delta-E= 0.000000039083 Rises=F Damp=F + DIIS: error= 6.83D-05 at cycle 89 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.83D-05 + ErrMax= 6.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-07 BMatP= 4.70D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.447D+00-0.383D+00-0.769D-01 0.283D-01-0.223D-02-0.778D-01 + Coeff-Com: 0.870D-01-0.116D-01 0.166D-01-0.265D-01 0.162D+00-0.180D+00 + Coeff-Com: 0.622D-01-0.721D-01 0.205D-01-0.367D-01 0.384D-01 0.170D-01 + Coeff-Com: -0.103D+01 0.202D+01 + Coeff: 0.447D+00-0.383D+00-0.769D-01 0.283D-01-0.223D-02-0.778D-01 + Coeff: 0.870D-01-0.116D-01 0.166D-01-0.265D-01 0.162D+00-0.180D+00 + Coeff: 0.622D-01-0.721D-01 0.205D-01-0.367D-01 0.384D-01 0.170D-01 + Coeff: -0.103D+01 0.202D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.79D-06 MaxDP=1.87D-04 DE= 3.91D-08 OVMax= 2.34D-04 + + Cycle 90 Pass 1 IDiag 3: + E= 89.1509140802500 Delta-E= -0.000000832034 Rises=F Damp=F + DIIS: error= 6.94D-05 at cycle 90 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.83D-05 + ErrMax= 6.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-07 BMatP= 4.63D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.330D+00-0.278D+00-0.692D-01 0.506D-01-0.118D-01-0.813D-01 + Coeff-Com: 0.795D-01-0.156D-01 0.107D-01 0.166D-02 0.147D+00-0.167D+00 + Coeff-Com: 0.640D-01-0.105D+00 0.408D-01-0.322D-01 0.390D-01 0.558D-02 + Coeff-Com: 0.211D+01-0.112D+01 + Coeff: 0.330D+00-0.278D+00-0.692D-01 0.506D-01-0.118D-01-0.813D-01 + Coeff: 0.795D-01-0.156D-01 0.107D-01 0.166D-02 0.147D+00-0.167D+00 + Coeff: 0.640D-01-0.105D+00 0.408D-01-0.322D-01 0.390D-01 0.558D-02 + Coeff: 0.211D+01-0.112D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.10D-06 MaxDP=2.34D-04 DE=-8.32D-07 OVMax= 2.55D-04 + + Cycle 91 Pass 1 IDiag 3: + E= 89.1509148672549 Delta-E= 0.000000787005 Rises=F Damp=F + DIIS: error= 6.89D-05 at cycle 91 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.89D-05 + ErrMax= 6.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-07 BMatP= 4.72D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.144D+00 0.110D+00 0.345D-01 0.117D-01-0.169D-01 0.157D-02 + Coeff-Com: -0.136D-01 0.236D-01 0.233D-01-0.656D-02 0.193D+00-0.255D+00 + Coeff-Com: 0.101D+00-0.899D-01 0.217D-01-0.178D-01 0.174D-01 0.164D-01 + Coeff-Com: -0.699D+00 0.169D+01 + Coeff: -0.144D+00 0.110D+00 0.345D-01 0.117D-01-0.169D-01 0.157D-02 + Coeff: -0.136D-01 0.236D-01 0.233D-01-0.656D-02 0.193D+00-0.255D+00 + Coeff: 0.101D+00-0.899D-01 0.217D-01-0.178D-01 0.174D-01 0.164D-01 + Coeff: -0.699D+00 0.169D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.19D-06 MaxDP=1.71D-04 DE= 7.87D-07 OVMax= 2.52D-04 + + Cycle 92 Pass 1 IDiag 3: + E= 89.1509143875464 Delta-E= -0.000000479708 Rises=F Damp=F + DIIS: error= 7.00D-05 at cycle 92 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.89D-05 + ErrMax= 7.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-07 BMatP= 4.67D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.572D+00 0.456D+00 0.135D+00-0.261D-01-0.397D-01 0.103D+00 + Coeff-Com: -0.104D+00 0.505D-01 0.239D-01 0.532D-02 0.239D+00-0.305D+00 + Coeff-Com: 0.974D-01-0.760D-01-0.162D-01 0.211D-01-0.147D-01 0.348D-01 + Coeff-Com: 0.389D+01-0.290D+01 + Coeff: -0.572D+00 0.456D+00 0.135D+00-0.261D-01-0.397D-01 0.103D+00 + Coeff: -0.104D+00 0.505D-01 0.239D-01 0.532D-02 0.239D+00-0.305D+00 + Coeff: 0.974D-01-0.760D-01-0.162D-01 0.211D-01-0.147D-01 0.348D-01 + Coeff: 0.389D+01-0.290D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.53D-06 MaxDP=4.19D-04 DE=-4.80D-07 OVMax= 6.32D-04 + + Cycle 93 Pass 1 IDiag 3: + E= 89.1509152462322 Delta-E= 0.000000858686 Rises=F Damp=F + DIIS: error= 6.70D-05 at cycle 93 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.70D-05 + ErrMax= 6.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-07 BMatP= 4.78D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.120D+00-0.108D+00-0.325D-01 0.356D-01-0.134D-01-0.517D-01 + Coeff-Com: 0.581D-01-0.101D-01 0.122D-01-0.233D-01 0.217D+00-0.195D+00 + Coeff-Com: 0.744D-01-0.136D+00 0.441D-01-0.195D-01 0.271D-01 0.974D-02 + Coeff-Com: -0.752D+00 0.174D+01 + Coeff: 0.120D+00-0.108D+00-0.325D-01 0.356D-01-0.134D-01-0.517D-01 + Coeff: 0.581D-01-0.101D-01 0.122D-01-0.233D-01 0.217D+00-0.195D+00 + Coeff: 0.744D-01-0.136D+00 0.441D-01-0.195D-01 0.271D-01 0.974D-02 + Coeff: -0.752D+00 0.174D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.70D-06 MaxDP=2.73D-04 DE= 8.59D-07 OVMax= 3.85D-04 + + Cycle 94 Pass 1 IDiag 3: + E= 89.1509149674412 Delta-E= -0.000000278791 Rises=F Damp=F + DIIS: error= 6.67D-05 at cycle 94 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.67D-05 + ErrMax= 6.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-07 BMatP= 4.54D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.191D+00 0.139D+00 0.634D-01-0.317D-01-0.345D-01 0.698D-01 + Coeff-Com: -0.416D-01 0.466D-01 0.115D-01-0.389D-01 0.259D+00-0.303D+00 + Coeff-Com: 0.894D-01-0.414D-01-0.227D-01-0.611D-04 0.522D-02 0.325D-01 + Coeff-Com: -0.545D+00 0.153D+01 + Coeff: -0.191D+00 0.139D+00 0.634D-01-0.317D-01-0.345D-01 0.698D-01 + Coeff: -0.416D-01 0.466D-01 0.115D-01-0.389D-01 0.259D+00-0.303D+00 + Coeff: 0.894D-01-0.414D-01-0.227D-01-0.611D-04 0.522D-02 0.325D-01 + Coeff: -0.545D+00 0.153D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.76D-06 MaxDP=3.13D-04 DE=-2.79D-07 OVMax= 2.82D-04 + + Cycle 95 Pass 1 IDiag 3: + E= 89.1509138998072 Delta-E= -0.000001067634 Rises=F Damp=F + DIIS: error= 6.78D-05 at cycle 95 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.67D-05 + ErrMax= 6.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-07 BMatP= 4.45D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.113D+00 0.667D-01 0.606D-01-0.334D-01-0.371D-01 0.800D-01 + Coeff-Com: -0.516D-01 0.404D-01 0.143D-01-0.198D-01 0.250D+00-0.292D+00 + Coeff-Com: 0.736D-01-0.470D-01-0.195D-01 0.588D-02 0.400D-02 0.275D-01 + Coeff-Com: 0.176D+01-0.773D+00 + Coeff: -0.113D+00 0.667D-01 0.606D-01-0.334D-01-0.371D-01 0.800D-01 + Coeff: -0.516D-01 0.404D-01 0.143D-01-0.198D-01 0.250D+00-0.292D+00 + Coeff: 0.736D-01-0.470D-01-0.195D-01 0.588D-02 0.400D-02 0.275D-01 + Coeff: 0.176D+01-0.773D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.06D-06 MaxDP=3.87D-04 DE=-1.07D-06 OVMax= 3.73D-04 + + Cycle 96 Pass 1 IDiag 3: + E= 89.1509148258219 Delta-E= 0.000000926015 Rises=F Damp=F + DIIS: error= 6.72D-05 at cycle 96 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.72D-05 + ErrMax= 6.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-07 BMatP= 4.54D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.143D+00 0.117D+00 0.112D-01 0.327D-01-0.231D-01-0.261D-01 + Coeff-Com: 0.278D-01 0.123D-01 0.108D-01-0.162D-01 0.200D+00-0.227D+00 + Coeff-Com: 0.882D-01-0.990D-01 0.299D-01-0.256D-01 0.238D-01 0.175D-01 + Coeff-Com: -0.596D+00 0.159D+01 + Coeff: -0.143D+00 0.117D+00 0.112D-01 0.327D-01-0.231D-01-0.261D-01 + Coeff: 0.278D-01 0.123D-01 0.108D-01-0.162D-01 0.200D+00-0.227D+00 + Coeff: 0.882D-01-0.990D-01 0.299D-01-0.256D-01 0.238D-01 0.175D-01 + Coeff: -0.596D+00 0.159D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.50D-06 MaxDP=1.83D-04 DE= 9.26D-07 OVMax= 2.60D-04 + + Cycle 97 Pass 1 IDiag 3: + E= 89.1509144241691 Delta-E= -0.000000401653 Rises=F Damp=F + DIIS: error= 6.85D-05 at cycle 97 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.72D-05 + ErrMax= 6.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-07 BMatP= 4.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.263D+00 0.234D+00-0.913D-02 0.740D-01-0.240D-01-0.781D-01 + Coeff-Com: 0.798D-01-0.113D-01 0.186D-02-0.174D-01 0.193D+00-0.165D+00 + Coeff-Com: 0.655D-01-0.138D+00 0.566D-01-0.295D-01 0.322D-01 0.952D-02 + Coeff-Com: 0.313D+01-0.214D+01 + Coeff: -0.263D+00 0.234D+00-0.913D-02 0.740D-01-0.240D-01-0.781D-01 + Coeff: 0.798D-01-0.113D-01 0.186D-02-0.174D-01 0.193D+00-0.165D+00 + Coeff: 0.655D-01-0.138D+00 0.566D-01-0.295D-01 0.322D-01 0.952D-02 + Coeff: 0.313D+01-0.214D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.22D-06 MaxDP=3.76D-04 DE=-4.02D-07 OVMax= 5.21D-04 + + Cycle 98 Pass 1 IDiag 3: + E= 89.1509147446550 Delta-E= 0.000000320486 Rises=F Damp=F + DIIS: error= 6.64D-05 at cycle 98 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.64D-05 + ErrMax= 6.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-07 BMatP= 4.59D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.193D-01-0.403D-01 0.321D-01-0.367D-01-0.377D-01 0.720D-01 + Coeff-Com: -0.313D-01 0.415D-01 0.109D-01-0.471D-01 0.248D+00-0.266D+00 + Coeff-Com: 0.974D-01-0.768D-01-0.131D-01 0.143D-01-0.932D-04 0.253D-01 + Coeff-Com: -0.671D+00 0.166D+01 + Coeff: 0.193D-01-0.403D-01 0.321D-01-0.367D-01-0.377D-01 0.720D-01 + Coeff: -0.313D-01 0.415D-01 0.109D-01-0.471D-01 0.248D+00-0.266D+00 + Coeff: 0.974D-01-0.768D-01-0.131D-01 0.143D-01-0.932D-04 0.253D-01 + Coeff: -0.671D+00 0.166D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.01D-06 MaxDP=4.11D-04 DE= 3.20D-07 OVMax= 3.98D-04 + + Cycle 99 Pass 1 IDiag 3: + E= 89.1509140764492 Delta-E= -0.000000668206 Rises=F Damp=F + DIIS: error= 6.62D-05 at cycle 99 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.62D-05 + ErrMax= 6.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-07 BMatP= 4.44D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.691D-01 0.474D-01 0.176D-01-0.138D-02-0.209D-01 0.520D-02 + Coeff-Com: 0.116D-01 0.255D-01 0.119D-01-0.460D-01 0.236D+00-0.255D+00 + Coeff-Com: 0.922D-01-0.770D-01 0.447D-02-0.820D-02 0.143D-01 0.212D-01 + Coeff-Com: 0.429D+00 0.560D+00 + Coeff: -0.691D-01 0.474D-01 0.176D-01-0.138D-02-0.209D-01 0.520D-02 + Coeff: 0.116D-01 0.255D-01 0.119D-01-0.460D-01 0.236D+00-0.255D+00 + Coeff: 0.922D-01-0.770D-01 0.447D-02-0.820D-02 0.143D-01 0.212D-01 + Coeff: 0.429D+00 0.560D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.07D-06 MaxDP=2.30D-04 DE=-6.68D-07 OVMax= 3.28D-04 + + Cycle 100 Pass 1 IDiag 3: + E= 89.1509134482430 Delta-E= -0.000000628206 Rises=F Damp=F + DIIS: error= 6.76D-05 at cycle 100 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.62D-05 + ErrMax= 6.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-07 BMatP= 4.43D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.189D+00 0.161D+00 0.511D-02 0.338D-01-0.184D-01-0.440D-01 + Coeff-Com: 0.598D-01 0.640D-03 0.831D-02-0.326D-01 0.199D+00-0.179D+00 + Coeff-Com: 0.595D-01-0.103D+00 0.184D-01-0.630D-02 0.223D-01 0.129D-01 + Coeff-Com: 0.291D+01-0.191D+01 + Coeff: -0.189D+00 0.161D+00 0.511D-02 0.338D-01-0.184D-01-0.440D-01 + Coeff: 0.598D-01 0.640D-03 0.831D-02-0.326D-01 0.199D+00-0.179D+00 + Coeff: 0.595D-01-0.103D+00 0.184D-01-0.630D-02 0.223D-01 0.129D-01 + Coeff: 0.291D+01-0.191D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.38D-06 MaxDP=4.57D-04 DE=-6.28D-07 OVMax= 6.19D-04 + + Cycle 101 Pass 1 IDiag 3: + E= 89.1509143601115 Delta-E= 0.000000911868 Rises=F Damp=F + DIIS: error= 6.51D-05 at cycle 101 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.51D-05 + ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-07 BMatP= 4.55D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.116D+00 0.825D-01 0.388D-01-0.197D-01-0.317D-01 0.411D-01 + Coeff-Com: -0.135D-01 0.335D-01 0.176D-01-0.553D-01 0.248D+00-0.247D+00 + Coeff-Com: 0.927D-01-0.974D-01 0.394D-02 0.989D-02 0.372D-02 0.194D-01 + Coeff-Com: -0.359D+00 0.135D+01 + Coeff: -0.116D+00 0.825D-01 0.388D-01-0.197D-01-0.317D-01 0.411D-01 + Coeff: -0.135D-01 0.335D-01 0.176D-01-0.553D-01 0.248D+00-0.247D+00 + Coeff: 0.927D-01-0.974D-01 0.394D-02 0.989D-02 0.372D-02 0.194D-01 + Coeff: -0.359D+00 0.135D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.39D-06 MaxDP=2.43D-04 DE= 9.12D-07 OVMax= 2.23D-04 + + Cycle 102 Pass 1 IDiag 3: + E= 89.1509137810654 Delta-E= -0.000000579046 Rises=F Damp=F + DIIS: error= 6.54D-05 at cycle 102 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.51D-05 + ErrMax= 6.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-07 BMatP= 4.39D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.521D-01 0.336D-01 0.117D-01 0.799D-02-0.165D-01-0.133D-01 + Coeff-Com: 0.210D-01 0.241D-01 0.205D-01-0.460D-01 0.233D+00-0.252D+00 + Coeff-Com: 0.614D-01-0.484D-01-0.203D-02-0.131D-01 0.181D-01 0.219D-01 + Coeff-Com: 0.107D+00 0.882D+00 + Coeff: -0.521D-01 0.336D-01 0.117D-01 0.799D-02-0.165D-01-0.133D-01 + Coeff: 0.210D-01 0.241D-01 0.205D-01-0.460D-01 0.233D+00-0.252D+00 + Coeff: 0.614D-01-0.484D-01-0.203D-02-0.131D-01 0.181D-01 0.219D-01 + Coeff: 0.107D+00 0.882D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.15D-06 MaxDP=2.21D-04 DE=-5.79D-07 OVMax= 3.23D-04 + + Cycle 103 Pass 1 IDiag 3: + E= 89.1509129536489 Delta-E= -0.000000827416 Rises=F Damp=F + DIIS: error= 6.68D-05 at cycle 103 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.54D-05 + ErrMax= 6.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-07 BMatP= 4.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.501D-01-0.546D-01-0.161D-01 0.497D-01-0.227D-01-0.508D-01 + Coeff-Com: 0.511D-01 0.658D-02 0.175D-01-0.212D-01 0.212D+00-0.192D+00 + Coeff-Com: -0.884D-02-0.459D-01-0.184D-02-0.593D-02 0.244D-01 0.162D-01 + Coeff-Com: 0.366D+01-0.267D+01 + Coeff: 0.501D-01-0.546D-01-0.161D-01 0.497D-01-0.227D-01-0.508D-01 + Coeff: 0.511D-01 0.658D-02 0.175D-01-0.212D-01 0.212D+00-0.192D+00 + Coeff: -0.884D-02-0.459D-01-0.184D-02-0.593D-02 0.244D-01 0.162D-01 + Coeff: 0.366D+01-0.267D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.80D-06 MaxDP=6.14D-04 DE=-8.27D-07 OVMax= 8.61D-04 + + Cycle 104 Pass 1 IDiag 3: + E= 89.1509150783349 Delta-E= 0.000002124686 Rises=F Damp=F + DIIS: error= 6.36D-05 at cycle 104 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.36D-05 + ErrMax= 6.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-07 BMatP= 4.48D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.253D+00 0.203D+00 0.399D-01 0.147D-01-0.243D-01 0.981D-02 + Coeff-Com: -0.136D-01 0.318D-01 0.294D-01-0.171D-01 0.224D+00-0.240D+00 + Coeff-Com: 0.399D-01-0.737D-01 0.124D-01 0.528D-02 0.562D-02 0.136D-01 + Coeff-Com: -0.445D+00 0.144D+01 + Coeff: -0.253D+00 0.203D+00 0.399D-01 0.147D-01-0.243D-01 0.981D-02 + Coeff: -0.136D-01 0.318D-01 0.294D-01-0.171D-01 0.224D+00-0.240D+00 + Coeff: 0.399D-01-0.737D-01 0.124D-01 0.528D-02 0.562D-02 0.136D-01 + Coeff: -0.445D+00 0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.14D-06 MaxDP=8.41D-05 DE= 2.12D-06 OVMax= 1.65D-04 + + Cycle 105 Pass 1 IDiag 3: + E= 89.1509150953661 Delta-E= 0.000000017031 Rises=F Damp=F + DIIS: error= 6.35D-05 at cycle 105 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.35D-05 + ErrMax= 6.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-07 BMatP= 4.21D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.126D+00-0.120D+00-0.132D-01-0.447D-02-0.313D-01 0.897D-02 + Coeff-Com: 0.368D-01 0.792D-02 0.268D-01-0.320D-01 0.212D+00-0.225D+00 + Coeff-Com: 0.402D-02 0.564D-02-0.276D-01-0.103D-01 0.212D-01 0.247D-01 + Coeff-Com: -0.386D+00 0.137D+01 + Coeff: 0.126D+00-0.120D+00-0.132D-01-0.447D-02-0.313D-01 0.897D-02 + Coeff: 0.368D-01 0.792D-02 0.268D-01-0.320D-01 0.212D+00-0.225D+00 + Coeff: 0.402D-02 0.564D-02-0.276D-01-0.103D-01 0.212D-01 0.247D-01 + Coeff: -0.386D+00 0.137D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.57D-06 MaxDP=2.03D-04 DE= 1.70D-08 OVMax= 3.42D-04 + + Cycle 106 Pass 1 IDiag 1: + E= 89.1509142659934 Delta-E= -0.000000829373 Rises=F Damp=F + DIIS: error= 6.47D-05 at cycle 106 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.35D-05 + ErrMax= 6.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-07 BMatP= 4.07D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.472D+00-0.418D+00-0.615D-01 0.524D-02-0.257D-01-0.159D-01 + Coeff-Com: 0.629D-01-0.511D-02 0.158D-01-0.780D-02 0.175D+00-0.154D+00 + Coeff-Com: -0.655D-01 0.225D-01-0.415D-01 0.302D-02 0.251D-01 0.207D-01 + Coeff-Com: 0.303D+01-0.204D+01 + Coeff: 0.472D+00-0.418D+00-0.615D-01 0.524D-02-0.257D-01-0.159D-01 + Coeff: 0.629D-01-0.511D-02 0.158D-01-0.780D-02 0.175D+00-0.154D+00 + Coeff: -0.655D-01 0.225D-01-0.415D-01 0.302D-02 0.251D-01 0.207D-01 + Coeff: 0.303D+01-0.204D+01 + RMSDP=6.07D-06 MaxDP=4.44D-04 DE=-8.29D-07 OVMax= 3.42D-04 + + Cycle 107 Pass 1 IDiag 3: + E= 89.1509159350162 Delta-E= 0.000001669023 Rises=F Damp=F + DIIS: error= 6.26D-05 at cycle 107 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.26D-05 + ErrMax= 6.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-07 BMatP= 4.20D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.608D+00 0.482D+00 0.137D+00-0.355D-01-0.780D-01 0.144D+00 + Coeff-Com: -0.923D-01 0.418D-01 0.329D-01-0.258D-01 0.392D+00-0.375D+00 + Coeff-Com: 0.651D-01-0.938D-01-0.315D-01 0.114D-01-0.234D-02 0.541D-01 + Coeff-Com: -0.232D+01 0.331D+01 + Coeff: -0.608D+00 0.482D+00 0.137D+00-0.355D-01-0.780D-01 0.144D+00 + Coeff: -0.923D-01 0.418D-01 0.329D-01-0.258D-01 0.392D+00-0.375D+00 + Coeff: 0.651D-01-0.938D-01-0.315D-01 0.114D-01-0.234D-02 0.541D-01 + Coeff: -0.232D+01 0.331D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.10D-05 MaxDP=8.25D-04 DE= 1.67D-06 OVMax= 1.25D-03 + + Cycle 108 Pass 1 IDiag 3: + E= 89.1509189560720 Delta-E= 0.000003021056 Rises=F Damp=F + DIIS: error= 5.91D-05 at cycle 108 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.91D-05 + ErrMax= 5.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-07 BMatP= 3.96D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.137D+00 0.107D+00 0.750D-02 0.275D-01-0.291D-01-0.104D-01 + Coeff-Com: 0.234D-01 0.109D-01 0.361D-01-0.198D-01 0.264D+00-0.241D+00 + Coeff-Com: -0.352D-01-0.108D-01-0.130D-01 0.237D-02 0.120D-01 0.145D-01 + Coeff-Com: 0.196D+00 0.794D+00 + Coeff: -0.137D+00 0.107D+00 0.750D-02 0.275D-01-0.291D-01-0.104D-01 + Coeff: 0.234D-01 0.109D-01 0.361D-01-0.198D-01 0.264D+00-0.241D+00 + Coeff: -0.352D-01-0.108D-01-0.130D-01 0.237D-02 0.120D-01 0.145D-01 + Coeff: 0.196D+00 0.794D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.35D-06 MaxDP=4.04D-04 DE= 3.02D-06 OVMax= 6.08D-04 + + Cycle 109 Pass 1 IDiag 3: + E= 89.1509175159272 Delta-E= -0.000001440145 Rises=F Damp=F + DIIS: error= 6.08D-05 at cycle 109 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.91D-05 + ErrMax= 6.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-07 BMatP= 3.81D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.638D-01 0.412D-01 0.550D-02 0.194D-01-0.281D-01-0.111D-02 + Coeff-Com: 0.157D-01 0.126D-01 0.354D-01-0.214D-01 0.258D+00-0.241D+00 + Coeff-Com: -0.375D-01 0.182D-02-0.166D-01 0.298D-02 0.113D-01 0.148D-01 + Coeff-Com: 0.499D+00 0.492D+00 + Coeff: -0.638D-01 0.412D-01 0.550D-02 0.194D-01-0.281D-01-0.111D-02 + Coeff: 0.157D-01 0.126D-01 0.354D-01-0.214D-01 0.258D+00-0.241D+00 + Coeff: -0.375D-01 0.182D-02-0.166D-01 0.298D-02 0.113D-01 0.148D-01 + Coeff: 0.499D+00 0.492D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.28D-07 MaxDP=3.17D-05 DE=-1.44D-06 OVMax= 5.13D-05 + + Cycle 110 Pass 1 IDiag 3: + E= 89.1509173947816 Delta-E= -0.000000121146 Rises=F Damp=F + DIIS: error= 6.12D-05 at cycle 110 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.08D-05 + ErrMax= 6.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-07 BMatP= 3.81D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.654D-02-0.116D-01 0.158D-01-0.104D-01-0.286D-01 0.241D-01 + Coeff-Com: 0.927D-02 0.167D-01 0.237D-01-0.305D-01 0.215D+00-0.219D+00 + Coeff-Com: 0.164D-01-0.218D-01-0.147D-01-0.181D-02 0.140D-01 0.205D-01 + Coeff-Com: -0.597D-01 0.105D+01 + Coeff: -0.654D-02-0.116D-01 0.158D-01-0.104D-01-0.286D-01 0.241D-01 + Coeff: 0.927D-02 0.167D-01 0.237D-01-0.305D-01 0.215D+00-0.219D+00 + Coeff: 0.164D-01-0.218D-01-0.147D-01-0.181D-02 0.140D-01 0.205D-01 + Coeff: -0.597D-01 0.105D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.39D-06 MaxDP=2.25D-04 DE=-1.21D-07 OVMax= 3.39D-04 + + Cycle 111 Pass 1 IDiag 3: + E= 89.1509165600382 Delta-E= -0.000000834743 Rises=F Damp=F + DIIS: error= 6.23D-05 at cycle 111 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.12D-05 + ErrMax= 6.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-07 BMatP= 3.75D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.114D+00-0.125D+00 0.128D-01-0.725D-02-0.415D-01 0.286D-01 + Coeff-Com: 0.167D-01 0.767D-02 0.271D-01-0.158D-01 0.212D+00-0.201D+00 + Coeff-Com: -0.238D-01-0.163D-01-0.245D-01 0.838D-02 0.132D-01 0.224D-01 + Coeff-Com: 0.313D+01-0.214D+01 + Coeff: 0.114D+00-0.125D+00 0.128D-01-0.725D-02-0.415D-01 0.286D-01 + Coeff: 0.167D-01 0.767D-02 0.271D-01-0.158D-01 0.212D+00-0.201D+00 + Coeff: -0.238D-01-0.163D-01-0.245D-01 0.838D-02 0.132D-01 0.224D-01 + Coeff: 0.313D+01-0.214D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.83D-06 MaxDP=5.15D-04 DE=-8.35D-07 OVMax= 7.83D-04 + + Cycle 112 Pass 1 IDiag 3: + E= 89.1509183624239 Delta-E= 0.000001802386 Rises=F Damp=F + DIIS: error= 5.99D-05 at cycle 112 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.99D-05 + ErrMax= 5.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-07 BMatP= 3.87D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.230D+00 0.185D+00 0.360D-01 0.984D-02-0.304D-01 0.138D-01 + Coeff-Com: 0.219D-02 0.170D-01 0.281D-01-0.969D-02 0.201D+00-0.192D+00 + Coeff-Com: -0.315D-02-0.495D-01 0.381D-02 0.555D-02 0.909D-02 0.137D-01 + Coeff-Com: -0.438D+00 0.143D+01 + Coeff: -0.230D+00 0.185D+00 0.360D-01 0.984D-02-0.304D-01 0.138D-01 + Coeff: 0.219D-02 0.170D-01 0.281D-01-0.969D-02 0.201D+00-0.192D+00 + Coeff: -0.315D-02-0.495D-01 0.381D-02 0.555D-02 0.909D-02 0.137D-01 + Coeff: -0.438D+00 0.143D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.87D-07 MaxDP=3.88D-05 DE= 1.80D-06 OVMax= 7.03D-05 + + Cycle 113 Pass 1 IDiag 3: + E= 89.1509183091957 Delta-E= -0.000000053228 Rises=F Damp=F + DIIS: error= 6.01D-05 at cycle 113 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.99D-05 + ErrMax= 6.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-07 BMatP= 3.67D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.127D+00-0.127D+00-0.355D-02-0.534D-02-0.287D-01 0.145D-01 + Coeff-Com: 0.216D-01 0.107D-01 0.198D-01-0.280D-01 0.207D+00-0.206D+00 + Coeff-Com: -0.143D-01 0.135D-01-0.277D-01 0.363D-03 0.157D-01 0.206D-01 + Coeff-Com: -0.337D+00 0.133D+01 + Coeff: 0.127D+00-0.127D+00-0.355D-02-0.534D-02-0.287D-01 0.145D-01 + Coeff: 0.216D-01 0.107D-01 0.198D-01-0.280D-01 0.207D+00-0.206D+00 + Coeff: -0.143D-01 0.135D-01-0.277D-01 0.363D-03 0.157D-01 0.206D-01 + Coeff: -0.337D+00 0.133D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.48D-06 MaxDP=2.22D-04 DE=-5.32D-08 OVMax= 3.28D-04 + + Cycle 114 Pass 1 IDiag 3: + E= 89.1509174976300 Delta-E= -0.000000811566 Rises=F Damp=F + DIIS: error= 6.11D-05 at cycle 114 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.01D-05 + ErrMax= 6.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-07 BMatP= 3.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.315D+00-0.296D+00-0.212D-01 0.597D-03-0.428D-01 0.136D-01 + Coeff-Com: 0.378D-01-0.893D-03 0.197D-01-0.118D-01 0.197D+00-0.176D+00 + Coeff-Com: -0.489D-01 0.889D-02-0.325D-01 0.913D-02 0.166D-01 0.207D-01 + Coeff-Com: 0.271D+01-0.172D+01 + Coeff: 0.315D+00-0.296D+00-0.212D-01 0.597D-03-0.428D-01 0.136D-01 + Coeff: 0.378D-01-0.893D-03 0.197D-01-0.118D-01 0.197D+00-0.176D+00 + Coeff: -0.489D-01 0.889D-02-0.325D-01 0.913D-02 0.166D-01 0.207D-01 + Coeff: 0.271D+01-0.172D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.55D-06 MaxDP=4.08D-04 DE=-8.12D-07 OVMax= 6.14D-04 + + Cycle 115 Pass 1 IDiag 3: + E= 89.1509189239505 Delta-E= 0.000001426321 Rises=F Damp=F + DIIS: error= 5.94D-05 at cycle 115 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.94D-05 + ErrMax= 5.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-07 BMatP= 3.74D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.263D+00 0.210D+00 0.442D-01 0.123D-01-0.330D-01 0.188D-01 + Coeff-Com: -0.358D-02 0.164D-01 0.279D-01-0.103D-01 0.205D+00-0.197D+00 + Coeff-Com: -0.305D-01-0.808D-02-0.117D-01 0.848D-02 0.625D-02 0.179D-01 + Coeff-Com: -0.554D+00 0.154D+01 + Coeff: -0.263D+00 0.210D+00 0.442D-01 0.123D-01-0.330D-01 0.188D-01 + Coeff: -0.358D-02 0.164D-01 0.279D-01-0.103D-01 0.205D+00-0.197D+00 + Coeff: -0.305D-01-0.808D-02-0.117D-01 0.848D-02 0.625D-02 0.179D-01 + Coeff: -0.554D+00 0.154D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.54D-07 MaxDP=4.46D-05 DE= 1.43D-06 OVMax= 7.45D-05 + + Cycle 116 Pass 1 IDiag 3: + E= 89.1509188896171 Delta-E= -0.000000034333 Rises=F Damp=F + DIIS: error= 5.95D-05 at cycle 116 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.94D-05 + ErrMax= 5.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-07 BMatP= 3.58D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.180D+00-0.172D+00-0.110D-01-0.474D-02-0.247D-01 0.371D-02 + Coeff-Com: 0.299D-01 0.757D-02 0.187D-01-0.265D-01 0.198D+00-0.194D+00 + Coeff-Com: -0.476D-02-0.447D-02-0.201D-01-0.225D-02 0.185D-01 0.187D-01 + Coeff-Com: -0.466D+00 0.146D+01 + Coeff: 0.180D+00-0.172D+00-0.110D-01-0.474D-02-0.247D-01 0.371D-02 + Coeff: 0.299D-01 0.757D-02 0.187D-01-0.265D-01 0.198D+00-0.194D+00 + Coeff: -0.476D-02-0.447D-02-0.201D-01-0.225D-02 0.185D-01 0.187D-01 + Coeff: -0.466D+00 0.146D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.46D-06 MaxDP=2.23D-04 DE=-3.43D-08 OVMax= 3.28D-04 + + Cycle 117 Pass 1 IDiag 3: + E= 89.1509180951307 Delta-E= -0.000000794486 Rises=F Damp=F + DIIS: error= 6.05D-05 at cycle 117 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.95D-05 + ErrMax= 6.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-07 BMatP= 3.55D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.299D+00-0.280D+00-0.224D-01 0.558D-02-0.387D-01-0.171D-03 + Coeff-Com: 0.450D-01-0.382D-02 0.192D-01-0.120D-01 0.204D+00-0.183D+00 + Coeff-Com: -0.308D-01-0.133D-01-0.205D-01 0.387D-02 0.208D-01 0.178D-01 + Coeff-Com: 0.255D+01-0.156D+01 + Coeff: 0.299D+00-0.280D+00-0.224D-01 0.558D-02-0.387D-01-0.171D-03 + Coeff: 0.450D-01-0.382D-02 0.192D-01-0.120D-01 0.204D+00-0.183D+00 + Coeff: -0.308D-01-0.133D-01-0.205D-01 0.387D-02 0.208D-01 0.178D-01 + Coeff: 0.255D+01-0.156D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.06D-06 MaxDP=3.68D-04 DE=-7.94D-07 OVMax= 5.52D-04 + + Cycle 118 Pass 1 IDiag 3: + E= 89.1509193657103 Delta-E= 0.000001270580 Rises=F Damp=F + DIIS: error= 5.90D-05 at cycle 118 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.90D-05 + ErrMax= 5.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-07 BMatP= 3.66D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.193D+00 0.148D+00 0.380D-01 0.969D-02-0.321D-01 0.153D-01 + Coeff-Com: 0.257D-02 0.129D-01 0.272D-01-0.110D-01 0.197D+00-0.185D+00 + Coeff-Com: -0.326D-01-0.927D-02-0.134D-01 0.107D-01 0.680D-02 0.176D-01 + Coeff-Com: -0.650D+00 0.164D+01 + Coeff: -0.193D+00 0.148D+00 0.380D-01 0.969D-02-0.321D-01 0.153D-01 + Coeff: 0.257D-02 0.129D-01 0.272D-01-0.110D-01 0.197D+00-0.185D+00 + Coeff: -0.326D-01-0.927D-02-0.134D-01 0.107D-01 0.680D-02 0.176D-01 + Coeff: -0.650D+00 0.164D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.42D-07 MaxDP=3.46D-05 DE= 1.27D-06 OVMax= 6.10D-05 + + Cycle 119 Pass 1 IDiag 3: + E= 89.1509193848769 Delta-E= 0.000000019167 Rises=F Damp=F + DIIS: error= 5.90D-05 at cycle 119 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.90D-05 + ErrMax= 5.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-07 BMatP= 3.51D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.193D+00-0.184D+00-0.126D-01-0.732D-02-0.294D-01 0.134D-01 + Coeff-Com: 0.279D-01 0.806D-02 0.170D-01-0.263D-01 0.207D+00-0.206D+00 + Coeff-Com: -0.903D-03-0.962D-03-0.239D-01-0.345D-02 0.199D-01 0.194D-01 + Coeff-Com: -0.829D+00 0.182D+01 + Coeff: 0.193D+00-0.184D+00-0.126D-01-0.732D-02-0.294D-01 0.134D-01 + Coeff: 0.279D-01 0.806D-02 0.170D-01-0.263D-01 0.207D+00-0.206D+00 + Coeff: -0.903D-03-0.962D-03-0.239D-01-0.345D-02 0.199D-01 0.194D-01 + Coeff: -0.829D+00 0.182D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.35D-06 MaxDP=2.10D-04 DE= 1.92D-08 OVMax= 3.14D-04 + + Cycle 120 Pass 1 IDiag 3: + E= 89.1509186352841 Delta-E= -0.000000749593 Rises=F Damp=F + DIIS: error= 5.99D-05 at cycle 120 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.90D-05 + ErrMax= 5.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-07 BMatP= 3.48D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.239D+00-0.230D+00-0.121D-01 0.659D-03-0.424D-01 0.166D-01 + Coeff-Com: 0.312D-01 0.459D-03 0.205D-01-0.141D-01 0.209D+00-0.190D+00 + Coeff-Com: -0.185D-01-0.241D-01-0.185D-01 0.228D-02 0.201D-01 0.195D-01 + Coeff-Com: 0.242D+01-0.144D+01 + Coeff: 0.239D+00-0.230D+00-0.121D-01 0.659D-03-0.424D-01 0.166D-01 + Coeff: 0.312D-01 0.459D-03 0.205D-01-0.141D-01 0.209D+00-0.190D+00 + Coeff: -0.185D-01-0.241D-01-0.185D-01 0.228D-02 0.201D-01 0.195D-01 + Coeff: 0.242D+01-0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.39D-06 MaxDP=3.08D-04 DE=-7.50D-07 OVMax= 4.56D-04 + + Cycle 121 Pass 1 IDiag 3: + E= 89.1509197016785 Delta-E= 0.000001066394 Rises=F Damp=F + DIIS: error= 5.87D-05 at cycle 121 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.87D-05 + ErrMax= 5.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-07 BMatP= 3.58D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.149D+00 0.110D+00 0.322D-01 0.642D-02-0.305D-01 0.141D-01 + Coeff-Com: 0.719D-02 0.113D-01 0.261D-01-0.134D-01 0.207D+00-0.198D+00 + Coeff-Com: -0.136D-01-0.205D-01-0.144D-01 0.634D-02 0.996D-02 0.197D-01 + Coeff-Com: -0.710D+00 0.170D+01 + Coeff: -0.149D+00 0.110D+00 0.322D-01 0.642D-02-0.305D-01 0.141D-01 + Coeff: 0.719D-02 0.113D-01 0.261D-01-0.134D-01 0.207D+00-0.198D+00 + Coeff: -0.136D-01-0.205D-01-0.144D-01 0.634D-02 0.996D-02 0.197D-01 + Coeff: -0.710D+00 0.170D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.07D-07 MaxDP=2.38D-05 DE= 1.07D-06 OVMax= 3.52D-05 + + Cycle 122 Pass 1 IDiag 3: + E= 89.1509196688339 Delta-E= -0.000000032845 Rises=F Damp=F + DIIS: error= 5.87D-05 at cycle 122 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.87D-05 + ErrMax= 5.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-07 BMatP= 3.47D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.805D-01-0.859D-01 0.107D-02-0.708D-02-0.266D-01 0.145D-01 + Coeff-Com: 0.205D-01 0.940D-02 0.176D-01-0.246D-01 0.205D+00-0.200D+00 + Coeff-Com: -0.801D-02 0.277D-02-0.237D-01 0.307D-03 0.159D-01 0.190D-01 + Coeff-Com: -0.426D+00 0.142D+01 + Coeff: 0.805D-01-0.859D-01 0.107D-02-0.708D-02-0.266D-01 0.145D-01 + Coeff: 0.205D-01 0.940D-02 0.176D-01-0.246D-01 0.205D+00-0.200D+00 + Coeff: -0.801D-02 0.277D-02-0.237D-01 0.307D-03 0.159D-01 0.190D-01 + Coeff: -0.426D+00 0.142D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.36D-06 MaxDP=2.28D-04 DE=-3.28D-08 OVMax= 3.36D-04 + + Cycle 123 Pass 1 IDiag 3: + E= 89.1509188787686 Delta-E= -0.000000790065 Rises=F Damp=F + DIIS: error= 5.97D-05 at cycle 123 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.87D-05 + ErrMax= 5.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-07 BMatP= 3.45D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.105D+00-0.109D+00 0.108D-02-0.601D-03-0.340D-01 0.915D-02 + Coeff-Com: 0.300D-01 0.940D-03 0.204D-01-0.129D-01 0.194D+00-0.177D+00 + Coeff-Com: -0.197D-01-0.181D-01-0.190D-01 0.484D-02 0.163D-01 0.188D-01 + Coeff-Com: 0.242D+01-0.143D+01 + Coeff: 0.105D+00-0.109D+00 0.108D-02-0.601D-03-0.340D-01 0.915D-02 + Coeff: 0.300D-01 0.940D-03 0.204D-01-0.129D-01 0.194D+00-0.177D+00 + Coeff: -0.197D-01-0.181D-01-0.190D-01 0.484D-02 0.163D-01 0.188D-01 + Coeff: 0.242D+01-0.143D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.68D-06 MaxDP=3.41D-04 DE=-7.90D-07 OVMax= 5.08D-04 + + Cycle 124 Pass 1 IDiag 3: + E= 89.1509200313185 Delta-E= 0.000001152550 Rises=F Damp=F + DIIS: error= 5.84D-05 at cycle 124 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.84D-05 + ErrMax= 5.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-07 BMatP= 3.56D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.851D-01 0.549D-01 0.239D-01 0.245D-02-0.273D-01 0.138D-01 + Coeff-Com: 0.964D-02 0.103D-01 0.235D-01-0.129D-01 0.193D+00-0.177D+00 + Coeff-Com: -0.338D-01-0.385D-02-0.160D-01 0.716D-02 0.109D-01 0.162D-01 + Coeff-Com: -0.761D+00 0.175D+01 + Coeff: -0.851D-01 0.549D-01 0.239D-01 0.245D-02-0.273D-01 0.138D-01 + Coeff: 0.964D-02 0.103D-01 0.235D-01-0.129D-01 0.193D+00-0.177D+00 + Coeff: -0.338D-01-0.385D-02-0.160D-01 0.716D-02 0.109D-01 0.162D-01 + Coeff: -0.761D+00 0.175D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.96D-07 MaxDP=3.27D-05 DE= 1.15D-06 OVMax= 4.97D-05 + + Cycle 125 Pass 1 IDiag 3: + E= 89.1509201240542 Delta-E= 0.000000092736 Rises=F Damp=F + DIIS: error= 5.82D-05 at cycle 125 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.82D-05 + ErrMax= 5.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-07 BMatP= 3.42D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.220D+00-0.212D+00-0.106D-01-0.915D-02-0.315D-01 0.133D-01 + Coeff-Com: 0.314D-01 0.592D-02 0.148D-01-0.253D-01 0.214D+00-0.209D+00 + Coeff-Com: -0.217D-02 0.108D-02-0.320D-01 0.583D-03 0.197D-01 0.215D-01 + Coeff-Com: -0.257D+01 0.356D+01 + Coeff: 0.220D+00-0.212D+00-0.106D-01-0.915D-02-0.315D-01 0.133D-01 + Coeff: 0.314D-01 0.592D-02 0.148D-01-0.253D-01 0.214D+00-0.209D+00 + Coeff: -0.217D-02 0.108D-02-0.320D-01 0.583D-03 0.197D-01 0.215D-01 + Coeff: -0.257D+01 0.356D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.81D-06 MaxDP=1.87D-04 DE= 9.27D-08 OVMax= 2.72D-04 + + Cycle 126 Pass 1 IDiag 3: + E= 89.1509196233683 Delta-E= -0.000000500686 Rises=F Damp=F + DIIS: error= 5.85D-05 at cycle 126 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.82D-05 + ErrMax= 5.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-07 BMatP= 3.39D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.124D+00-0.131D+00 0.971D-03-0.265D-02-0.349D-01 0.186D-01 + Coeff-Com: 0.229D-01 0.701D-02 0.169D-01-0.195D-01 0.217D+00-0.201D+00 + Coeff-Com: -0.210D-01-0.237D-03-0.294D-01 0.480D-02 0.169D-01 0.202D-01 + Coeff-Com: 0.162D+01-0.630D+00 + Coeff: 0.124D+00-0.131D+00 0.971D-03-0.265D-02-0.349D-01 0.186D-01 + Coeff: 0.229D-01 0.701D-02 0.169D-01-0.195D-01 0.217D+00-0.201D+00 + Coeff: -0.210D-01-0.237D-03-0.294D-01 0.480D-02 0.169D-01 0.202D-01 + Coeff: 0.162D+01-0.630D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.33D-06 MaxDP=9.21D-05 DE=-5.01D-07 OVMax= 1.47D-04 + + Cycle 127 Pass 1 IDiag 3: + E= 89.1509196780362 Delta-E= 0.000000054668 Rises=F Damp=F + DIIS: error= 5.88D-05 at cycle 127 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.85D-05 + ErrMax= 5.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-07 BMatP= 3.44D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.153D+00 0.121D+00 0.273D-01-0.523D-02-0.144D-01 0.966D-02 + Coeff-Com: 0.282D-02 0.179D-01 0.232D-01-0.251D-01 0.190D+00-0.199D+00 + Coeff-Com: -0.397D-02 0.566D-02-0.133D-01 0.414D-03 0.968D-02 0.154D-01 + Coeff-Com: 0.870D+00 0.121D+00 + Coeff: -0.153D+00 0.121D+00 0.273D-01-0.523D-02-0.144D-01 0.966D-02 + Coeff: 0.282D-02 0.179D-01 0.232D-01-0.251D-01 0.190D+00-0.199D+00 + Coeff: -0.397D-02 0.566D-02-0.133D-01 0.414D-03 0.968D-02 0.154D-01 + Coeff: 0.870D+00 0.121D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.58D-06 MaxDP=2.40D-04 DE= 5.47D-08 OVMax= 3.45D-04 + + Cycle 128 Pass 1 IDiag 3: + E= 89.1509188400787 Delta-E= -0.000000837957 Rises=F Damp=F + DIIS: error= 5.95D-05 at cycle 128 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.88D-05 + ErrMax= 5.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-07 BMatP= 3.45D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.201D+00 0.153D+00 0.415D-01 0.177D-02-0.353D-01 0.286D-01 + Coeff-Com: -0.234D-02 0.142D-01 0.228D-01-0.176D-01 0.240D+00-0.232D+00 + Coeff-Com: 0.728D-02-0.279D-01-0.186D-01 0.420D-02 0.118D-01 0.232D-01 + Coeff-Com: 0.187D+01-0.884D+00 + Coeff: -0.201D+00 0.153D+00 0.415D-01 0.177D-02-0.353D-01 0.286D-01 + Coeff: -0.234D-02 0.142D-01 0.228D-01-0.176D-01 0.240D+00-0.232D+00 + Coeff: 0.728D-02-0.279D-01-0.186D-01 0.420D-02 0.118D-01 0.232D-01 + Coeff: 0.187D+01-0.884D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.58D-06 MaxDP=2.17D-04 DE=-8.38D-07 OVMax= 3.11D-04 + + Cycle 129 Pass 1 IDiag 3: + E= 89.1509196495508 Delta-E= 0.000000809472 Rises=F Damp=F + DIIS: error= 5.90D-05 at cycle 129 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.90D-05 + ErrMax= 5.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-07 BMatP= 3.55D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.556D-02-0.212D-01 0.799D-02 0.594D-03-0.266D-01 0.551D-02 + Coeff-Com: 0.246D-01 0.651D-02 0.198D-01-0.224D-01 0.235D+00-0.227D+00 + Coeff-Com: 0.154D-02-0.138D-01-0.227D-01-0.101D-02 0.169D-01 0.228D-01 + Coeff-Com: -0.540D+00 0.153D+01 + Coeff: 0.556D-02-0.212D-01 0.799D-02 0.594D-03-0.266D-01 0.551D-02 + Coeff: 0.246D-01 0.651D-02 0.198D-01-0.224D-01 0.235D+00-0.227D+00 + Coeff: 0.154D-02-0.138D-01-0.227D-01-0.101D-02 0.169D-01 0.228D-01 + Coeff: -0.540D+00 0.153D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.57D-06 MaxDP=1.10D-04 DE= 8.09D-07 OVMax= 1.70D-04 + + Cycle 130 Pass 1 IDiag 3: + E= 89.1509193244819 Delta-E= -0.000000325069 Rises=F Damp=F + DIIS: error= 5.97D-05 at cycle 130 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.90D-05 + ErrMax= 5.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-07 BMatP= 3.47D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.284D+00-0.259D+00-0.330D-01 0.234D-01-0.315D-01-0.376D-01 + Coeff-Com: 0.657D-01-0.138D-01 0.250D-01-0.205D-01 0.242D+00-0.212D+00 + Coeff-Com: -0.153D-01-0.477D-01 0.816D-02-0.102D-01 0.304D-01 0.136D-01 + Coeff-Com: 0.618D+01-0.519D+01 + Coeff: 0.284D+00-0.259D+00-0.330D-01 0.234D-01-0.315D-01-0.376D-01 + Coeff: 0.657D-01-0.138D-01 0.250D-01-0.205D-01 0.242D+00-0.212D+00 + Coeff: -0.153D-01-0.477D-01 0.816D-02-0.102D-01 0.304D-01 0.136D-01 + Coeff: 0.618D+01-0.519D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.47D-06 MaxDP=5.01D-04 DE=-3.25D-07 OVMax= 7.55D-04 + + Cycle 131 Pass 1 IDiag 3: + E= 89.1509206118635 Delta-E= 0.000001287382 Rises=F Damp=F + DIIS: error= 5.68D-05 at cycle 131 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.68D-05 + ErrMax= 5.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-07 BMatP= 3.53D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.181D+00 0.136D+00 0.418D-01-0.610D-02-0.425D-01 0.457D-01 + Coeff-Com: -0.889D-02 0.280D-01 0.232D-01-0.144D-01 0.186D+00-0.187D+00 + Coeff-Com: -0.776D-02-0.439D-01 0.526D-02 0.224D-01 0.373D-03 0.965D-02 + Coeff-Com: -0.740D+00 0.173D+01 + Coeff: -0.181D+00 0.136D+00 0.418D-01-0.610D-02-0.425D-01 0.457D-01 + Coeff: -0.889D-02 0.280D-01 0.232D-01-0.144D-01 0.186D+00-0.187D+00 + Coeff: -0.776D-02-0.439D-01 0.526D-02 0.224D-01 0.373D-03 0.965D-02 + Coeff: -0.740D+00 0.173D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.67D-06 MaxDP=1.65D-04 DE= 1.29D-06 OVMax= 2.27D-04 + + Cycle 132 Pass 1 IDiag 3: + E= 89.1509207883746 Delta-E= 0.000000176511 Rises=F Damp=F + DIIS: error= 5.54D-05 at cycle 132 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.54D-05 + ErrMax= 5.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-07 BMatP= 3.32D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.201D+00-0.187D+00-0.236D-01 0.103D-01-0.334D-01-0.351D-02 + Coeff-Com: 0.448D-01-0.969D-02 0.220D-01-0.222D-01 0.155D+00-0.124D+00 + Coeff-Com: -0.824D-01 0.631D-01-0.385D-01 0.318D-02 0.208D-01 0.117D-01 + Coeff-Com: -0.123D+01 0.222D+01 + Coeff: 0.201D+00-0.187D+00-0.236D-01 0.103D-01-0.334D-01-0.351D-02 + Coeff: 0.448D-01-0.969D-02 0.220D-01-0.222D-01 0.155D+00-0.124D+00 + Coeff: -0.824D-01 0.631D-01-0.385D-01 0.318D-02 0.208D-01 0.117D-01 + Coeff: -0.123D+01 0.222D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.34D-06 MaxDP=2.97D-04 DE= 1.77D-07 OVMax= 3.37D-04 + + Cycle 133 Pass 1 IDiag 3: + E= 89.1509203009073 Delta-E= -0.000000487467 Rises=F Damp=F + DIIS: error= 5.46D-05 at cycle 133 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.46D-05 + ErrMax= 5.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-07 BMatP= 3.21D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.167D-01-0.149D-02 0.142D-01-0.548D-02-0.320D-01 0.251D-01 + Coeff-Com: 0.994D-02 0.111D-01 0.237D-01-0.229D-01 0.177D+00-0.168D+00 + Coeff-Com: -0.381D-01 0.211D-01-0.214D-01 0.105D-01 0.106D-01 0.998D-02 + Coeff-Com: 0.634D+00 0.359D+00 + Coeff: -0.167D-01-0.149D-02 0.142D-01-0.548D-02-0.320D-01 0.251D-01 + Coeff: 0.994D-02 0.111D-01 0.237D-01-0.229D-01 0.177D+00-0.168D+00 + Coeff: -0.381D-01 0.211D-01-0.214D-01 0.105D-01 0.106D-01 0.998D-02 + Coeff: 0.634D+00 0.359D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.65D-06 MaxDP=2.11D-04 DE=-4.87D-07 OVMax= 3.10D-04 + + Cycle 134 Pass 1 IDiag 3: + E= 89.1509198544527 Delta-E= -0.000000446455 Rises=F Damp=F + DIIS: error= 5.58D-05 at cycle 134 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.46D-05 + ErrMax= 5.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-07 BMatP= 3.22D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.245D+00 0.193D+00 0.604D-01-0.254D-01-0.379D-01 0.729D-01 + Coeff-Com: -0.448D-01 0.293D-01 0.394D-01-0.252D-01 0.126D+00-0.128D+00 + Coeff-Com: -0.513D-01 0.316D-01-0.155D-01 0.234D-01-0.231D-02 0.275D-02 + Coeff-Com: 0.288D+01-0.188D+01 + Coeff: -0.245D+00 0.193D+00 0.604D-01-0.254D-01-0.379D-01 0.729D-01 + Coeff: -0.448D-01 0.293D-01 0.394D-01-0.252D-01 0.126D+00-0.128D+00 + Coeff: -0.513D-01 0.316D-01-0.155D-01 0.234D-01-0.231D-02 0.275D-02 + Coeff: 0.288D+01-0.188D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.03D-06 MaxDP=3.88D-04 DE=-4.46D-07 OVMax= 5.50D-04 + + Cycle 135 Pass 1 IDiag 3: + E= 89.1509203832493 Delta-E= 0.000000528797 Rises=F Damp=F + DIIS: error= 5.29D-05 at cycle 135 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.29D-05 + ErrMax= 5.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-07 BMatP= 3.30D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.855D-01-0.828D-01-0.622D-02-0.113D-01-0.219D-01 0.785D-02 + Coeff-Com: 0.313D-01 0.396D-02 0.265D-01-0.254D-01 0.154D+00-0.136D+00 + Coeff-Com: -0.957D-01 0.727D-01-0.216D-01 0.168D-01 0.836D-02-0.572D-03 + Coeff-Com: -0.180D+00 0.118D+01 + Coeff: 0.855D-01-0.828D-01-0.622D-02-0.113D-01-0.219D-01 0.785D-02 + Coeff: 0.313D-01 0.396D-02 0.265D-01-0.254D-01 0.154D+00-0.136D+00 + Coeff: -0.957D-01 0.727D-01-0.216D-01 0.168D-01 0.836D-02-0.572D-03 + Coeff: -0.180D+00 0.118D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.61D-06 MaxDP=2.31D-04 DE= 5.29D-07 OVMax= 2.18D-04 + + Cycle 136 Pass 1 IDiag 1: + E= 89.1509197403202 Delta-E= -0.000000642929 Rises=F Damp=F + DIIS: error= 5.31D-05 at cycle 136 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.29D-05 + ErrMax= 5.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-07 BMatP= 3.20D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.560D-01-0.588D-01-0.353D-03-0.126D-01-0.222D-01 0.129D-01 + Coeff-Com: 0.245D-01 0.643D-02 0.263D-01-0.266D-01 0.163D+00-0.152D+00 + Coeff-Com: -0.781D-01 0.624D-01-0.218D-01 0.134D-01 0.904D-02 0.276D-02 + Coeff-Com: 0.821D+00 0.174D+00 + Coeff: 0.560D-01-0.588D-01-0.353D-03-0.126D-01-0.222D-01 0.129D-01 + Coeff: 0.245D-01 0.643D-02 0.263D-01-0.266D-01 0.163D+00-0.152D+00 + Coeff: -0.781D-01 0.624D-01-0.218D-01 0.134D-01 0.904D-02 0.276D-02 + Coeff: 0.821D+00 0.174D+00 + RMSDP=1.29D-06 MaxDP=9.37D-05 DE=-6.43D-07 OVMax= 2.18D-04 + + Cycle 137 Pass 1 IDiag 3: + E= 89.1509195252847 Delta-E= -0.000000215035 Rises=F Damp=F + DIIS: error= 5.36D-05 at cycle 137 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.31D-05 + ErrMax= 5.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-07 BMatP= 3.22D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.157D-01 0.192D-04 0.142D-01-0.174D-01-0.197D-01 0.233D-01 + Coeff-Com: 0.804D-02 0.130D-01 0.267D-01-0.309D-01 0.182D+00-0.183D+00 + Coeff-Com: -0.393D-01 0.410D-01-0.218D-01 0.543D-02 0.943D-02 0.112D-01 + Coeff-Com: 0.811D+00 0.182D+00 + Coeff: -0.157D-01 0.192D-04 0.142D-01-0.174D-01-0.197D-01 0.233D-01 + Coeff: 0.804D-02 0.130D-01 0.267D-01-0.309D-01 0.182D+00-0.183D+00 + Coeff: -0.393D-01 0.410D-01-0.218D-01 0.543D-02 0.943D-02 0.112D-01 + Coeff: 0.811D+00 0.182D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.28D-06 MaxDP=1.88D-04 DE=-2.15D-07 OVMax= 2.20D-04 + + Cycle 138 Pass 1 IDiag 3: + E= 89.1509189538938 Delta-E= -0.000000571391 Rises=F Damp=F + DIIS: error= 5.41D-05 at cycle 138 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.36D-05 + ErrMax= 5.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-07 BMatP= 3.23D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.193D-01-0.111D-01 0.283D-01-0.172D-01-0.398D-01 0.623D-01 + Coeff-Com: -0.169D-01 0.129D-01 0.251D-01-0.700D-02 0.218D+00-0.211D+00 + Coeff-Com: -0.722D-01 0.505D-01-0.338D-01 0.222D-01 0.653D-02 0.764D-02 + Coeff-Com: 0.529D+01-0.430D+01 + Coeff: -0.193D-01-0.111D-01 0.283D-01-0.172D-01-0.398D-01 0.623D-01 + Coeff: -0.169D-01 0.129D-01 0.251D-01-0.700D-02 0.218D+00-0.211D+00 + Coeff: -0.722D-01 0.505D-01-0.338D-01 0.222D-01 0.653D-02 0.764D-02 + Coeff: 0.529D+01-0.430D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.18D-06 MaxDP=8.05D-04 DE=-5.71D-07 OVMax= 8.41D-04 + + Cycle 139 Pass 1 IDiag 3: + E= 89.1509212346764 Delta-E= 0.000002280783 Rises=F Damp=F + DIIS: error= 5.22D-05 at cycle 139 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.22D-05 + ErrMax= 5.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-07 BMatP= 3.31D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.461D-01 0.246D-01 0.125D-01 0.239D-02-0.251D-01 0.157D-01 + Coeff-Com: 0.808D-02 0.422D-02 0.243D-01-0.617D-02 0.226D+00-0.213D+00 + Coeff-Com: -0.686D-01 0.377D-01-0.191D-01 0.127D-01 0.131D-01 0.189D-02 + Coeff-Com: -0.313D+00 0.131D+01 + Coeff: -0.461D-01 0.246D-01 0.125D-01 0.239D-02-0.251D-01 0.157D-01 + Coeff: 0.808D-02 0.422D-02 0.243D-01-0.617D-02 0.226D+00-0.213D+00 + Coeff: -0.686D-01 0.377D-01-0.191D-01 0.127D-01 0.131D-01 0.189D-02 + Coeff: -0.313D+00 0.131D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.07D-07 MaxDP=6.43D-05 DE= 2.28D-06 OVMax= 8.18D-05 + + Cycle 140 Pass 1 IDiag 3: + E= 89.1509212075389 Delta-E= -0.000000027138 Rises=F Damp=F + DIIS: error= 5.28D-05 at cycle 140 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.22D-05 + ErrMax= 5.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-07 BMatP= 3.11D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.259D-01-0.392D-01 0.116D-01-0.102D-01-0.251D-01 0.203D-01 + Coeff-Com: 0.107D-01 0.124D-01 0.215D-01-0.297D-01 0.198D+00-0.187D+00 + Coeff-Com: -0.287D-01 0.218D-01-0.257D-01 0.821D-02 0.114D-01 0.110D-01 + Coeff-Com: -0.207D-01 0.101D+01 + Coeff: 0.259D-01-0.392D-01 0.116D-01-0.102D-01-0.251D-01 0.203D-01 + Coeff: 0.107D-01 0.124D-01 0.215D-01-0.297D-01 0.198D+00-0.187D+00 + Coeff: -0.287D-01 0.218D-01-0.257D-01 0.821D-02 0.114D-01 0.110D-01 + Coeff: -0.207D-01 0.101D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.21D-06 MaxDP=2.04D-04 DE=-2.71D-08 OVMax= 3.25D-04 + + Cycle 141 Pass 1 IDiag 3: + E= 89.1509204827662 Delta-E= -0.000000724773 Rises=F Damp=F + DIIS: error= 5.37D-05 at cycle 141 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.28D-05 + ErrMax= 5.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-07 BMatP= 3.07D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.161D+00-0.166D+00 0.891D-02-0.853D-02-0.429D-01 0.322D-01 + Coeff-Com: 0.147D-01 0.502D-02 0.286D-01-0.169D-01 0.181D+00-0.163D+00 + Coeff-Com: -0.773D-01 0.417D-01-0.321D-01 0.182D-01 0.940D-02 0.937D-02 + Coeff-Com: 0.334D+01-0.235D+01 + Coeff: 0.161D+00-0.166D+00 0.891D-02-0.853D-02-0.429D-01 0.322D-01 + Coeff: 0.147D-01 0.502D-02 0.286D-01-0.169D-01 0.181D+00-0.163D+00 + Coeff: -0.773D-01 0.417D-01-0.321D-01 0.182D-01 0.940D-02 0.937D-02 + Coeff: 0.334D+01-0.235D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.16D-06 MaxDP=5.08D-04 DE=-7.25D-07 OVMax= 8.22D-04 + + Cycle 142 Pass 1 IDiag 3: + E= 89.1509221939687 Delta-E= 0.000001711202 Rises=F Damp=F + DIIS: error= 5.14D-05 at cycle 142 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.14D-05 + ErrMax= 5.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-07 BMatP= 3.17D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.190D+00 0.150D+00 0.304D-01 0.484D-02-0.337D-01 0.219D-01 + Coeff-Com: 0.551D-02 0.113D-01 0.310D-01-0.156D-01 0.180D+00-0.168D+00 + Coeff-Com: -0.316D-01-0.121D-01-0.455D-02 0.189D-01 0.148D-02 0.557D-02 + Coeff-Com: -0.318D+00 0.131D+01 + Coeff: -0.190D+00 0.150D+00 0.304D-01 0.484D-02-0.337D-01 0.219D-01 + Coeff: 0.551D-02 0.113D-01 0.310D-01-0.156D-01 0.180D+00-0.168D+00 + Coeff: -0.316D-01-0.121D-01-0.455D-02 0.189D-01 0.148D-02 0.557D-02 + Coeff: -0.318D+00 0.131D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.03D-07 MaxDP=5.79D-05 DE= 1.71D-06 OVMax= 8.58D-05 + + Cycle 143 Pass 1 IDiag 3: + E= 89.1509220107737 Delta-E= -0.000000183195 Rises=F Damp=F + DIIS: error= 5.17D-05 at cycle 143 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.14D-05 + ErrMax= 5.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-07 BMatP= 3.00D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.734D-01-0.790D-01 0.319D-02-0.811D-02-0.269D-01 0.157D-01 + Coeff-Com: 0.189D-01 0.991D-02 0.200D-01-0.273D-01 0.181D+00-0.165D+00 + Coeff-Com: -0.415D-01 0.303D-01-0.314D-01 0.132D-01 0.114D-01 0.981D-02 + Coeff-Com: 0.320D-01 0.961D+00 + Coeff: 0.734D-01-0.790D-01 0.319D-02-0.811D-02-0.269D-01 0.157D-01 + Coeff: 0.189D-01 0.991D-02 0.200D-01-0.273D-01 0.181D+00-0.165D+00 + Coeff: -0.415D-01 0.303D-01-0.314D-01 0.132D-01 0.114D-01 0.981D-02 + Coeff: 0.320D-01 0.961D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.20D-06 MaxDP=1.99D-04 DE=-1.83D-07 OVMax= 3.15D-04 + + Cycle 144 Pass 1 IDiag 3: + E= 89.1509213119107 Delta-E= -0.000000698863 Rises=F Damp=F + DIIS: error= 5.25D-05 at cycle 144 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.17D-05 + ErrMax= 5.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-07 BMatP= 2.97D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.294D+00-0.274D+00-0.192D-01-0.685D-02-0.432D-01 0.175D-01 + Coeff-Com: 0.401D-01-0.209D-02 0.224D-01-0.176D-01 0.156D+00-0.130D+00 + Coeff-Com: -0.865D-01 0.519D-01-0.408D-01 0.238D-01 0.109D-01 0.802D-02 + Coeff-Com: 0.298D+01-0.199D+01 + Coeff: 0.294D+00-0.274D+00-0.192D-01-0.685D-02-0.432D-01 0.175D-01 + Coeff: 0.401D-01-0.209D-02 0.224D-01-0.176D-01 0.156D+00-0.130D+00 + Coeff: -0.865D-01 0.519D-01-0.408D-01 0.238D-01 0.109D-01 0.802D-02 + Coeff: 0.298D+01-0.199D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.99D-06 MaxDP=4.18D-04 DE=-6.99D-07 OVMax= 6.73D-04 + + Cycle 145 Pass 1 IDiag 3: + E= 89.1509227165088 Delta-E= 0.000001404598 Rises=F Damp=F + DIIS: error= 5.08D-05 at cycle 145 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.08D-05 + ErrMax= 5.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-07 BMatP= 3.06D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.176D+00 0.135D+00 0.351D-01 0.160D-02-0.358D-01 0.282D-01 + Coeff-Com: -0.155D-03 0.132D-01 0.297D-01-0.158D-01 0.161D+00-0.148D+00 + Coeff-Com: -0.440D-01 0.506D-02-0.140D-01 0.206D-01 0.229D-02 0.704D-02 + Coeff-Com: -0.455D+00 0.145D+01 + Coeff: -0.176D+00 0.135D+00 0.351D-01 0.160D-02-0.358D-01 0.282D-01 + Coeff: -0.155D-03 0.132D-01 0.297D-01-0.158D-01 0.161D+00-0.148D+00 + Coeff: -0.440D-01 0.506D-02-0.140D-01 0.206D-01 0.229D-02 0.704D-02 + Coeff: -0.455D+00 0.145D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.76D-07 MaxDP=2.66D-05 DE= 1.40D-06 OVMax= 4.17D-05 + + Cycle 146 Pass 1 IDiag 3: + E= 89.1509226441458 Delta-E= -0.000000072363 Rises=F Damp=F + DIIS: error= 5.09D-05 at cycle 146 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.08D-05 + ErrMax= 5.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-07 BMatP= 2.92D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.119D+00-0.119D+00-0.213D-02-0.691D-02-0.279D-01 0.134D-01 + Coeff-Com: 0.224D-01 0.929D-02 0.183D-01-0.275D-01 0.171D+00-0.157D+00 + Coeff-Com: -0.431D-01 0.360D-01-0.345D-01 0.118D-01 0.131D-01 0.111D-01 + Coeff-Com: -0.166D+00 0.116D+01 + Coeff: 0.119D+00-0.119D+00-0.213D-02-0.691D-02-0.279D-01 0.134D-01 + Coeff: 0.224D-01 0.929D-02 0.183D-01-0.275D-01 0.171D+00-0.157D+00 + Coeff: -0.431D-01 0.360D-01-0.345D-01 0.118D-01 0.131D-01 0.111D-01 + Coeff: -0.166D+00 0.116D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.33D-06 MaxDP=2.01D-04 DE=-7.24D-08 OVMax= 3.15D-04 + + Cycle 147 Pass 1 IDiag 3: + E= 89.1509219434529 Delta-E= -0.000000700693 Rises=F Damp=F + DIIS: error= 5.19D-05 at cycle 147 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.09D-05 + ErrMax= 5.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-07 BMatP= 2.89D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.310D+00-0.288D+00-0.225D-01 0.202D-02-0.485D-01 0.155D-01 + Coeff-Com: 0.421D-01-0.596D-02 0.221D-01-0.169D-01 0.155D+00-0.126D+00 + Coeff-Com: -0.772D-01 0.393D-01-0.367D-01 0.200D-01 0.146D-01 0.851D-02 + Coeff-Com: 0.288D+01-0.189D+01 + Coeff: 0.310D+00-0.288D+00-0.225D-01 0.202D-02-0.485D-01 0.155D-01 + Coeff: 0.421D-01-0.596D-02 0.221D-01-0.169D-01 0.155D+00-0.126D+00 + Coeff: -0.772D-01 0.393D-01-0.367D-01 0.200D-01 0.146D-01 0.851D-02 + Coeff: 0.288D+01-0.189D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.95D-06 MaxDP=4.04D-04 DE=-7.01D-07 OVMax= 6.46D-04 + + Cycle 148 Pass 1 IDiag 3: + E= 89.1509232986564 Delta-E= 0.000001355203 Rises=F Damp=F + DIIS: error= 5.01D-05 at cycle 148 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.01D-05 + ErrMax= 5.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-07 BMatP= 2.99D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.148D+00 0.111D+00 0.324D-01 0.164D-02-0.373D-01 0.259D-01 + Coeff-Com: 0.583D-02 0.106D-01 0.289D-01-0.168D-01 0.155D+00-0.140D+00 + Coeff-Com: -0.552D-01 0.223D-01-0.246D-01 0.254D-01 0.325D-03 0.908D-02 + Coeff-Com: -0.446D+00 0.144D+01 + Coeff: -0.148D+00 0.111D+00 0.324D-01 0.164D-02-0.373D-01 0.259D-01 + Coeff: 0.583D-02 0.106D-01 0.289D-01-0.168D-01 0.155D+00-0.140D+00 + Coeff: -0.552D-01 0.223D-01-0.246D-01 0.254D-01 0.325D-03 0.908D-02 + Coeff: -0.446D+00 0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.99D-07 MaxDP=2.91D-05 DE= 1.36D-06 OVMax= 4.62D-05 + + Cycle 149 Pass 1 IDiag 3: + E= 89.1509232068738 Delta-E= -0.000000091783 Rises=F Damp=F + DIIS: error= 5.02D-05 at cycle 149 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.01D-05 + ErrMax= 5.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-07 BMatP= 2.85D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.940D-01-0.982D-01 0.266D-02-0.650D-02-0.268D-01 0.130D-01 + Coeff-Com: 0.193D-01 0.106D-01 0.192D-01-0.274D-01 0.171D+00-0.155D+00 + Coeff-Com: -0.416D-01 0.290D-01-0.313D-01 0.117D-01 0.127D-01 0.109D-01 + Coeff-Com: -0.101D+00 0.109D+01 + Coeff: 0.940D-01-0.982D-01 0.266D-02-0.650D-02-0.268D-01 0.130D-01 + Coeff: 0.193D-01 0.106D-01 0.192D-01-0.274D-01 0.171D+00-0.155D+00 + Coeff: -0.416D-01 0.290D-01-0.313D-01 0.117D-01 0.127D-01 0.109D-01 + Coeff: -0.101D+00 0.109D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.30D-06 MaxDP=2.01D-04 DE=-9.18D-08 OVMax= 3.14D-04 + + Cycle 150 Pass 1 IDiag 3: + E= 89.1509225157788 Delta-E= -0.000000691095 Rises=F Damp=F + DIIS: error= 5.11D-05 at cycle 150 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.02D-05 + ErrMax= 5.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-07 BMatP= 2.83D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.245D+00-0.234D+00-0.100D-01-0.109D-02-0.439D-01 0.155D-01 + Coeff-Com: 0.345D-01-0.222D-02 0.227D-01-0.180D-01 0.162D+00-0.136D+00 + Coeff-Com: -0.651D-01 0.276D-01-0.312D-01 0.177D-01 0.140D-01 0.939D-02 + Coeff-Com: 0.273D+01-0.174D+01 + Coeff: 0.245D+00-0.234D+00-0.100D-01-0.109D-02-0.439D-01 0.155D-01 + Coeff: 0.345D-01-0.222D-02 0.227D-01-0.180D-01 0.162D+00-0.136D+00 + Coeff: -0.651D-01 0.276D-01-0.312D-01 0.177D-01 0.140D-01 0.939D-02 + Coeff: 0.273D+01-0.174D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.46D-06 MaxDP=3.68D-04 DE=-6.91D-07 OVMax= 5.87D-04 + + Cycle 151 Pass 1 IDiag 3: + E= 89.1509237418304 Delta-E= 0.000001226052 Rises=F Damp=F + DIIS: error= 4.96D-05 at cycle 151 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.96D-05 + ErrMax= 4.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-07 BMatP= 2.92D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.100D+00 0.697D-01 0.262D-01 0.132D-02-0.324D-01 0.217D-01 + Coeff-Com: 0.624D-02 0.106D-01 0.277D-01-0.191D-01 0.136D+00-0.115D+00 + Coeff-Com: -0.584D-01 0.219D-01-0.241D-01 0.227D-01 0.264D-02 0.883D-02 + Coeff-Com: -0.524D+00 0.152D+01 + Coeff: -0.100D+00 0.697D-01 0.262D-01 0.132D-02-0.324D-01 0.217D-01 + Coeff: 0.624D-02 0.106D-01 0.277D-01-0.191D-01 0.136D+00-0.115D+00 + Coeff: -0.584D-01 0.219D-01-0.241D-01 0.227D-01 0.264D-02 0.883D-02 + Coeff: -0.524D+00 0.152D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.71D-07 MaxDP=1.83D-05 DE= 1.23D-06 OVMax= 3.94D-05 + + Cycle 152 Pass 1 IDiag 3: + E= 89.1509236989014 Delta-E= -0.000000042929 Rises=F Damp=F + DIIS: error= 4.97D-05 at cycle 152 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.96D-05 + ErrMax= 4.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-07 BMatP= 2.80D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.103D+00-0.107D+00 0.177D-02-0.754D-02-0.290D-01 0.163D-01 + Coeff-Com: 0.193D-01 0.104D-01 0.200D-01-0.283D-01 0.178D+00-0.166D+00 + Coeff-Com: -0.397D-01 0.340D-01-0.342D-01 0.112D-01 0.130D-01 0.122D-01 + Coeff-Com: -0.279D+00 0.127D+01 + Coeff: 0.103D+00-0.107D+00 0.177D-02-0.754D-02-0.290D-01 0.163D-01 + Coeff: 0.193D-01 0.104D-01 0.200D-01-0.283D-01 0.178D+00-0.166D+00 + Coeff: -0.397D-01 0.340D-01-0.342D-01 0.112D-01 0.130D-01 0.122D-01 + Coeff: -0.279D+00 0.127D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.35D-06 MaxDP=1.99D-04 DE=-4.29D-08 OVMax= 3.11D-04 + + Cycle 153 Pass 1 IDiag 3: + E= 89.1509230138045 Delta-E= -0.000000685097 Rises=F Damp=F + DIIS: error= 5.05D-05 at cycle 153 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.97D-05 + ErrMax= 5.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-07 BMatP= 2.78D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.225D+00-0.217D+00-0.740D-02-0.168D-02-0.466D-01 0.212D-01 + Coeff-Com: 0.317D-01-0.592D-03 0.232D-01-0.204D-01 0.167D+00-0.145D+00 + Coeff-Com: -0.610D-01 0.302D-01-0.338D-01 0.176D-01 0.144D-01 0.105D-01 + Coeff-Com: 0.266D+01-0.167D+01 + Coeff: 0.225D+00-0.217D+00-0.740D-02-0.168D-02-0.466D-01 0.212D-01 + Coeff: 0.317D-01-0.592D-03 0.232D-01-0.204D-01 0.167D+00-0.145D+00 + Coeff: -0.610D-01 0.302D-01-0.338D-01 0.176D-01 0.144D-01 0.105D-01 + Coeff: 0.266D+01-0.167D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.33D-06 MaxDP=3.50D-04 DE=-6.85D-07 OVMax= 5.57D-04 + + Cycle 154 Pass 1 IDiag 3: + E= 89.1509241817466 Delta-E= 0.000001167942 Rises=F Damp=F + DIIS: error= 4.91D-05 at cycle 154 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.91D-05 + ErrMax= 4.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-07 BMatP= 2.86D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.856D-01 0.563D-01 0.244D-01 0.932D-04-0.361D-01 0.265D-01 + Coeff-Com: 0.743D-02 0.979D-02 0.285D-01-0.198D-01 0.148D+00-0.130D+00 + Coeff-Com: -0.578D-01 0.289D-01-0.292D-01 0.230D-01 0.323D-02 0.102D-01 + Coeff-Com: -0.536D+00 0.153D+01 + Coeff: -0.856D-01 0.563D-01 0.244D-01 0.932D-04-0.361D-01 0.265D-01 + Coeff: 0.743D-02 0.979D-02 0.285D-01-0.198D-01 0.148D+00-0.130D+00 + Coeff: -0.578D-01 0.289D-01-0.292D-01 0.230D-01 0.323D-02 0.102D-01 + Coeff: -0.536D+00 0.153D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.43D-07 MaxDP=1.65D-05 DE= 1.17D-06 OVMax= 3.18D-05 + + Cycle 155 Pass 1 IDiag 3: + E= 89.1509241305166 Delta-E= -0.000000051230 Rises=F Damp=F + DIIS: error= 4.92D-05 at cycle 155 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.91D-05 + ErrMax= 4.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-07 BMatP= 2.75D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.897D-01-0.949D-01 0.357D-02-0.675D-02-0.280D-01 0.147D-01 + Coeff-Com: 0.191D-01 0.109D-01 0.201D-01-0.286D-01 0.171D+00-0.156D+00 + Coeff-Com: -0.399D-01 0.300D-01-0.325D-01 0.112D-01 0.128D-01 0.120D-01 + Coeff-Com: -0.254D+00 0.125D+01 + Coeff: 0.897D-01-0.949D-01 0.357D-02-0.675D-02-0.280D-01 0.147D-01 + Coeff: 0.191D-01 0.109D-01 0.201D-01-0.286D-01 0.171D+00-0.156D+00 + Coeff: -0.399D-01 0.300D-01-0.325D-01 0.112D-01 0.128D-01 0.120D-01 + Coeff: -0.254D+00 0.125D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.35D-06 MaxDP=2.00D-04 DE=-5.12D-08 OVMax= 3.12D-04 + + Cycle 156 Pass 1 IDiag 3: + E= 89.1509234494924 Delta-E= -0.000000681024 Rises=F Damp=F + DIIS: error= 5.00D-05 at cycle 156 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.92D-05 + ErrMax= 5.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-07 BMatP= 2.73D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.172D+00-0.171D+00-0.683D-03-0.283D-02-0.438D-01 0.194D-01 + Coeff-Com: 0.302D-01 0.879D-03 0.236D-01-0.215D-01 0.169D+00-0.148D+00 + Coeff-Com: -0.504D-01 0.187D-01-0.284D-01 0.156D-01 0.140D-01 0.108D-01 + Coeff-Com: 0.254D+01-0.154D+01 + Coeff: 0.172D+00-0.171D+00-0.683D-03-0.283D-02-0.438D-01 0.194D-01 + Coeff: 0.302D-01 0.879D-03 0.236D-01-0.215D-01 0.169D+00-0.148D+00 + Coeff: -0.504D-01 0.187D-01-0.284D-01 0.156D-01 0.140D-01 0.108D-01 + Coeff: 0.254D+01-0.154D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.97D-06 MaxDP=3.25D-04 DE=-6.81D-07 OVMax= 5.15D-04 + + Cycle 157 Pass 1 IDiag 3: + E= 89.1509245254292 Delta-E= 0.000001075937 Rises=F Damp=F + DIIS: error= 4.87D-05 at cycle 157 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.87D-05 + ErrMax= 4.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-07 BMatP= 2.81D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.417D-01 0.184D-01 0.186D-01-0.143D-02-0.336D-01 0.236D-01 + Coeff-Com: 0.108D-01 0.960D-02 0.269D-01-0.210D-01 0.143D+00-0.123D+00 + Coeff-Com: -0.602D-01 0.295D-01-0.293D-01 0.226D-01 0.380D-02 0.103D-01 + Coeff-Com: -0.612D+00 0.160D+01 + Coeff: -0.417D-01 0.184D-01 0.186D-01-0.143D-02-0.336D-01 0.236D-01 + Coeff: 0.108D-01 0.960D-02 0.269D-01-0.210D-01 0.143D+00-0.123D+00 + Coeff: -0.602D-01 0.295D-01-0.293D-01 0.226D-01 0.380D-02 0.103D-01 + Coeff: -0.612D+00 0.160D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.71D-07 MaxDP=1.80D-05 DE= 1.08D-06 OVMax= 3.26D-05 + + Cycle 158 Pass 1 IDiag 3: + E= 89.1509245142697 Delta-E= -0.000000011159 Rises=F Damp=F + DIIS: error= 4.87D-05 at cycle 158 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.87D-05 + ErrMax= 4.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-07 BMatP= 2.71D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.829D-01-0.889D-01 0.382D-02-0.840D-02-0.285D-01 0.175D-01 + Coeff-Com: 0.188D-01 0.109D-01 0.201D-01-0.293D-01 0.173D+00-0.161D+00 + Coeff-Com: -0.392D-01 0.364D-01-0.366D-01 0.108D-01 0.130D-01 0.131D-01 + Coeff-Com: -0.495D+00 0.149D+01 + Coeff: 0.829D-01-0.889D-01 0.382D-02-0.840D-02-0.285D-01 0.175D-01 + Coeff: 0.188D-01 0.109D-01 0.201D-01-0.293D-01 0.173D+00-0.161D+00 + Coeff: -0.392D-01 0.364D-01-0.366D-01 0.108D-01 0.130D-01 0.131D-01 + Coeff: -0.495D+00 0.149D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.36D-06 MaxDP=1.97D-04 DE=-1.12D-08 OVMax= 3.05D-04 + + Cycle 159 Pass 1 IDiag 3: + E= 89.1509238459612 Delta-E= -0.000000668309 Rises=F Damp=F + DIIS: error= 4.96D-05 at cycle 159 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.87D-05 + ErrMax= 4.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-07 BMatP= 2.69D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.154D+00-0.155D+00-0.103D-02-0.273D-02-0.418D-01 0.208D-01 + Coeff-Com: 0.281D-01 0.215D-02 0.236D-01-0.232D-01 0.171D+00-0.150D+00 + Coeff-Com: -0.508D-01 0.223D-01-0.312D-01 0.154D-01 0.140D-01 0.119D-01 + Coeff-Com: 0.247D+01-0.148D+01 + Coeff: 0.154D+00-0.155D+00-0.103D-02-0.273D-02-0.418D-01 0.208D-01 + Coeff: 0.281D-01 0.215D-02 0.236D-01-0.232D-01 0.171D+00-0.150D+00 + Coeff: -0.508D-01 0.223D-01-0.312D-01 0.154D-01 0.140D-01 0.119D-01 + Coeff: 0.247D+01-0.148D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.76D-06 MaxDP=3.04D-04 DE=-6.68D-07 OVMax= 4.77D-04 + + Cycle 160 Pass 1 IDiag 3: + E= 89.1509248527227 Delta-E= 0.000001006762 Rises=F Damp=F + DIIS: error= 4.84D-05 at cycle 160 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.84D-05 + ErrMax= 4.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-07 BMatP= 2.77D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.462D-01 0.213D-01 0.204D-01-0.218D-02-0.334D-01 0.258D-01 + Coeff-Com: 0.708D-02 0.109D-01 0.281D-01-0.240D-01 0.153D+00-0.134D+00 + Coeff-Com: -0.545D-01 0.293D-01-0.322D-01 0.224D-01 0.490D-02 0.109D-01 + Coeff-Com: -0.626D+00 0.162D+01 + Coeff: -0.462D-01 0.213D-01 0.204D-01-0.218D-02-0.334D-01 0.258D-01 + Coeff: 0.708D-02 0.109D-01 0.281D-01-0.240D-01 0.153D+00-0.134D+00 + Coeff: -0.545D-01 0.293D-01-0.322D-01 0.224D-01 0.490D-02 0.109D-01 + Coeff: -0.626D+00 0.162D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.68D-07 MaxDP=1.46D-05 DE= 1.01D-06 OVMax= 2.80D-05 + + Cycle 161 Pass 1 IDiag 3: + E= 89.1509248176299 Delta-E= -0.000000035093 Rises=F Damp=F + DIIS: error= 4.85D-05 at cycle 161 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.84D-05 + ErrMax= 4.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-07 BMatP= 2.67D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.753D-01-0.823D-01 0.483D-02-0.802D-02-0.272D-01 0.154D-01 + Coeff-Com: 0.191D-01 0.110D-01 0.208D-01-0.292D-01 0.169D+00-0.155D+00 + Coeff-Com: -0.401D-01 0.330D-01-0.340D-01 0.111D-01 0.121D-01 0.129D-01 + Coeff-Com: -0.360D+00 0.135D+01 + Coeff: 0.753D-01-0.823D-01 0.483D-02-0.802D-02-0.272D-01 0.154D-01 + Coeff: 0.191D-01 0.110D-01 0.208D-01-0.292D-01 0.169D+00-0.155D+00 + Coeff: -0.401D-01 0.330D-01-0.340D-01 0.111D-01 0.121D-01 0.129D-01 + Coeff: -0.360D+00 0.135D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.36D-06 MaxDP=2.00D-04 DE=-3.51D-08 OVMax= 3.11D-04 + + Cycle 162 Pass 1 IDiag 3: + E= 89.1509241448975 Delta-E= -0.000000672732 Rises=F Damp=F + DIIS: error= 4.93D-05 at cycle 162 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.85D-05 + ErrMax= 4.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-07 BMatP= 2.66D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.122D+00-0.127D+00 0.333D-02-0.279D-02-0.409D-01 0.207D-01 + Coeff-Com: 0.252D-01 0.392D-02 0.252D-01-0.252D-01 0.168D+00-0.149D+00 + Coeff-Com: -0.410D-01 0.127D-01-0.270D-01 0.148D-01 0.127D-01 0.119D-01 + Coeff-Com: 0.238D+01-0.139D+01 + Coeff: 0.122D+00-0.127D+00 0.333D-02-0.279D-02-0.409D-01 0.207D-01 + Coeff: 0.252D-01 0.392D-02 0.252D-01-0.252D-01 0.168D+00-0.149D+00 + Coeff: -0.410D-01 0.127D-01-0.270D-01 0.148D-01 0.127D-01 0.119D-01 + Coeff: 0.238D+01-0.139D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.54D-06 MaxDP=2.91D-04 DE=-6.73D-07 OVMax= 4.59D-04 + + Cycle 163 Pass 1 IDiag 3: + E= 89.1509251029647 Delta-E= 0.000000958067 Rises=F Damp=F + DIIS: error= 4.82D-05 at cycle 163 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.82D-05 + ErrMax= 4.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-07 BMatP= 2.74D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.104D-01-0.831D-02 0.139D-01-0.366D-02-0.305D-01 0.203D-01 + Coeff-Com: 0.138D-01 0.990D-02 0.270D-01-0.243D-01 0.149D+00-0.130D+00 + Coeff-Com: -0.492D-01 0.208D-01-0.268D-01 0.196D-01 0.627D-02 0.103D-01 + Coeff-Com: -0.697D+00 0.169D+01 + Coeff: -0.104D-01-0.831D-02 0.139D-01-0.366D-02-0.305D-01 0.203D-01 + Coeff: 0.138D-01 0.990D-02 0.270D-01-0.243D-01 0.149D+00-0.130D+00 + Coeff: -0.492D-01 0.208D-01-0.268D-01 0.196D-01 0.627D-02 0.103D-01 + Coeff: -0.697D+00 0.169D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.30D-07 MaxDP=1.61D-05 DE= 9.58D-07 OVMax= 2.76D-05 + + Cycle 164 Pass 1 IDiag 3: + E= 89.1509251109464 Delta-E= 0.000000007982 Rises=F Damp=F + DIIS: error= 4.81D-05 at cycle 164 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.81D-05 + ErrMax= 4.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-07 BMatP= 2.64D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.688D-01-0.776D-01 0.704D-02-0.922D-02-0.312D-01 0.221D-01 + Coeff-Com: 0.169D-01 0.112D-01 0.205D-01-0.301D-01 0.174D+00-0.159D+00 + Coeff-Com: -0.519D-01 0.533D-01-0.446D-01 0.130D-01 0.113D-01 0.147D-01 + Coeff-Com: -0.882D+00 0.187D+01 + Coeff: 0.688D-01-0.776D-01 0.704D-02-0.922D-02-0.312D-01 0.221D-01 + Coeff: 0.169D-01 0.112D-01 0.205D-01-0.301D-01 0.174D+00-0.159D+00 + Coeff: -0.519D-01 0.533D-01-0.446D-01 0.130D-01 0.113D-01 0.147D-01 + Coeff: -0.882D+00 0.187D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.35D-06 MaxDP=1.92D-04 DE= 7.98D-09 OVMax= 2.97D-04 + + Cycle 165 Pass 1 IDiag 3: + E= 89.1509244625458 Delta-E= -0.000000648401 Rises=F Damp=F + DIIS: error= 4.89D-05 at cycle 165 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.81D-05 + ErrMax= 4.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-07 BMatP= 2.63D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.106D+00-0.114D+00 0.661D-02-0.473D-02-0.437D-01 0.280D-01 + Coeff-Com: 0.224D-01 0.403D-02 0.254D-01-0.265D-01 0.172D+00-0.150D+00 + Coeff-Com: -0.602D-01 0.405D-01-0.397D-01 0.176D-01 0.114D-01 0.138D-01 + Coeff-Com: 0.231D+01-0.132D+01 + Coeff: 0.106D+00-0.114D+00 0.661D-02-0.473D-02-0.437D-01 0.280D-01 + Coeff: 0.224D-01 0.403D-02 0.254D-01-0.265D-01 0.172D+00-0.150D+00 + Coeff: -0.602D-01 0.405D-01-0.397D-01 0.176D-01 0.114D-01 0.138D-01 + Coeff: 0.231D+01-0.132D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.23D-06 MaxDP=2.58D-04 DE=-6.48D-07 OVMax= 3.99D-04 + + Cycle 166 Pass 1 IDiag 1: + E= 89.1509253184731 Delta-E= 0.000000855927 Rises=F Damp=F + DIIS: error= 4.80D-05 at cycle 166 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.80D-05 + ErrMax= 4.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 2.71D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.180D-01-0.444D-02 0.193D-01-0.529D-02-0.345D-01 0.264D-01 + Coeff-Com: 0.103D-01 0.103D-01 0.266D-01-0.253D-01 0.170D+00-0.154D+00 + Coeff-Com: -0.428D-01 0.214D-01-0.299D-01 0.185D-01 0.660D-02 0.128D-01 + Coeff-Com: -0.740D+00 0.173D+01 + Coeff: -0.180D-01-0.444D-02 0.193D-01-0.529D-02-0.345D-01 0.264D-01 + Coeff: 0.103D-01 0.103D-01 0.266D-01-0.253D-01 0.170D+00-0.154D+00 + Coeff: -0.428D-01 0.214D-01-0.299D-01 0.185D-01 0.660D-02 0.128D-01 + Coeff: -0.740D+00 0.173D+01 + RMSDP=1.76D-07 MaxDP=9.30D-06 DE= 8.56D-07 OVMax= 3.99D-04 + + Cycle 167 Pass 1 IDiag 3: + E= 89.1509252947162 Delta-E= -0.000000023757 Rises=F Damp=F + DIIS: error= 4.80D-05 at cycle 167 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.80D-05 + ErrMax= 4.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 2.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.287D-01-0.408D-01 0.853D-02-0.761D-02-0.285D-01 0.192D-01 + Coeff-Com: 0.168D-01 0.112D-01 0.215D-01-0.303D-01 0.165D+00-0.148D+00 + Coeff-Com: -0.504D-01 0.457D-01-0.402D-01 0.144D-01 0.966D-02 0.134D-01 + Coeff-Com: -0.138D+00 0.113D+01 + Coeff: 0.287D-01-0.408D-01 0.853D-02-0.761D-02-0.285D-01 0.192D-01 + Coeff: 0.168D-01 0.112D-01 0.215D-01-0.303D-01 0.165D+00-0.148D+00 + Coeff: -0.504D-01 0.457D-01-0.402D-01 0.144D-01 0.966D-02 0.134D-01 + Coeff: -0.138D+00 0.113D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.26D-06 MaxDP=2.00D-04 DE=-2.38D-08 OVMax= 3.16D-04 + + Cycle 168 Pass 1 IDiag 3: + E= 89.1509246335308 Delta-E= -0.000000661185 Rises=F Damp=F + DIIS: error= 4.88D-05 at cycle 168 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.80D-05 + ErrMax= 4.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-07 BMatP= 2.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.531D-01-0.636D-01 0.632D-02-0.250D-02-0.377D-01 0.185D-01 + Coeff-Com: 0.264D-01 0.489D-02 0.254D-01-0.268D-01 0.164D+00-0.142D+00 + Coeff-Com: -0.569D-01 0.329D-01-0.351D-01 0.193D-01 0.886D-02 0.128D-01 + Coeff-Com: 0.243D+01-0.144D+01 + Coeff: 0.531D-01-0.636D-01 0.632D-02-0.250D-02-0.377D-01 0.185D-01 + Coeff: 0.264D-01 0.489D-02 0.254D-01-0.268D-01 0.164D+00-0.142D+00 + Coeff: -0.569D-01 0.329D-01-0.351D-01 0.193D-01 0.886D-02 0.128D-01 + Coeff: 0.243D+01-0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.58D-06 MaxDP=2.95D-04 DE=-6.61D-07 OVMax= 4.72D-04 + + Cycle 169 Pass 1 IDiag 3: + E= 89.1509255957935 Delta-E= 0.000000962263 Rises=F Damp=F + DIIS: error= 4.77D-05 at cycle 169 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.77D-05 + ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-07 BMatP= 2.69D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.121D-01-0.584D-02 0.124D-01-0.415D-02-0.325D-01 0.210D-01 + Coeff-Com: 0.176D-01 0.996D-02 0.267D-01-0.261D-01 0.145D+00-0.124D+00 + Coeff-Com: -0.606D-01 0.363D-01-0.350D-01 0.234D-01 0.412D-02 0.115D-01 + Coeff-Com: -0.725D+00 0.172D+01 + Coeff: -0.121D-01-0.584D-02 0.124D-01-0.415D-02-0.325D-01 0.210D-01 + Coeff: 0.176D-01 0.996D-02 0.267D-01-0.261D-01 0.145D+00-0.124D+00 + Coeff: -0.606D-01 0.363D-01-0.350D-01 0.234D-01 0.412D-02 0.115D-01 + Coeff: -0.725D+00 0.172D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.87D-07 MaxDP=1.81D-05 DE= 9.62D-07 OVMax= 2.79D-05 + + Cycle 170 Pass 1 IDiag 3: + E= 89.1509256389099 Delta-E= 0.000000043116 Rises=F Damp=F + DIIS: error= 4.76D-05 at cycle 170 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.76D-05 + ErrMax= 4.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-07 BMatP= 2.60D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.757D-01-0.857D-01 0.105D-01-0.976D-02-0.314D-01 0.216D-01 + Coeff-Com: 0.153D-01 0.114D-01 0.203D-01-0.312D-01 0.175D+00-0.158D+00 + Coeff-Com: -0.454D-01 0.430D-01-0.399D-01 0.793D-02 0.139D-01 0.153D-01 + Coeff-Com: -0.174D+01 0.273D+01 + Coeff: 0.757D-01-0.857D-01 0.105D-01-0.976D-02-0.314D-01 0.216D-01 + Coeff: 0.153D-01 0.114D-01 0.203D-01-0.312D-01 0.175D+00-0.158D+00 + Coeff: -0.454D-01 0.430D-01-0.399D-01 0.793D-02 0.139D-01 0.153D-01 + Coeff: -0.174D+01 0.273D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.27D-06 MaxDP=2.06D-04 DE= 4.31D-08 OVMax= 3.21D-04 + + Cycle 171 Pass 1 IDiag 3: + E= 89.1509250679592 Delta-E= -0.000000570951 Rises=F Damp=F + DIIS: error= 4.81D-05 at cycle 171 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.76D-05 + ErrMax= 4.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-07 BMatP= 2.58D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.107D+00-0.116D+00 0.900D-02-0.695D-02-0.438D-01 0.289D-01 + Coeff-Com: 0.227D-01 0.567D-02 0.240D-01-0.317D-01 0.183D+00-0.158D+00 + Coeff-Com: -0.516D-01 0.352D-01-0.427D-01 0.174D-01 0.123D-01 0.151D-01 + Coeff-Com: 0.213D+01-0.114D+01 + Coeff: 0.107D+00-0.116D+00 0.900D-02-0.695D-02-0.438D-01 0.289D-01 + Coeff: 0.227D-01 0.567D-02 0.240D-01-0.317D-01 0.183D+00-0.158D+00 + Coeff: -0.516D-01 0.352D-01-0.427D-01 0.174D-01 0.123D-01 0.151D-01 + Coeff: 0.213D+01-0.114D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.34D-06 MaxDP=2.06D-04 DE=-5.71D-07 OVMax= 3.33D-04 + + Cycle 172 Pass 1 IDiag 3: + E= 89.1509256464096 Delta-E= 0.000000578450 Rises=F Damp=F + DIIS: error= 4.77D-05 at cycle 172 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.77D-05 + ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-07 BMatP= 2.64D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.256D-01 0.399D-03 0.221D-01-0.567D-02-0.411D-01 0.319D-01 + Coeff-Com: 0.121D-01 0.109D-01 0.247D-01-0.329D-01 0.190D+00-0.173D+00 + Coeff-Com: -0.268D-01 0.182D-01-0.370D-01 0.158D-01 0.911D-02 0.167D-01 + Coeff-Com: -0.719D+00 0.171D+01 + Coeff: -0.256D-01 0.399D-03 0.221D-01-0.567D-02-0.411D-01 0.319D-01 + Coeff: 0.121D-01 0.109D-01 0.247D-01-0.329D-01 0.190D+00-0.173D+00 + Coeff: -0.268D-01 0.182D-01-0.370D-01 0.158D-01 0.911D-02 0.167D-01 + Coeff: -0.719D+00 0.171D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.12D-06 MaxDP=8.38D-05 DE= 5.78D-07 OVMax= 1.38D-04 + + Cycle 173 Pass 1 IDiag 3: + E= 89.1509254056573 Delta-E= -0.000000240752 Rises=F Damp=F + DIIS: error= 4.82D-05 at cycle 173 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.77D-05 + ErrMax= 4.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 2.59D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.232D+00 0.175D+00 0.528D-01 0.138D-02-0.515D-01 0.538D-01 + Coeff-Com: -0.170D-01 0.221D-01 0.290D-01-0.173D-01 0.162D+00-0.156D+00 + Coeff-Com: -0.309D-01 0.199D-02-0.226D-01 0.218D-01 0.278D-02 0.121D-01 + Coeff-Com: 0.518D+01-0.418D+01 + Coeff: -0.232D+00 0.175D+00 0.528D-01 0.138D-02-0.515D-01 0.538D-01 + Coeff: -0.170D-01 0.221D-01 0.290D-01-0.173D-01 0.162D+00-0.156D+00 + Coeff: -0.309D-01 0.199D-02-0.226D-01 0.218D-01 0.278D-02 0.121D-01 + Coeff: 0.518D+01-0.418D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.95D-06 MaxDP=2.34D-04 DE=-2.41D-07 OVMax= 3.86D-04 + + Cycle 174 Pass 1 IDiag 3: + E= 89.1509259954946 Delta-E= 0.000000589837 Rises=F Damp=F + DIIS: error= 4.66D-05 at cycle 174 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.66D-05 + ErrMax= 4.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-07 BMatP= 2.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.858D-01-0.829D-01-0.677D-02 0.572D-02-0.368D-01 0.145D-01 + Coeff-Com: 0.185D-01 0.128D-01 0.232D-01-0.855D-02 0.718D-01-0.406D-01 + Coeff-Com: -0.125D+00 0.667D-01-0.229D-01 0.209D-01 0.641D-02 0.150D-02 + Coeff-Com: -0.130D+01 0.229D+01 + Coeff: 0.858D-01-0.829D-01-0.677D-02 0.572D-02-0.368D-01 0.145D-01 + Coeff: 0.185D-01 0.128D-01 0.232D-01-0.855D-02 0.718D-01-0.406D-01 + Coeff: -0.125D+00 0.667D-01-0.229D-01 0.209D-01 0.641D-02 0.150D-02 + Coeff: -0.130D+01 0.229D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.06D-06 MaxDP=1.30D-04 DE= 5.90D-07 OVMax= 2.07D-04 + + Cycle 175 Pass 1 IDiag 3: + E= 89.1509261301262 Delta-E= 0.000000134632 Rises=F Damp=F + DIIS: error= 4.54D-05 at cycle 175 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.54D-05 + ErrMax= 4.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 2.54D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.205D-01-0.213D-01 0.510D-01-0.205D-01-0.377D-01 0.617D-01 + Coeff-Com: -0.292D-01 0.147D-01 0.283D-01-0.103D-02 0.176D+00-0.166D+00 + Coeff-Com: -0.826D-01 0.553D-01-0.383D-01 0.219D-01 0.430D-02 0.974D-02 + Coeff-Com: -0.175D+01 0.274D+01 + Coeff: -0.205D-01-0.213D-01 0.510D-01-0.205D-01-0.377D-01 0.617D-01 + Coeff: -0.292D-01 0.147D-01 0.283D-01-0.103D-02 0.176D+00-0.166D+00 + Coeff: -0.826D-01 0.553D-01-0.383D-01 0.219D-01 0.430D-02 0.974D-02 + Coeff: -0.175D+01 0.274D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.22D-06 MaxDP=2.97D-04 DE= 1.35D-07 OVMax= 4.02D-04 + + Cycle 176 Pass 1 IDiag 3: + E= 89.1509257712814 Delta-E= -0.000000358845 Rises=F Damp=F + DIIS: error= 4.40D-05 at cycle 176 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.40D-05 + ErrMax= 4.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-07 BMatP= 2.48D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.749D-02-0.587D-02 0.883D-02-0.150D-03-0.245D-01 0.140D-01 + Coeff-Com: 0.105D-01 0.450D-02 0.272D-01-0.823D-02 0.120D+00-0.971D-01 + Coeff-Com: -0.984D-01 0.612D-01-0.265D-01 0.137D-01 0.108D-01 0.199D-02 + Coeff-Com: 0.355D+00 0.640D+00 + Coeff: -0.749D-02-0.587D-02 0.883D-02-0.150D-03-0.245D-01 0.140D-01 + Coeff: 0.105D-01 0.450D-02 0.272D-01-0.823D-02 0.120D+00-0.971D-01 + Coeff: -0.984D-01 0.612D-01-0.265D-01 0.137D-01 0.108D-01 0.199D-02 + Coeff: 0.355D+00 0.640D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.43D-06 MaxDP=1.98D-04 DE=-3.59D-07 OVMax= 3.27D-04 + + Cycle 177 Pass 1 IDiag 3: + E= 89.1509252812439 Delta-E= -0.000000490038 Rises=F Damp=F + DIIS: error= 4.52D-05 at cycle 177 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.40D-05 + ErrMax= 4.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-07 BMatP= 2.47D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.105D+00 0.967D-01-0.858D-02 0.256D-01-0.201D-01-0.165D-01 + Coeff-Com: 0.282D-01-0.720D-02 0.357D-01 0.895D-02 0.273D-01 0.144D-01 + Coeff-Com: -0.162D+00 0.800D-01-0.961D-02 0.798D-02 0.168D-01-0.104D-01 + Coeff-Com: 0.255D+01-0.155D+01 + Coeff: -0.105D+00 0.967D-01-0.858D-02 0.256D-01-0.201D-01-0.165D-01 + Coeff: 0.282D-01-0.720D-02 0.357D-01 0.895D-02 0.273D-01 0.144D-01 + Coeff: -0.162D+00 0.800D-01-0.961D-02 0.798D-02 0.168D-01-0.104D-01 + Coeff: 0.255D+01-0.155D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.11D-06 MaxDP=3.18D-04 DE=-4.90D-07 OVMax= 5.33D-04 + + Cycle 178 Pass 1 IDiag 3: + E= 89.1509259268169 Delta-E= 0.000000645573 Rises=F Damp=F + DIIS: error= 4.33D-05 at cycle 178 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.33D-05 + ErrMax= 4.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-07 BMatP= 2.54D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.353D-01-0.441D-01 0.160D-01-0.220D-01-0.245D-01 0.434D-01 + Coeff-Com: -0.134D-01 0.796D-02 0.410D-01 0.565D-02 0.394D-01-0.221D-01 + Coeff-Com: -0.140D+00 0.798D-01-0.240D-01 0.226D-01 0.794D-02-0.720D-02 + Coeff-Com: -0.571D+00 0.157D+01 + Coeff: 0.353D-01-0.441D-01 0.160D-01-0.220D-01-0.245D-01 0.434D-01 + Coeff: -0.134D-01 0.796D-02 0.410D-01 0.565D-02 0.394D-01-0.221D-01 + Coeff: -0.140D+00 0.798D-01-0.240D-01 0.226D-01 0.794D-02-0.720D-02 + Coeff: -0.571D+00 0.157D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.97D-06 MaxDP=1.88D-04 DE= 6.46D-07 OVMax= 2.07D-04 + + Cycle 179 Pass 1 IDiag 3: + E= 89.1509256997697 Delta-E= -0.000000227047 Rises=F Damp=F + DIIS: error= 4.29D-05 at cycle 179 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.29D-05 + ErrMax= 4.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-07 BMatP= 2.45D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.404D-01-0.480D-01 0.164D-02-0.674D-02-0.202D-01 0.173D-01 + Coeff-Com: 0.145D-01-0.685D-03 0.186D-01-0.696D-02 0.134D+00-0.106D+00 + Coeff-Com: -0.907D-01 0.550D-01-0.220D-01 0.102D-01 0.119D-01 0.146D-02 + Coeff-Com: -0.651D-01 0.106D+01 + Coeff: 0.404D-01-0.480D-01 0.164D-02-0.674D-02-0.202D-01 0.173D-01 + Coeff: 0.145D-01-0.685D-03 0.186D-01-0.696D-02 0.134D+00-0.106D+00 + Coeff: -0.907D-01 0.550D-01-0.220D-01 0.102D-01 0.119D-01 0.146D-02 + Coeff: -0.651D-01 0.106D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.87D-06 MaxDP=2.07D-04 DE=-2.27D-07 OVMax= 2.78D-04 + + Cycle 180 Pass 1 IDiag 3: + E= 89.1509250885028 Delta-E= -0.000000611267 Rises=F Damp=F + DIIS: error= 4.38D-05 at cycle 180 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.29D-05 + ErrMax= 4.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 2.42D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.116D+00-0.117D+00-0.145D-01 0.165D-01-0.335D-01 0.339D-02 + Coeff-Com: 0.397D-01-0.151D-01 0.172D-01 0.142D-01 0.960D-01-0.606D-01 + Coeff-Com: -0.122D+00 0.483D-01-0.634D-02 0.639D-02 0.194D-01-0.659D-02 + Coeff-Com: 0.301D+01-0.201D+01 + Coeff: 0.116D+00-0.117D+00-0.145D-01 0.165D-01-0.335D-01 0.339D-02 + Coeff: 0.397D-01-0.151D-01 0.172D-01 0.142D-01 0.960D-01-0.606D-01 + Coeff: -0.122D+00 0.483D-01-0.634D-02 0.639D-02 0.194D-01-0.659D-02 + Coeff: 0.301D+01-0.201D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.75D-06 MaxDP=4.22D-04 DE=-6.11D-07 OVMax= 5.99D-04 + + Cycle 181 Pass 1 IDiag 3: + E= 89.1509263479584 Delta-E= 0.000001259456 Rises=F Damp=F + DIIS: error= 4.21D-05 at cycle 181 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.21D-05 + ErrMax= 4.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-07 BMatP= 2.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.635D-01 0.358D-01 0.296D-01-0.114D-01-0.370D-01 0.520D-01 + Coeff-Com: -0.185D-01 0.388D-02 0.342D-01 0.554D-02 0.128D+00-0.115D+00 + Coeff-Com: -0.106D+00 0.678D-01-0.276D-01 0.245D-01 0.133D-02-0.536D-03 + Coeff-Com: -0.517D+00 0.151D+01 + Coeff: -0.635D-01 0.358D-01 0.296D-01-0.114D-01-0.370D-01 0.520D-01 + Coeff: -0.185D-01 0.388D-02 0.342D-01 0.554D-02 0.128D+00-0.115D+00 + Coeff: -0.106D+00 0.678D-01-0.276D-01 0.245D-01 0.133D-02-0.536D-03 + Coeff: -0.517D+00 0.151D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.54D-07 MaxDP=3.93D-05 DE= 1.26D-06 OVMax= 6.75D-05 + + Cycle 182 Pass 1 IDiag 3: + E= 89.1509264082906 Delta-E= 0.000000060332 Rises=F Damp=F + DIIS: error= 4.20D-05 at cycle 182 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.20D-05 + ErrMax= 4.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-07 BMatP= 2.38D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D+00-0.127D+00-0.859D-02-0.326D-02-0.180D-01-0.110D-02 + Coeff-Com: 0.315D-01 0.825D-03 0.558D-02-0.229D-01 0.164D+00-0.142D+00 + Coeff-Com: -0.386D-01 0.332D-01-0.295D-01 0.101D-01 0.143D-01 0.570D-02 + Coeff-Com: -0.397D+00 0.139D+01 + Coeff: 0.131D+00-0.127D+00-0.859D-02-0.326D-02-0.180D-01-0.110D-02 + Coeff: 0.315D-01 0.825D-03 0.558D-02-0.229D-01 0.164D+00-0.142D+00 + Coeff: -0.386D-01 0.332D-01-0.295D-01 0.101D-01 0.143D-01 0.570D-02 + Coeff: -0.397D+00 0.139D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.94D-06 MaxDP=1.77D-04 DE= 6.03D-08 OVMax= 2.85D-04 + + Cycle 183 Pass 1 IDiag 3: + E= 89.1509258542137 Delta-E= -0.000000554077 Rises=F Damp=F + DIIS: error= 4.29D-05 at cycle 183 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.20D-05 + ErrMax= 4.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-07 BMatP= 2.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.362D+00-0.337D+00-0.330D-01 0.116D-01-0.423D-01 0.162D-02 + Coeff-Com: 0.533D-01-0.149D-01 0.104D-01-0.627D-02 0.145D+00-0.110D+00 + Coeff-Com: -0.750D-01 0.259D-01-0.214D-01 0.120D-01 0.201D-01-0.340D-03 + Coeff-Com: 0.304D+01-0.204D+01 + Coeff: 0.362D+00-0.337D+00-0.330D-01 0.116D-01-0.423D-01 0.162D-02 + Coeff: 0.533D-01-0.149D-01 0.104D-01-0.627D-02 0.145D+00-0.110D+00 + Coeff: -0.750D-01 0.259D-01-0.214D-01 0.120D-01 0.201D-01-0.340D-03 + Coeff: 0.304D+01-0.204D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.40D-06 MaxDP=3.55D-04 DE=-5.54D-07 OVMax= 5.70D-04 + + Cycle 184 Pass 1 IDiag 3: + E= 89.1509269840981 Delta-E= 0.000001129884 Rises=F Damp=F + DIIS: error= 4.11D-05 at cycle 184 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.11D-05 + ErrMax= 4.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-07 BMatP= 2.41D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.186D+00 0.143D+00 0.411D-01-0.599D-02-0.358D-01 0.413D-01 + Coeff-Com: -0.110D-01 0.929D-02 0.245D-01-0.662D-02 0.160D+00-0.144D+00 + Coeff-Com: -0.712D-01 0.430D-01-0.273D-01 0.281D-01-0.162D-02 0.377D-02 + Coeff-Com: -0.431D+00 0.143D+01 + Coeff: -0.186D+00 0.143D+00 0.411D-01-0.599D-02-0.358D-01 0.413D-01 + Coeff: -0.110D-01 0.929D-02 0.245D-01-0.662D-02 0.160D+00-0.144D+00 + Coeff: -0.712D-01 0.430D-01-0.273D-01 0.281D-01-0.162D-02 0.377D-02 + Coeff: -0.431D+00 0.143D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.05D-07 MaxDP=4.19D-05 DE= 1.13D-06 OVMax= 5.35D-05 + + Cycle 185 Pass 1 IDiag 3: + E= 89.1509268883337 Delta-E= -0.000000095764 Rises=F Damp=F + DIIS: error= 4.13D-05 at cycle 185 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.11D-05 + ErrMax= 4.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-07 BMatP= 2.31D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.114D+00-0.111D+00-0.506D-02-0.687D-02-0.190D-01 0.627D-02 + Coeff-Com: 0.227D-01 0.107D-02 0.124D-01-0.171D-01 0.151D+00-0.127D+00 + Coeff-Com: -0.632D-01 0.484D-01-0.312D-01 0.134D-01 0.122D-01 0.429D-02 + Coeff-Com: -0.493D-01 0.104D+01 + Coeff: 0.114D+00-0.111D+00-0.506D-02-0.687D-02-0.190D-01 0.627D-02 + Coeff: 0.227D-01 0.107D-02 0.124D-01-0.171D-01 0.151D+00-0.127D+00 + Coeff: -0.632D-01 0.484D-01-0.312D-01 0.134D-01 0.122D-01 0.429D-02 + Coeff: -0.493D-01 0.104D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.94D-06 MaxDP=1.87D-04 DE=-9.58D-08 OVMax= 2.70D-04 + + Cycle 186 Pass 1 IDiag 3: + E= 89.1509263095995 Delta-E= -0.000000578734 Rises=F Damp=F + DIIS: error= 4.22D-05 at cycle 186 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.13D-05 + ErrMax= 4.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-07 BMatP= 2.29D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.313D+00-0.283D+00-0.338D-01 0.252D-02-0.347D-01-0.772D-03 + Coeff-Com: 0.506D-01-0.129D-01 0.130D-01-0.625D-02 0.126D+00-0.919D-01 + Coeff-Com: -0.857D-01 0.420D-01-0.252D-01 0.152D-01 0.162D-01 0.559D-03 + Coeff-Com: 0.281D+01-0.181D+01 + Coeff: 0.313D+00-0.283D+00-0.338D-01 0.252D-02-0.347D-01-0.772D-03 + Coeff: 0.506D-01-0.129D-01 0.130D-01-0.625D-02 0.126D+00-0.919D-01 + Coeff: -0.857D-01 0.420D-01-0.252D-01 0.152D-01 0.162D-01 0.559D-03 + Coeff: 0.281D+01-0.181D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.12D-06 MaxDP=3.44D-04 DE=-5.79D-07 OVMax= 5.32D-04 + + Cycle 187 Pass 1 IDiag 3: + E= 89.1509273794172 Delta-E= 0.000001069818 Rises=F Damp=F + DIIS: error= 4.06D-05 at cycle 187 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.06D-05 + ErrMax= 4.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-07 BMatP= 2.36D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.120D+00 0.870D-01 0.311D-01-0.140D-02-0.342D-01 0.337D-01 + Coeff-Com: -0.496D-02 0.642D-02 0.227D-01-0.708D-02 0.143D+00-0.122D+00 + Coeff-Com: -0.823D-01 0.527D-01-0.306D-01 0.260D-01 0.964D-03 0.400D-02 + Coeff-Com: -0.509D+00 0.150D+01 + Coeff: -0.120D+00 0.870D-01 0.311D-01-0.140D-02-0.342D-01 0.337D-01 + Coeff: -0.496D-02 0.642D-02 0.227D-01-0.708D-02 0.143D+00-0.122D+00 + Coeff: -0.823D-01 0.527D-01-0.306D-01 0.260D-01 0.964D-03 0.400D-02 + Coeff: -0.509D+00 0.150D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.33D-07 MaxDP=1.86D-05 DE= 1.07D-06 OVMax= 3.49D-05 + + Cycle 188 Pass 1 IDiag 3: + E= 89.1509273496949 Delta-E= -0.000000029722 Rises=F Damp=F + DIIS: error= 4.07D-05 at cycle 188 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.06D-05 + ErrMax= 4.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-07 BMatP= 2.26D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.130D+00-0.126D+00-0.466D-02-0.958D-02-0.209D-01 0.976D-02 + Coeff-Com: 0.224D-01 0.336D-02 0.104D-01-0.196D-01 0.147D+00-0.129D+00 + Coeff-Com: -0.480D-01 0.422D-01-0.325D-01 0.129D-01 0.124D-01 0.606D-02 + Coeff-Com: -0.260D+00 0.125D+01 + Coeff: 0.130D+00-0.126D+00-0.466D-02-0.958D-02-0.209D-01 0.976D-02 + Coeff: 0.224D-01 0.336D-02 0.104D-01-0.196D-01 0.147D+00-0.129D+00 + Coeff: -0.480D-01 0.422D-01-0.325D-01 0.129D-01 0.124D-01 0.606D-02 + Coeff: -0.260D+00 0.125D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.02D-06 MaxDP=1.87D-04 DE=-2.97D-08 OVMax= 2.66D-04 + + Cycle 189 Pass 1 IDiag 3: + E= 89.1509267751708 Delta-E= -0.000000574524 Rises=F Damp=F + DIIS: error= 4.16D-05 at cycle 189 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.07D-05 + ErrMax= 4.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-07 BMatP= 2.24D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.294D+00-0.273D+00-0.216D-01 0.173D-03-0.415D-01 0.152D-01 + Coeff-Com: 0.361D-01-0.831D-02 0.142D-01-0.101D-01 0.132D+00-0.104D+00 + Coeff-Com: -0.673D-01 0.328D-01-0.279D-01 0.167D-01 0.149D-01 0.347D-02 + Coeff-Com: 0.275D+01-0.176D+01 + Coeff: 0.294D+00-0.273D+00-0.216D-01 0.173D-03-0.415D-01 0.152D-01 + Coeff: 0.361D-01-0.831D-02 0.142D-01-0.101D-01 0.132D+00-0.104D+00 + Coeff: -0.673D-01 0.328D-01-0.279D-01 0.167D-01 0.149D-01 0.347D-02 + Coeff: 0.275D+01-0.176D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.07D-06 MaxDP=3.35D-04 DE=-5.75D-07 OVMax= 5.08D-04 + + Cycle 190 Pass 1 IDiag 3: + E= 89.1509278063222 Delta-E= 0.000001031151 Rises=F Damp=F + DIIS: error= 4.01D-05 at cycle 190 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.01D-05 + ErrMax= 4.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 2.31D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.110D+00 0.777D-01 0.301D-01-0.383D-02-0.358D-01 0.350D-01 + Coeff-Com: -0.230D-02 0.805D-02 0.209D-01-0.948D-02 0.143D+00-0.128D+00 + Coeff-Com: -0.553D-01 0.290D-01-0.240D-01 0.225D-01 0.306D-02 0.496D-02 + Coeff-Com: -0.496D+00 0.149D+01 + Coeff: -0.110D+00 0.777D-01 0.301D-01-0.383D-02-0.358D-01 0.350D-01 + Coeff: -0.230D-02 0.805D-02 0.209D-01-0.948D-02 0.143D+00-0.128D+00 + Coeff: -0.553D-01 0.290D-01-0.240D-01 0.225D-01 0.306D-02 0.496D-02 + Coeff: -0.496D+00 0.149D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.63D-07 MaxDP=2.17D-05 DE= 1.03D-06 OVMax= 2.89D-05 + + Cycle 191 Pass 1 IDiag 3: + E= 89.1509277501700 Delta-E= -0.000000056152 Rises=F Damp=F + DIIS: error= 4.02D-05 at cycle 191 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.01D-05 + ErrMax= 4.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-07 BMatP= 2.22D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.962D-01-0.963D-01-0.493D-03-0.892D-02-0.207D-01 0.104D-01 + Coeff-Com: 0.195D-01 0.391D-02 0.127D-01-0.199D-01 0.147D+00-0.125D+00 + Coeff-Com: -0.599D-01 0.512D-01-0.361D-01 0.159D-01 0.105D-01 0.608D-02 + Coeff-Com: -0.126D+00 0.112D+01 + Coeff: 0.962D-01-0.963D-01-0.493D-03-0.892D-02-0.207D-01 0.104D-01 + Coeff: 0.195D-01 0.391D-02 0.127D-01-0.199D-01 0.147D+00-0.125D+00 + Coeff: -0.599D-01 0.512D-01-0.361D-01 0.159D-01 0.105D-01 0.608D-02 + Coeff: -0.126D+00 0.112D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.98D-06 MaxDP=1.86D-04 DE=-5.62D-08 OVMax= 2.68D-04 + + Cycle 192 Pass 1 IDiag 3: + E= 89.1509271802015 Delta-E= -0.000000569969 Rises=F Damp=F + DIIS: error= 4.11D-05 at cycle 192 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.02D-05 + ErrMax= 4.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-07 BMatP= 2.20D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.207D+00-0.195D+00-0.131D-01-0.995D-03-0.397D-01 0.149D-01 + Coeff-Com: 0.333D-01-0.632D-02 0.168D-01-0.127D-01 0.130D+00-0.998D-01 + Coeff-Com: -0.751D-01 0.420D-01-0.322D-01 0.194D-01 0.125D-01 0.394D-02 + Coeff-Com: 0.265D+01-0.165D+01 + Coeff: 0.207D+00-0.195D+00-0.131D-01-0.995D-03-0.397D-01 0.149D-01 + Coeff: 0.333D-01-0.632D-02 0.168D-01-0.127D-01 0.130D+00-0.998D-01 + Coeff: -0.751D-01 0.420D-01-0.322D-01 0.194D-01 0.125D-01 0.394D-02 + Coeff: 0.265D+01-0.165D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.77D-06 MaxDP=3.13D-04 DE=-5.70D-07 OVMax= 4.76D-04 + + Cycle 193 Pass 1 IDiag 3: + E= 89.1509281417975 Delta-E= 0.000000961596 Rises=F Damp=F + DIIS: error= 3.98D-05 at cycle 193 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.98D-05 + ErrMax= 3.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-07 BMatP= 2.27D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.562D-01 0.321D-01 0.225D-01-0.594D-02-0.324D-01 0.317D-01 + Coeff-Com: 0.633D-03 0.838D-02 0.209D-01-0.128D-01 0.137D+00-0.117D+00 + Coeff-Com: -0.650D-01 0.390D-01-0.290D-01 0.233D-01 0.440D-02 0.412D-02 + Coeff-Com: -0.562D+00 0.156D+01 + Coeff: -0.562D-01 0.321D-01 0.225D-01-0.594D-02-0.324D-01 0.317D-01 + Coeff: 0.633D-03 0.838D-02 0.209D-01-0.128D-01 0.137D+00-0.117D+00 + Coeff: -0.650D-01 0.390D-01-0.290D-01 0.233D-01 0.440D-02 0.412D-02 + Coeff: -0.562D+00 0.156D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.41D-07 MaxDP=1.38D-05 DE= 9.62D-07 OVMax= 2.23D-05 + + Cycle 194 Pass 1 IDiag 3: + E= 89.1509281221088 Delta-E= -0.000000019689 Rises=F Damp=F + DIIS: error= 3.98D-05 at cycle 194 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.98D-05 + ErrMax= 3.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 2.18D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.991D-01-0.991D-01-0.122D-02-0.658D-02-0.226D-01 0.992D-02 + Coeff-Com: 0.208D-01 0.466D-02 0.126D-01-0.213D-01 0.143D+00-0.125D+00 + Coeff-Com: -0.569D-01 0.534D-01-0.379D-01 0.156D-01 0.101D-01 0.760D-02 + Coeff-Com: -0.326D+00 0.132D+01 + Coeff: 0.991D-01-0.991D-01-0.122D-02-0.658D-02-0.226D-01 0.992D-02 + Coeff: 0.208D-01 0.466D-02 0.126D-01-0.213D-01 0.143D+00-0.125D+00 + Coeff: -0.569D-01 0.534D-01-0.379D-01 0.156D-01 0.101D-01 0.760D-02 + Coeff: -0.326D+00 0.132D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.03D-06 MaxDP=1.85D-04 DE=-1.97D-08 OVMax= 2.63D-04 + + Cycle 195 Pass 1 IDiag 3: + E= 89.1509275576473 Delta-E= -0.000000564462 Rises=F Damp=F + DIIS: error= 4.07D-05 at cycle 195 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.98D-05 + ErrMax= 4.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-07 BMatP= 2.17D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.206D+00-0.196D+00-0.114D-01 0.350D-03-0.400D-01 0.172D-01 + Coeff-Com: 0.297D-01-0.423D-02 0.166D-01-0.146D-01 0.129D+00-0.101D+00 + Coeff-Com: -0.790D-01 0.544D-01-0.396D-01 0.219D-01 0.107D-01 0.604D-02 + Coeff-Com: 0.258D+01-0.159D+01 + Coeff: 0.206D+00-0.196D+00-0.114D-01 0.350D-03-0.400D-01 0.172D-01 + Coeff: 0.297D-01-0.423D-02 0.166D-01-0.146D-01 0.129D+00-0.101D+00 + Coeff: -0.790D-01 0.544D-01-0.396D-01 0.219D-01 0.107D-01 0.604D-02 + Coeff: 0.258D+01-0.159D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.64D-06 MaxDP=3.01D-04 DE=-5.64D-07 OVMax= 4.47D-04 + + Cycle 196 Pass 1 IDiag 1: + E= 89.1509284713156 Delta-E= 0.000000913668 Rises=F Damp=F + DIIS: error= 3.94D-05 at cycle 196 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.94D-05 + ErrMax= 3.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 2.23D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.572D-01 0.325D-01 0.230D-01-0.277D-02-0.331D-01 0.284D-01 + Coeff-Com: 0.192D-02 0.825D-02 0.206D-01-0.137D-01 0.139D+00-0.122D+00 + Coeff-Com: -0.594D-01 0.369D-01-0.292D-01 0.223D-01 0.402D-02 0.626D-02 + Coeff-Com: -0.579D+00 0.157D+01 + Coeff: -0.572D-01 0.325D-01 0.230D-01-0.277D-02-0.331D-01 0.284D-01 + Coeff: 0.192D-02 0.825D-02 0.206D-01-0.137D-01 0.139D+00-0.122D+00 + Coeff: -0.594D-01 0.369D-01-0.292D-01 0.223D-01 0.402D-02 0.626D-02 + Coeff: -0.579D+00 0.157D+01 + RMSDP=2.19D-07 MaxDP=1.11D-05 DE= 9.14D-07 OVMax= 4.47D-04 + + Cycle 197 Pass 1 IDiag 3: + E= 89.1509284431677 Delta-E= -0.000000028148 Rises=F Damp=F + DIIS: error= 3.95D-05 at cycle 197 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.94D-05 + ErrMax= 3.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-07 BMatP= 2.15D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.803D-01-0.830D-01 0.191D-02-0.693D-02-0.222D-01 0.106D-01 + Coeff-Com: 0.183D-01 0.606D-02 0.150D-01-0.222D-01 0.142D+00-0.124D+00 + Coeff-Com: -0.588D-01 0.541D-01-0.377D-01 0.161D-01 0.946D-02 0.776D-02 + Coeff-Com: -0.272D+00 0.127D+01 + Coeff: 0.803D-01-0.830D-01 0.191D-02-0.693D-02-0.222D-01 0.106D-01 + Coeff: 0.183D-01 0.606D-02 0.150D-01-0.222D-01 0.142D+00-0.124D+00 + Coeff: -0.588D-01 0.541D-01-0.377D-01 0.161D-01 0.946D-02 0.776D-02 + Coeff: -0.272D+00 0.127D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.02D-06 MaxDP=1.85D-04 DE=-2.81D-08 OVMax= 2.68D-04 + + Cycle 198 Pass 1 IDiag 3: + E= 89.1509278801468 Delta-E= -0.000000563021 Rises=F Damp=F + DIIS: error= 4.04D-05 at cycle 198 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.95D-05 + ErrMax= 4.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-07 BMatP= 2.14D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.130D+00-0.130D+00-0.108D-03-0.678D-03-0.382D-01 0.168D-01 + Coeff-Com: 0.246D-01-0.988D-03 0.190D-01-0.154D-01 0.134D+00-0.112D+00 + Coeff-Com: -0.668D-01 0.421D-01-0.332D-01 0.192D-01 0.107D-01 0.638D-02 + Coeff-Com: 0.249D+01-0.149D+01 + Coeff: 0.130D+00-0.130D+00-0.108D-03-0.678D-03-0.382D-01 0.168D-01 + Coeff: 0.246D-01-0.988D-03 0.190D-01-0.154D-01 0.134D+00-0.112D+00 + Coeff: -0.668D-01 0.421D-01-0.332D-01 0.192D-01 0.107D-01 0.638D-02 + Coeff: 0.249D+01-0.149D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.39D-06 MaxDP=2.80D-04 DE=-5.63D-07 OVMax= 4.24D-04 + + Cycle 199 Pass 1 IDiag 3: + E= 89.1509287355684 Delta-E= 0.000000855422 Rises=F Damp=F + DIIS: error= 3.91D-05 at cycle 199 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.91D-05 + ErrMax= 3.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-07 BMatP= 2.20D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.245D-01 0.449D-02 0.188D-01-0.209D-02-0.324D-01 0.245D-01 + Coeff-Com: 0.538D-02 0.813D-02 0.211D-01-0.154D-01 0.136D+00-0.119D+00 + Coeff-Com: -0.676D-01 0.469D-01-0.319D-01 0.226D-01 0.432D-02 0.605D-02 + Coeff-Com: -0.641D+00 0.164D+01 + Coeff: -0.245D-01 0.449D-02 0.188D-01-0.209D-02-0.324D-01 0.245D-01 + Coeff: 0.538D-02 0.813D-02 0.211D-01-0.154D-01 0.136D+00-0.119D+00 + Coeff: -0.676D-01 0.469D-01-0.319D-01 0.226D-01 0.432D-02 0.605D-02 + Coeff: -0.641D+00 0.164D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.04D-07 MaxDP=1.43D-05 DE= 8.55D-07 OVMax= 2.24D-05 + + Cycle 200 Pass 1 IDiag 3: + E= 89.1509287312829 Delta-E= -0.000000004286 Rises=F Damp=F + DIIS: error= 3.91D-05 at cycle 200 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.91D-05 + ErrMax= 3.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-07 BMatP= 2.12D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.952D-01-0.959D-01 0.563D-03-0.892D-02-0.223D-01 0.113D-01 + Coeff-Com: 0.198D-01 0.608D-02 0.142D-01-0.235D-01 0.139D+00-0.121D+00 + Coeff-Com: -0.562D-01 0.533D-01-0.390D-01 0.154D-01 0.990D-02 0.865D-02 + Coeff-Com: -0.618D+00 0.161D+01 + Coeff: 0.952D-01-0.959D-01 0.563D-03-0.892D-02-0.223D-01 0.113D-01 + Coeff: 0.198D-01 0.608D-02 0.142D-01-0.235D-01 0.139D+00-0.121D+00 + Coeff: -0.562D-01 0.533D-01-0.390D-01 0.154D-01 0.990D-02 0.865D-02 + Coeff: -0.618D+00 0.161D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.05D-06 MaxDP=1.83D-04 DE=-4.29D-09 OVMax= 2.68D-04 + + Cycle 201 Pass 1 IDiag 3: + E= 89.1509281775161 Delta-E= -0.000000553767 Rises=F Damp=F + DIIS: error= 4.00D-05 at cycle 201 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.91D-05 + ErrMax= 4.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 2.12D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.167D+00-0.162D+00-0.432D-02-0.292D-02-0.367D-01 0.174D-01 + Coeff-Com: 0.252D-01-0.265D-04 0.170D-01-0.166D-01 0.130D+00-0.108D+00 + Coeff-Com: -0.693D-01 0.491D-01-0.375D-01 0.198D-01 0.104D-01 0.736D-02 + Coeff-Com: 0.241D+01-0.142D+01 + Coeff: 0.167D+00-0.162D+00-0.432D-02-0.292D-02-0.367D-01 0.174D-01 + Coeff: 0.252D-01-0.265D-04 0.170D-01-0.166D-01 0.130D+00-0.108D+00 + Coeff: -0.693D-01 0.491D-01-0.375D-01 0.198D-01 0.104D-01 0.736D-02 + Coeff: 0.241D+01-0.142D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.19D-06 MaxDP=2.64D-04 DE=-5.54D-07 OVMax= 3.86D-04 + + Cycle 202 Pass 1 IDiag 3: + E= 89.1509289728792 Delta-E= 0.000000795363 Rises=F Damp=F + DIIS: error= 3.88D-05 at cycle 202 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.88D-05 + ErrMax= 3.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-07 BMatP= 2.17D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.332D-01 0.128D-01 0.192D-01-0.436D-02-0.295D-01 0.225D-01 + Coeff-Com: 0.662D-02 0.847D-02 0.209D-01-0.175D-01 0.136D+00-0.118D+00 + Coeff-Com: -0.601D-01 0.401D-01-0.310D-01 0.209D-01 0.489D-02 0.765D-02 + Coeff-Com: -0.662D+00 0.166D+01 + Coeff: -0.332D-01 0.128D-01 0.192D-01-0.436D-02-0.295D-01 0.225D-01 + Coeff: 0.662D-02 0.847D-02 0.209D-01-0.175D-01 0.136D+00-0.118D+00 + Coeff: -0.601D-01 0.401D-01-0.310D-01 0.209D-01 0.489D-02 0.765D-02 + Coeff: -0.662D+00 0.166D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.86D-07 MaxDP=8.69D-06 DE= 7.95D-07 OVMax= 1.44D-05 + + Cycle 203 Pass 1 IDiag 3: + E= 89.1509289478427 Delta-E= -0.000000025037 Rises=F Damp=F + DIIS: error= 3.89D-05 at cycle 203 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.88D-05 + ErrMax= 3.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-07 BMatP= 2.10D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.611D-01-0.664D-01 0.524D-02-0.863D-02-0.228D-01 0.135D-01 + Coeff-Com: 0.160D-01 0.736D-02 0.162D-01-0.235D-01 0.140D+00-0.121D+00 + Coeff-Com: -0.618D-01 0.574D-01-0.405D-01 0.178D-01 0.790D-02 0.853D-02 + Coeff-Com: -0.230D+00 0.122D+01 + Coeff: 0.611D-01-0.664D-01 0.524D-02-0.863D-02-0.228D-01 0.135D-01 + Coeff: 0.160D-01 0.736D-02 0.162D-01-0.235D-01 0.140D+00-0.121D+00 + Coeff: -0.618D-01 0.574D-01-0.405D-01 0.178D-01 0.790D-02 0.853D-02 + Coeff: -0.230D+00 0.122D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.01D-06 MaxDP=1.83D-04 DE=-2.50D-08 OVMax= 2.67D-04 + + Cycle 204 Pass 1 IDiag 3: + E= 89.1509283911082 Delta-E= -0.000000556734 Rises=F Damp=F + DIIS: error= 3.98D-05 at cycle 204 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.89D-05 + ErrMax= 3.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 2.10D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.937D-01-0.976D-01 0.528D-02-0.492D-02-0.354D-01 0.196D-01 + Coeff-Com: 0.195D-01 0.276D-02 0.198D-01-0.187D-01 0.136D+00-0.112D+00 + Coeff-Com: -0.729D-01 0.539D-01-0.394D-01 0.220D-01 0.749D-02 0.806D-02 + Coeff-Com: 0.238D+01-0.139D+01 + Coeff: 0.937D-01-0.976D-01 0.528D-02-0.492D-02-0.354D-01 0.196D-01 + Coeff: 0.195D-01 0.276D-02 0.198D-01-0.187D-01 0.136D+00-0.112D+00 + Coeff: -0.729D-01 0.539D-01-0.394D-01 0.220D-01 0.749D-02 0.806D-02 + Coeff: 0.238D+01-0.139D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.08D-06 MaxDP=2.57D-04 DE=-5.57D-07 OVMax= 3.88D-04 + + Cycle 205 Pass 1 IDiag 3: + E= 89.1509291734428 Delta-E= 0.000000782335 Rises=F Damp=F + DIIS: error= 3.87D-05 at cycle 205 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.87D-05 + ErrMax= 3.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-07 BMatP= 2.15D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.159D-03-0.151D-01 0.149D-01-0.532D-02-0.276D-01 0.188D-01 + Coeff-Com: 0.102D-01 0.792D-02 0.207D-01-0.181D-01 0.131D+00-0.111D+00 + Coeff-Com: -0.722D-01 0.531D-01-0.348D-01 0.217D-01 0.539D-02 0.653D-02 + Coeff-Com: -0.717D+00 0.171D+01 + Coeff: -0.159D-03-0.151D-01 0.149D-01-0.532D-02-0.276D-01 0.188D-01 + Coeff: 0.102D-01 0.792D-02 0.207D-01-0.181D-01 0.131D+00-0.111D+00 + Coeff: -0.722D-01 0.531D-01-0.348D-01 0.217D-01 0.539D-02 0.653D-02 + Coeff: -0.717D+00 0.171D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.89D-07 MaxDP=1.21D-05 DE= 7.82D-07 OVMax= 1.84D-05 + + Cycle 206 Pass 1 IDiag 3: + E= 89.1509291870243 Delta-E= 0.000000013581 Rises=F Damp=F + DIIS: error= 3.87D-05 at cycle 206 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.87D-05 + ErrMax= 3.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-07 BMatP= 2.09D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.806D-01-0.836D-01 0.239D-02-0.926D-02-0.252D-01 0.162D-01 + Coeff-Com: 0.177D-01 0.761D-02 0.148D-01-0.255D-01 0.138D+00-0.120D+00 + Coeff-Com: -0.580D-01 0.593D-01-0.437D-01 0.169D-01 0.810D-02 0.103D-01 + Coeff-Com: -0.114D+01 0.214D+01 + Coeff: 0.806D-01-0.836D-01 0.239D-02-0.926D-02-0.252D-01 0.162D-01 + Coeff: 0.177D-01 0.761D-02 0.148D-01-0.255D-01 0.138D+00-0.120D+00 + Coeff: -0.580D-01 0.593D-01-0.437D-01 0.169D-01 0.810D-02 0.103D-01 + Coeff: -0.114D+01 0.214D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.04D-06 MaxDP=1.77D-04 DE= 1.36D-08 OVMax= 2.77D-04 + + Cycle 207 Pass 1 IDiag 3: + E= 89.1509286563914 Delta-E= -0.000000530633 Rises=F Damp=F + DIIS: error= 3.95D-05 at cycle 207 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.87D-05 + ErrMax= 3.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-07 BMatP= 2.08D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.129D+00-0.130D+00 0.195D-02-0.576D-02-0.367D-01 0.220D-01 + Coeff-Com: 0.212D-01 0.236D-02 0.173D-01-0.198D-01 0.136D+00-0.113D+00 + Coeff-Com: -0.700D-01 0.563D-01-0.446D-01 0.231D-01 0.793D-02 0.922D-02 + Coeff-Com: 0.229D+01-0.130D+01 + Coeff: 0.129D+00-0.130D+00 0.195D-02-0.576D-02-0.367D-01 0.220D-01 + Coeff: 0.212D-01 0.236D-02 0.173D-01-0.198D-01 0.136D+00-0.113D+00 + Coeff: -0.700D-01 0.563D-01-0.446D-01 0.231D-01 0.793D-02 0.922D-02 + Coeff: 0.229D+01-0.130D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.76D-06 MaxDP=2.30D-04 DE=-5.31D-07 OVMax= 3.14D-04 + + Cycle 208 Pass 1 IDiag 3: + E= 89.1509293354775 Delta-E= 0.000000679086 Rises=F Damp=F + DIIS: error= 3.86D-05 at cycle 208 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.86D-05 + ErrMax= 3.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-07 BMatP= 2.13D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.221D-01 0.242D-02 0.195D-01-0.410D-02-0.336D-01 0.237D-01 + Coeff-Com: 0.989D-02 0.716D-02 0.197D-01-0.201D-01 0.140D+00-0.123D+00 + Coeff-Com: -0.582D-01 0.465D-01-0.379D-01 0.215D-01 0.492D-02 0.979D-02 + Coeff-Com: -0.735D+00 0.173D+01 + Coeff: -0.221D-01 0.242D-02 0.195D-01-0.410D-02-0.336D-01 0.237D-01 + Coeff: 0.989D-02 0.716D-02 0.197D-01-0.201D-01 0.140D+00-0.123D+00 + Coeff: -0.582D-01 0.465D-01-0.379D-01 0.215D-01 0.492D-02 0.979D-02 + Coeff: -0.735D+00 0.173D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.77D-07 MaxDP=2.04D-05 DE= 6.79D-07 OVMax= 3.46D-05 + + Cycle 209 Pass 1 IDiag 3: + E= 89.1509292847759 Delta-E= -0.000000050702 Rises=F Damp=F + DIIS: error= 3.87D-05 at cycle 209 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.86D-05 + ErrMax= 3.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-07 BMatP= 2.07D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.502D-01 0.290D-01 0.202D-01-0.588D-02-0.256D-01 0.196D-01 + Coeff-Com: 0.656D-02 0.104D-01 0.184D-01-0.215D-01 0.140D+00-0.126D+00 + Coeff-Com: -0.551D-01 0.489D-01-0.362D-01 0.188D-01 0.485D-02 0.909D-02 + Coeff-Com: 0.148D+01-0.482D+00 + Coeff: -0.502D-01 0.290D-01 0.202D-01-0.588D-02-0.256D-01 0.196D-01 + Coeff: 0.656D-02 0.104D-01 0.184D-01-0.215D-01 0.140D+00-0.126D+00 + Coeff: -0.551D-01 0.489D-01-0.362D-01 0.188D-01 0.485D-02 0.909D-02 + Coeff: 0.148D+01-0.482D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.53D-06 MaxDP=1.65D-04 DE=-5.07D-08 OVMax= 2.21D-04 + + Cycle 210 Pass 1 IDiag 3: + E= 89.1509288089828 Delta-E= -0.000000475793 Rises=F Damp=F + DIIS: error= 3.93D-05 at cycle 210 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.87D-05 + ErrMax= 3.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 2.08D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.148D-01-0.278D-01 0.124D-01-0.496D-02-0.311D-01 0.205D-01 + Coeff-Com: 0.132D-01 0.719D-02 0.199D-01-0.220D-01 0.134D+00-0.113D+00 + Coeff-Com: -0.633D-01 0.499D-01-0.396D-01 0.229D-01 0.468D-02 0.914D-02 + Coeff-Com: 0.250D+01-0.151D+01 + Coeff: 0.148D-01-0.278D-01 0.124D-01-0.496D-02-0.311D-01 0.205D-01 + Coeff: 0.132D-01 0.719D-02 0.199D-01-0.220D-01 0.134D+00-0.113D+00 + Coeff: -0.633D-01 0.499D-01-0.396D-01 0.229D-01 0.468D-02 0.914D-02 + Coeff: 0.250D+01-0.151D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.35D-06 MaxDP=2.35D-04 DE=-4.76D-07 OVMax= 2.95D-04 + + Cycle 211 Pass 1 IDiag 3: + E= 89.1509294554126 Delta-E= 0.000000646430 Rises=F Damp=F + DIIS: error= 3.86D-05 at cycle 211 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.86D-05 + ErrMax= 3.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-07 BMatP= 2.11D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.605D-02-0.892D-02 0.131D-01-0.576D-02-0.260D-01 0.182D-01 + Coeff-Com: 0.113D-01 0.941D-02 0.198D-01-0.214D-01 0.135D+00-0.118D+00 + Coeff-Com: -0.676D-01 0.586D-01-0.399D-01 0.229D-01 0.283D-02 0.841D-02 + Coeff-Com: -0.828D+00 0.182D+01 + Coeff: -0.605D-02-0.892D-02 0.131D-01-0.576D-02-0.260D-01 0.182D-01 + Coeff: 0.113D-01 0.941D-02 0.198D-01-0.214D-01 0.135D+00-0.118D+00 + Coeff: -0.676D-01 0.586D-01-0.399D-01 0.229D-01 0.283D-02 0.841D-02 + Coeff: -0.828D+00 0.182D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.03D-07 MaxDP=1.76D-05 DE= 6.46D-07 OVMax= 3.08D-05 + + Cycle 212 Pass 1 IDiag 3: + E= 89.1509294452280 Delta-E= -0.000000010185 Rises=F Damp=F + DIIS: error= 3.88D-05 at cycle 212 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.86D-05 + ErrMax= 3.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-07 BMatP= 2.07D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.236D-01-0.331D-01 0.867D-02-0.926D-02-0.207D-01 0.137D-01 + Coeff-Com: 0.137D-01 0.920D-02 0.179D-01-0.258D-01 0.137D+00-0.118D+00 + Coeff-Com: -0.603D-01 0.568D-01-0.392D-01 0.177D-01 0.654D-02 0.837D-02 + Coeff-Com: 0.167D+00 0.827D+00 + Coeff: 0.236D-01-0.331D-01 0.867D-02-0.926D-02-0.207D-01 0.137D-01 + Coeff: 0.137D-01 0.920D-02 0.179D-01-0.258D-01 0.137D+00-0.118D+00 + Coeff: -0.603D-01 0.568D-01-0.392D-01 0.177D-01 0.654D-02 0.837D-02 + Coeff: 0.167D+00 0.827D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.90D-06 MaxDP=1.84D-04 DE=-1.02D-08 OVMax= 2.62D-04 + + Cycle 213 Pass 1 IDiag 3: + E= 89.1509288999869 Delta-E= -0.000000545241 Rises=F Damp=F + DIIS: error= 3.95D-05 at cycle 213 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.88D-05 + ErrMax= 3.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 2.07D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.457D-01-0.536D-01 0.772D-02-0.659D-02-0.287D-01 0.177D-01 + Coeff-Com: 0.159D-01 0.718D-02 0.196D-01-0.229D-01 0.122D+00-0.101D+00 + Coeff-Com: -0.651D-01 0.508D-01-0.382D-01 0.217D-01 0.519D-02 0.822D-02 + Coeff-Com: 0.243D+01-0.143D+01 + Coeff: 0.457D-01-0.536D-01 0.772D-02-0.659D-02-0.287D-01 0.177D-01 + Coeff: 0.159D-01 0.718D-02 0.196D-01-0.229D-01 0.122D+00-0.101D+00 + Coeff: -0.651D-01 0.508D-01-0.382D-01 0.217D-01 0.519D-02 0.822D-02 + Coeff: 0.243D+01-0.143D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.06D-06 MaxDP=2.67D-04 DE=-5.45D-07 OVMax= 3.84D-04 + + Cycle 214 Pass 1 IDiag 3: + E= 89.1509296836675 Delta-E= 0.000000783681 Rises=F Damp=F + DIIS: error= 3.85D-05 at cycle 214 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.85D-05 + ErrMax= 3.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-07 BMatP= 2.11D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.908D-03-0.131D-01 0.135D-01-0.787D-02-0.257D-01 0.208D-01 + Coeff-Com: 0.854D-02 0.106D-01 0.212D-01-0.227D-01 0.114D+00-0.942D-01 + Coeff-Com: -0.684D-01 0.545D-01-0.382D-01 0.240D-01 0.177D-02 0.761D-02 + Coeff-Com: -0.722D+00 0.172D+01 + Coeff: -0.908D-03-0.131D-01 0.135D-01-0.787D-02-0.257D-01 0.208D-01 + Coeff: 0.854D-02 0.106D-01 0.212D-01-0.227D-01 0.114D+00-0.942D-01 + Coeff: -0.684D-01 0.545D-01-0.382D-01 0.240D-01 0.177D-02 0.761D-02 + Coeff: -0.722D+00 0.172D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.14D-07 MaxDP=1.16D-05 DE= 7.84D-07 OVMax= 2.09D-05 + + Cycle 215 Pass 1 IDiag 3: + E= 89.1509297082457 Delta-E= 0.000000024578 Rises=F Damp=F + DIIS: error= 3.85D-05 at cycle 215 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.85D-05 + ErrMax= 3.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 2.05D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.681D-01-0.714D-01 0.179D-02-0.847D-02-0.216D-01 0.963D-02 + Coeff-Com: 0.218D-01 0.638D-02 0.171D-01-0.279D-01 0.140D+00-0.121D+00 + Coeff-Com: -0.562D-01 0.550D-01-0.395D-01 0.135D-01 0.101D-01 0.950D-02 + Coeff-Com: -0.135D+01 0.234D+01 + Coeff: 0.681D-01-0.714D-01 0.179D-02-0.847D-02-0.216D-01 0.963D-02 + Coeff: 0.218D-01 0.638D-02 0.171D-01-0.279D-01 0.140D+00-0.121D+00 + Coeff: -0.562D-01 0.550D-01-0.395D-01 0.135D-01 0.101D-01 0.950D-02 + Coeff: -0.135D+01 0.234D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.02D-06 MaxDP=1.82D-04 DE= 2.46D-08 OVMax= 2.86D-04 + + Cycle 216 Pass 1 IDiag 3: + E= 89.1509291998327 Delta-E= -0.000000508413 Rises=F Damp=F + DIIS: error= 3.92D-05 at cycle 216 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.85D-05 + ErrMax= 3.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-07 BMatP= 2.04D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.102D+00-0.104D+00 0.130D-02-0.533D-02-0.327D-01 0.158D-01 + Coeff-Com: 0.253D-01 0.254D-02 0.194D-01-0.263D-01 0.130D+00-0.107D+00 + Coeff-Com: -0.591D-01 0.454D-01-0.392D-01 0.200D-01 0.840D-02 0.884D-02 + Coeff-Com: 0.218D+01-0.118D+01 + Coeff: 0.102D+00-0.104D+00 0.130D-02-0.533D-02-0.327D-01 0.158D-01 + Coeff: 0.253D-01 0.254D-02 0.194D-01-0.263D-01 0.130D+00-0.107D+00 + Coeff: -0.591D-01 0.454D-01-0.392D-01 0.200D-01 0.840D-02 0.884D-02 + Coeff: 0.218D+01-0.118D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.39D-06 MaxDP=1.99D-04 DE=-5.08D-07 OVMax= 3.10D-04 + + Cycle 217 Pass 1 IDiag 3: + E= 89.1509297726607 Delta-E= 0.000000572828 Rises=F Damp=F + DIIS: error= 3.85D-05 at cycle 217 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.85D-05 + ErrMax= 3.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 2.09D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.884D-02-0.734D-02 0.155D-01-0.796D-02-0.282D-01 0.190D-01 + Coeff-Com: 0.147D-01 0.758D-02 0.205D-01-0.273D-01 0.141D+00-0.122D+00 + Coeff-Com: -0.486D-01 0.393D-01-0.365D-01 0.202D-01 0.592D-02 0.948D-02 + Coeff-Com: -0.754D+00 0.175D+01 + Coeff: -0.884D-02-0.734D-02 0.155D-01-0.796D-02-0.282D-01 0.190D-01 + Coeff: 0.147D-01 0.758D-02 0.205D-01-0.273D-01 0.141D+00-0.122D+00 + Coeff: -0.486D-01 0.393D-01-0.365D-01 0.202D-01 0.592D-02 0.948D-02 + Coeff: -0.754D+00 0.175D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.56D-07 MaxDP=4.42D-05 DE= 5.73D-07 OVMax= 5.92D-05 + + Cycle 218 Pass 1 IDiag 3: + E= 89.1509296585873 Delta-E= -0.000000114073 Rises=F Damp=F + DIIS: error= 3.86D-05 at cycle 218 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.85D-05 + ErrMax= 3.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-07 BMatP= 2.04D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.184D+00 0.142D+00 0.403D-01-0.555D-02-0.238D-01 0.262D-01 + Coeff-Com: -0.873D-02 0.164D-01 0.248D-01-0.185D-01 0.135D+00-0.125D+00 + Coeff-Com: -0.379D-01 0.167D-01-0.218D-01 0.191D-01 0.279D-02 0.706D-02 + Coeff-Com: 0.575D+01-0.475D+01 + Coeff: -0.184D+00 0.142D+00 0.403D-01-0.555D-02-0.238D-01 0.262D-01 + Coeff: -0.873D-02 0.164D-01 0.248D-01-0.185D-01 0.135D+00-0.125D+00 + Coeff: -0.379D-01 0.167D-01-0.218D-01 0.191D-01 0.279D-02 0.706D-02 + Coeff: 0.575D+01-0.475D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.05D-06 MaxDP=6.80D-05 DE=-1.14D-07 OVMax= 1.15D-04 + + Cycle 219 Pass 1 IDiag 3: + E= 89.1509297723615 Delta-E= 0.000000113774 Rises=F Damp=F + DIIS: error= 3.84D-05 at cycle 219 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.84D-05 + ErrMax= 3.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-07 BMatP= 2.05D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.372D+00-0.323D+00-0.510D-01 0.997D-02-0.952D-02-0.281D-01 + Coeff-Com: 0.397D-01-0.801D-02 0.209D-01 0.116D-01 0.207D-01 0.161D-01 + Coeff-Com: -0.165D+00 0.106D+00-0.333D-01 0.176D-01 0.135D-01-0.872D-02 + Coeff-Com: -0.502D+01 0.601D+01 + Coeff: 0.372D+00-0.323D+00-0.510D-01 0.997D-02-0.952D-02-0.281D-01 + Coeff: 0.397D-01-0.801D-02 0.209D-01 0.116D-01 0.207D-01 0.161D-01 + Coeff: -0.165D+00 0.106D+00-0.333D-01 0.176D-01 0.135D-01-0.872D-02 + Coeff: -0.502D+01 0.601D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.21D-06 MaxDP=3.97D-04 DE= 1.14D-07 OVMax= 6.77D-04 + + Cycle 220 Pass 1 IDiag 3: + E= 89.1509298982937 Delta-E= 0.000000125932 Rises=F Damp=F + DIIS: error= 3.77D-05 at cycle 220 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.77D-05 + ErrMax= 3.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-07 BMatP= 2.03D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.753D-01 0.467D-01 0.307D-01-0.797D-03-0.120D-01 0.154D-01 + Coeff-Com: -0.188D-01 0.127D-01 0.311D-01 0.110D-01 0.895D-01-0.771D-01 + Coeff-Com: -0.122D+00 0.768D-01-0.278D-01 0.193D-01 0.588D-02-0.304D-02 + Coeff-Com: -0.257D+00 0.125D+01 + Coeff: -0.753D-01 0.467D-01 0.307D-01-0.797D-03-0.120D-01 0.154D-01 + Coeff: -0.188D-01 0.127D-01 0.311D-01 0.110D-01 0.895D-01-0.771D-01 + Coeff: -0.122D+00 0.768D-01-0.278D-01 0.193D-01 0.588D-02-0.304D-02 + Coeff: -0.257D+00 0.125D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.76D-06 MaxDP=1.73D-04 DE= 1.26D-07 OVMax= 2.56D-04 + + Cycle 221 Pass 1 IDiag 3: + E= 89.1509294481702 Delta-E= -0.000000450123 Rises=F Damp=F + DIIS: error= 3.80D-05 at cycle 221 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.77D-05 + ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-07 BMatP= 1.97D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.864D-01 0.553D-01 0.346D-01-0.536D-02-0.189D-01 0.256D-01 + Coeff-Com: -0.188D-01 0.155D-01 0.293D-01 0.600D-02 0.911D-01-0.766D-01 + Coeff-Com: -0.125D+00 0.862D-01-0.351D-01 0.212D-01 0.464D-02-0.628D-03 + Coeff-Com: 0.144D+01-0.441D+00 + Coeff: -0.864D-01 0.553D-01 0.346D-01-0.536D-02-0.189D-01 0.256D-01 + Coeff: -0.188D-01 0.155D-01 0.293D-01 0.600D-02 0.911D-01-0.766D-01 + Coeff: -0.125D+00 0.862D-01-0.351D-01 0.212D-01 0.464D-02-0.628D-03 + Coeff: 0.144D+01-0.441D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.98D-06 MaxDP=1.56D-04 DE=-4.50D-07 OVMax= 2.56D-04 + + Cycle 222 Pass 1 IDiag 3: + E= 89.1509295990772 Delta-E= 0.000000150907 Rises=F Damp=F + DIIS: error= 3.80D-05 at cycle 222 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.80D-05 + ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 2.00D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.494D-01-0.560D-01 0.372D-02 0.200D-02-0.108D-01-0.517D-02 + Coeff-Com: 0.147D-01-0.117D-02 0.209D-01-0.537D-02 0.140D+00-0.124D+00 + Coeff-Com: -0.722D-01 0.461D-01-0.228D-01 0.151D-01 0.102D-01-0.132D-02 + Coeff-Com: -0.307D+00 0.130D+01 + Coeff: 0.494D-01-0.560D-01 0.372D-02 0.200D-02-0.108D-01-0.517D-02 + Coeff: 0.147D-01-0.117D-02 0.209D-01-0.537D-02 0.140D+00-0.124D+00 + Coeff: -0.722D-01 0.461D-01-0.228D-01 0.151D-01 0.102D-01-0.132D-02 + Coeff: -0.307D+00 0.130D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.26D-06 MaxDP=1.78D-04 DE= 1.51D-07 OVMax= 2.30D-04 + + Cycle 223 Pass 1 IDiag 3: + E= 89.1509291416451 Delta-E= -0.000000457432 Rises=F Damp=F + DIIS: error= 3.86D-05 at cycle 223 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.80D-05 + ErrMax= 3.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 1.99D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.120D+00-0.119D+00-0.962D-02 0.277D-01-0.197D-01-0.270D-01 + Coeff-Com: 0.311D-01-0.140D-01 0.314D-01 0.124D-01 0.109D+00-0.813D-01 + Coeff-Com: -0.932D-01 0.156D-01-0.830D-04 0.117D-01 0.164D-01-0.929D-02 + Coeff-Com: 0.377D+01-0.277D+01 + Coeff: 0.120D+00-0.119D+00-0.962D-02 0.277D-01-0.197D-01-0.270D-01 + Coeff: 0.311D-01-0.140D-01 0.314D-01 0.124D-01 0.109D+00-0.813D-01 + Coeff: -0.932D-01 0.156D-01-0.830D-04 0.117D-01 0.164D-01-0.929D-02 + Coeff: 0.377D+01-0.277D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.06D-06 MaxDP=4.84D-04 DE=-4.57D-07 OVMax= 6.40D-04 + + Cycle 224 Pass 1 IDiag 3: + E= 89.1509303750108 Delta-E= 0.000001233366 Rises=F Damp=F + DIIS: error= 3.66D-05 at cycle 224 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.66D-05 + ErrMax= 3.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-07 BMatP= 2.04D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.215D-01 0.275D-02 0.194D-01 0.455D-02-0.219D-01 0.197D-01 + Coeff-Com: -0.124D-01 0.101D-02 0.356D-01 0.141D-01 0.873D-01-0.726D-01 + Coeff-Com: -0.128D+00 0.761D-01-0.250D-01 0.266D-01 0.648D-03-0.507D-02 + Coeff-Com: -0.372D+00 0.137D+01 + Coeff: -0.215D-01 0.275D-02 0.194D-01 0.455D-02-0.219D-01 0.197D-01 + Coeff: -0.124D-01 0.101D-02 0.356D-01 0.141D-01 0.873D-01-0.726D-01 + Coeff: -0.128D+00 0.761D-01-0.250D-01 0.266D-01 0.648D-03-0.507D-02 + Coeff: -0.372D+00 0.137D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.94D-07 MaxDP=3.36D-05 DE= 1.23D-06 OVMax= 4.40D-05 + + Cycle 225 Pass 1 IDiag 3: + E= 89.1509303477733 Delta-E= -0.000000027238 Rises=F Damp=F + DIIS: error= 3.66D-05 at cycle 225 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.66D-05 + ErrMax= 3.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 1.94D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.128D+00-0.125D+00-0.621D-02-0.494D-02-0.142D-01 0.155D-02 + Coeff-Com: 0.226D-01-0.113D-03 0.841D-03-0.152D-01 0.146D+00-0.120D+00 + Coeff-Com: -0.448D-01 0.309D-01-0.226D-01 0.140D-01 0.131D-01-0.181D-02 + Coeff-Com: -0.287D+00 0.128D+01 + Coeff: 0.128D+00-0.125D+00-0.621D-02-0.494D-02-0.142D-01 0.155D-02 + Coeff: 0.226D-01-0.113D-03 0.841D-03-0.152D-01 0.146D+00-0.120D+00 + Coeff: -0.448D-01 0.309D-01-0.226D-01 0.140D-01 0.131D-01-0.181D-02 + Coeff: -0.287D+00 0.128D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.78D-06 MaxDP=1.85D-04 DE=-2.72D-08 OVMax= 2.63D-04 + + Cycle 226 Pass 1 IDiag 1: + E= 89.1509298581759 Delta-E= -0.000000489597 Rises=F Damp=F + DIIS: error= 3.73D-05 at cycle 226 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.66D-05 + ErrMax= 3.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-07 BMatP= 1.90D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.345D+00-0.321D+00-0.297D-01 0.961D-02-0.318D-01-0.198D-02 + Coeff-Com: 0.406D-01-0.115D-01 0.685D-02-0.192D-02 0.135D+00-0.102D+00 + Coeff-Com: -0.689D-01 0.192D-01-0.146D-01 0.146D-01 0.191D-01-0.684D-02 + Coeff-Com: 0.291D+01-0.191D+01 + Coeff: 0.345D+00-0.321D+00-0.297D-01 0.961D-02-0.318D-01-0.198D-02 + Coeff: 0.406D-01-0.115D-01 0.685D-02-0.192D-02 0.135D+00-0.102D+00 + Coeff: -0.689D-01 0.192D-01-0.146D-01 0.146D-01 0.191D-01-0.684D-02 + Coeff: 0.291D+01-0.191D+01 + RMSDP=5.01D-06 MaxDP=3.56D-04 DE=-4.90D-07 OVMax= 2.63D-04 + + Cycle 227 Pass 1 IDiag 3: + E= 89.1509308221621 Delta-E= 0.000000963986 Rises=F Damp=F + DIIS: error= 3.61D-05 at cycle 227 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.61D-05 + ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-07 BMatP= 1.95D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.152D+00 0.877D-01 0.747D-01-0.724D-02-0.729D-01 0.877D-01 + Coeff-Com: -0.444D-01 0.260D-01 0.286D-01-0.200D-01 0.225D+00-0.235D+00 + Coeff-Com: -0.257D-01 0.486D-01-0.662D-01 0.418D-01-0.439D-02 0.143D-01 + Coeff-Com: -0.244D+01 0.344D+01 + Coeff: -0.152D+00 0.877D-01 0.747D-01-0.724D-02-0.729D-01 0.877D-01 + Coeff: -0.444D-01 0.260D-01 0.286D-01-0.200D-01 0.225D+00-0.235D+00 + Coeff: -0.257D-01 0.486D-01-0.662D-01 0.418D-01-0.439D-02 0.143D-01 + Coeff: -0.244D+01 0.344D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.46D-06 MaxDP=6.87D-04 DE= 9.64D-07 OVMax= 1.01D-03 + + Cycle 228 Pass 1 IDiag 3: + E= 89.1509326563792 Delta-E= 0.000001834217 Rises=F Damp=F + DIIS: error= 3.36D-05 at cycle 228 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.36D-05 + ErrMax= 3.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-07 BMatP= 1.86D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.451D-01 0.285D-01 0.140D-01 0.307D-02-0.262D-01 0.162D-01 + Coeff-Com: 0.324D-02 0.333D-02 0.184D-01-0.533D-02 0.132D+00-0.120D+00 + Coeff-Com: -0.641D-01 0.417D-01-0.210D-01 0.249D-01 0.310D-02-0.408D-02 + Coeff-Com: 0.436D+00 0.562D+00 + Coeff: -0.451D-01 0.285D-01 0.140D-01 0.307D-02-0.262D-01 0.162D-01 + Coeff: 0.324D-02 0.333D-02 0.184D-01-0.533D-02 0.132D+00-0.120D+00 + Coeff: -0.641D-01 0.417D-01-0.210D-01 0.249D-01 0.310D-02-0.408D-02 + Coeff: 0.436D+00 0.562D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.52D-06 MaxDP=4.83D-04 DE= 1.83D-06 OVMax= 6.83D-04 + + Cycle 229 Pass 1 IDiag 3: + E= 89.1509313979377 Delta-E= -0.000001258441 Rises=F Damp=F + DIIS: error= 3.54D-05 at cycle 229 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.36D-05 + ErrMax= 3.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-07 BMatP= 1.84D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.431D-02-0.547D-02 0.717D-02 0.258D-02-0.229D-01 0.108D-01 + Coeff-Com: 0.901D-02 0.454D-03 0.172D-01-0.450D-02 0.124D+00-0.113D+00 + Coeff-Com: -0.672D-01 0.459D-01-0.212D-01 0.249D-01 0.335D-02-0.463D-02 + Coeff-Com: 0.411D+00 0.587D+00 + Coeff: -0.431D-02-0.547D-02 0.717D-02 0.258D-02-0.229D-01 0.108D-01 + Coeff: 0.901D-02 0.454D-03 0.172D-01-0.450D-02 0.124D+00-0.113D+00 + Coeff: -0.672D-01 0.459D-01-0.212D-01 0.249D-01 0.335D-02-0.463D-02 + Coeff: 0.411D+00 0.587D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.64D-07 MaxDP=2.52D-05 DE=-1.26D-06 OVMax= 3.86D-05 + + Cycle 230 Pass 1 IDiag 3: + E= 89.1509314557707 Delta-E= 0.000000057833 Rises=F Damp=F + DIIS: error= 3.55D-05 at cycle 230 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.54D-05 + ErrMax= 3.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 1.83D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.654D-01-0.704D-01 0.623D-02-0.948D-02-0.110D-01 0.703D-02 + Coeff-Com: 0.999D-02 0.619D-02 0.856D-02-0.163D-01 0.135D+00-0.119D+00 + Coeff-Com: -0.489D-01 0.447D-01-0.332D-01 0.187D-01 0.906D-02 0.639D-03 + Coeff-Com: -0.352D+00 0.135D+01 + Coeff: 0.654D-01-0.704D-01 0.623D-02-0.948D-02-0.110D-01 0.703D-02 + Coeff: 0.999D-02 0.619D-02 0.856D-02-0.163D-01 0.135D+00-0.119D+00 + Coeff: -0.489D-01 0.447D-01-0.332D-01 0.187D-01 0.906D-02 0.639D-03 + Coeff: -0.352D+00 0.135D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.54D-06 MaxDP=1.74D-04 DE= 5.78D-08 OVMax= 2.22D-04 + + Cycle 231 Pass 1 IDiag 3: + E= 89.1509310063284 Delta-E= -0.000000449442 Rises=F Damp=F + DIIS: error= 3.61D-05 at cycle 231 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.55D-05 + ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 1.80D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.159D+00-0.158D+00 0.517D-02-0.777D-02-0.320D-01 0.220D-01 + Coeff-Com: 0.150D-01-0.202D-02 0.139D-01-0.764D-02 0.125D+00-0.113D+00 + Coeff-Com: -0.511D-01 0.323D-01-0.304D-01 0.259D-01 0.597D-02 0.789D-03 + Coeff-Com: 0.297D+01-0.197D+01 + Coeff: 0.159D+00-0.158D+00 0.517D-02-0.777D-02-0.320D-01 0.220D-01 + Coeff: 0.150D-01-0.202D-02 0.139D-01-0.764D-02 0.125D+00-0.113D+00 + Coeff: -0.511D-01 0.323D-01-0.304D-01 0.259D-01 0.597D-02 0.789D-03 + Coeff: 0.297D+01-0.197D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.72D-06 MaxDP=3.38D-04 DE=-4.49D-07 OVMax= 4.60D-04 + + Cycle 232 Pass 1 IDiag 3: + E= 89.1509318844983 Delta-E= 0.000000878170 Rises=F Damp=F + DIIS: error= 3.49D-05 at cycle 232 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.49D-05 + ErrMax= 3.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-07 BMatP= 1.85D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.377D-01 0.193D-01 0.157D-01-0.105D-02-0.230D-01 0.184D-01 + Coeff-Com: 0.295D-02 0.544D-02 0.163D-01-0.776D-02 0.104D+00-0.917D-01 + Coeff-Com: -0.576D-01 0.419D-01-0.312D-01 0.294D-01 0.929D-03-0.143D-02 + Coeff-Com: -0.473D+00 0.147D+01 + Coeff: -0.377D-01 0.193D-01 0.157D-01-0.105D-02-0.230D-01 0.184D-01 + Coeff: 0.295D-02 0.544D-02 0.163D-01-0.776D-02 0.104D+00-0.917D-01 + Coeff: -0.576D-01 0.419D-01-0.312D-01 0.294D-01 0.929D-03-0.143D-02 + Coeff: -0.473D+00 0.147D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.01D-07 MaxDP=2.10D-05 DE= 8.78D-07 OVMax= 2.68D-05 + + Cycle 233 Pass 1 IDiag 3: + E= 89.1509318380340 Delta-E= -0.000000046464 Rises=F Damp=F + DIIS: error= 3.50D-05 at cycle 233 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.49D-05 + ErrMax= 3.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-07 BMatP= 1.78D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.677D-01-0.712D-01 0.400D-02-0.762D-02-0.136D-01 0.605D-02 + Coeff-Com: 0.132D-01 0.530D-02 0.909D-02-0.161D-01 0.133D+00-0.117D+00 + Coeff-Com: -0.489D-01 0.434D-01-0.318D-01 0.184D-01 0.948D-02 0.694D-03 + Coeff-Com: -0.127D+00 0.112D+01 + Coeff: 0.677D-01-0.712D-01 0.400D-02-0.762D-02-0.136D-01 0.605D-02 + Coeff: 0.132D-01 0.530D-02 0.909D-02-0.161D-01 0.133D+00-0.117D+00 + Coeff: -0.489D-01 0.434D-01-0.318D-01 0.184D-01 0.948D-02 0.694D-03 + Coeff: -0.127D+00 0.112D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.66D-06 MaxDP=1.81D-04 DE=-4.65D-08 OVMax= 2.40D-04 + + Cycle 234 Pass 1 IDiag 3: + E= 89.1509313649831 Delta-E= -0.000000473051 Rises=F Damp=F + DIIS: error= 3.57D-05 at cycle 234 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.50D-05 + ErrMax= 3.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 1.77D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.144D+00-0.140D+00-0.245D-02-0.543D-02-0.279D-01 0.139D-01 + Coeff-Com: 0.206D-01 0.501D-03 0.125D-01-0.103D-01 0.118D+00-0.105D+00 + Coeff-Com: -0.428D-01 0.218D-01-0.247D-01 0.219D-01 0.941D-02-0.659D-03 + Coeff-Com: 0.271D+01-0.172D+01 + Coeff: 0.144D+00-0.140D+00-0.245D-02-0.543D-02-0.279D-01 0.139D-01 + Coeff: 0.206D-01 0.501D-03 0.125D-01-0.103D-01 0.118D+00-0.105D+00 + Coeff: -0.428D-01 0.218D-01-0.247D-01 0.219D-01 0.941D-02-0.659D-03 + Coeff: 0.271D+01-0.172D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.48D-06 MaxDP=3.16D-04 DE=-4.73D-07 OVMax= 4.41D-04 + + Cycle 235 Pass 1 IDiag 3: + E= 89.1509321934927 Delta-E= 0.000000828510 Rises=F Damp=F + DIIS: error= 3.46D-05 at cycle 235 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.46D-05 + ErrMax= 3.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-07 BMatP= 1.82D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.108D-01-0.390D-02 0.135D-01-0.424D-02-0.191D-01 0.156D-01 + Coeff-Com: 0.465D-02 0.497D-02 0.153D-01-0.906D-02 0.104D+00-0.875D-01 + Coeff-Com: -0.690D-01 0.530D-01-0.342D-01 0.280D-01 0.277D-02-0.106D-02 + Coeff-Com: -0.523D+00 0.152D+01 + Coeff: -0.108D-01-0.390D-02 0.135D-01-0.424D-02-0.191D-01 0.156D-01 + Coeff: 0.465D-02 0.497D-02 0.153D-01-0.906D-02 0.104D+00-0.875D-01 + Coeff: -0.690D-01 0.530D-01-0.342D-01 0.280D-01 0.277D-02-0.106D-02 + Coeff: -0.523D+00 0.152D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.47D-07 MaxDP=1.36D-05 DE= 8.29D-07 OVMax= 2.40D-05 + + Cycle 236 Pass 1 IDiag 3: + E= 89.1509321668673 Delta-E= -0.000000026625 Rises=F Damp=F + DIIS: error= 3.47D-05 at cycle 236 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.46D-05 + ErrMax= 3.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 1.75D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.659D-01-0.701D-01 0.410D-02-0.618D-02-0.152D-01 0.638D-02 + Coeff-Com: 0.141D-01 0.538D-02 0.945D-02-0.166D-01 0.133D+00-0.118D+00 + Coeff-Com: -0.486D-01 0.432D-01-0.315D-01 0.183D-01 0.925D-02 0.136D-02 + Coeff-Com: -0.264D+00 0.126D+01 + Coeff: 0.659D-01-0.701D-01 0.410D-02-0.618D-02-0.152D-01 0.638D-02 + Coeff: 0.141D-01 0.538D-02 0.945D-02-0.166D-01 0.133D+00-0.118D+00 + Coeff: -0.486D-01 0.432D-01-0.315D-01 0.183D-01 0.925D-02 0.136D-02 + Coeff: -0.264D+00 0.126D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.69D-06 MaxDP=1.81D-04 DE=-2.66D-08 OVMax= 2.37D-04 + + Cycle 237 Pass 1 IDiag 3: + E= 89.1509316969250 Delta-E= -0.000000469942 Rises=F Damp=F + DIIS: error= 3.53D-05 at cycle 237 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.47D-05 + ErrMax= 3.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-07 BMatP= 1.74D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.125D+00-0.125D+00 0.950D-03-0.265D-02-0.282D-01 0.131D-01 + Coeff-Com: 0.193D-01-0.930D-04 0.129D-01-0.107D-01 0.119D+00-0.104D+00 + Coeff-Com: -0.483D-01 0.282D-01-0.270D-01 0.225D-01 0.862D-02 0.376D-03 + Coeff-Com: 0.262D+01-0.162D+01 + Coeff: 0.125D+00-0.125D+00 0.950D-03-0.265D-02-0.282D-01 0.131D-01 + Coeff: 0.193D-01-0.930D-04 0.129D-01-0.107D-01 0.119D+00-0.104D+00 + Coeff: -0.483D-01 0.282D-01-0.270D-01 0.225D-01 0.862D-02 0.376D-03 + Coeff: 0.262D+01-0.162D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.29D-06 MaxDP=2.99D-04 DE=-4.70D-07 OVMax= 4.10D-04 + + Cycle 238 Pass 1 IDiag 3: + E= 89.1509324746776 Delta-E= 0.000000777753 Rises=F Damp=F + DIIS: error= 3.43D-05 at cycle 238 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.43D-05 + ErrMax= 3.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 1.79D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.175D-03-0.136D-01 0.123D-01-0.423D-02-0.206D-01 0.167D-01 + Coeff-Com: 0.567D-02 0.599D-02 0.141D-01-0.950D-02 0.106D+00-0.914D-01 + Coeff-Com: -0.657D-01 0.520D-01-0.343D-01 0.276D-01 0.255D-02 0.330D-04 + Coeff-Com: -0.552D+00 0.155D+01 + Coeff: -0.175D-03-0.136D-01 0.123D-01-0.423D-02-0.206D-01 0.167D-01 + Coeff: 0.567D-02 0.599D-02 0.141D-01-0.950D-02 0.106D+00-0.914D-01 + Coeff: -0.657D-01 0.520D-01-0.343D-01 0.276D-01 0.255D-02 0.330D-04 + Coeff: -0.552D+00 0.155D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.23D-07 MaxDP=1.24D-05 DE= 7.78D-07 OVMax= 1.84D-05 + + Cycle 239 Pass 1 IDiag 3: + E= 89.1509324472599 Delta-E= -0.000000027418 Rises=F Damp=F + DIIS: error= 3.44D-05 at cycle 239 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.43D-05 + ErrMax= 3.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-07 BMatP= 1.73D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.594D-01-0.640D-01 0.416D-02-0.557D-02-0.147D-01 0.476D-02 + Coeff-Com: 0.149D-01 0.529D-02 0.100D-01-0.172D-01 0.131D+00-0.114D+00 + Coeff-Com: -0.514D-01 0.440D-01-0.318D-01 0.184D-01 0.921D-02 0.157D-02 + Coeff-Com: -0.262D+00 0.126D+01 + Coeff: 0.594D-01-0.640D-01 0.416D-02-0.557D-02-0.147D-01 0.476D-02 + Coeff: 0.149D-01 0.529D-02 0.100D-01-0.172D-01 0.131D+00-0.114D+00 + Coeff: -0.514D-01 0.440D-01-0.318D-01 0.184D-01 0.921D-02 0.157D-02 + Coeff: -0.262D+00 0.126D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.70D-06 MaxDP=1.80D-04 DE=-2.74D-08 OVMax= 2.37D-04 + + Cycle 240 Pass 1 IDiag 3: + E= 89.1509319797633 Delta-E= -0.000000467497 Rises=F Damp=F + DIIS: error= 3.50D-05 at cycle 240 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.44D-05 + ErrMax= 3.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-07 BMatP= 1.72D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.111D+00-0.111D+00-0.794D-04-0.256D-02-0.249D-01 0.866D-02 + Coeff-Com: 0.216D-01 0.441D-03 0.127D-01-0.119D-01 0.119D+00-0.104D+00 + Coeff-Com: -0.484D-01 0.274D-01-0.256D-01 0.214D-01 0.889D-02 0.629D-03 + Coeff-Com: 0.251D+01-0.152D+01 + Coeff: 0.111D+00-0.111D+00-0.794D-04-0.256D-02-0.249D-01 0.866D-02 + Coeff: 0.216D-01 0.441D-03 0.127D-01-0.119D-01 0.119D+00-0.104D+00 + Coeff: -0.484D-01 0.274D-01-0.256D-01 0.214D-01 0.889D-02 0.629D-03 + Coeff: 0.251D+01-0.152D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.03D-06 MaxDP=2.78D-04 DE=-4.67D-07 OVMax= 3.83D-04 + + Cycle 241 Pass 1 IDiag 3: + E= 89.1509327041449 Delta-E= 0.000000724382 Rises=F Damp=F + DIIS: error= 3.41D-05 at cycle 241 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.41D-05 + ErrMax= 3.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 1.77D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.922D-02-0.220D-01 0.116D-01-0.506D-02-0.191D-01 0.151D-01 + Coeff-Com: 0.685D-02 0.614D-02 0.141D-01-0.110D-01 0.111D+00-0.940D-01 + Coeff-Com: -0.700D-01 0.557D-01-0.356D-01 0.281D-01 0.219D-02 0.745D-03 + Coeff-Com: -0.607D+00 0.160D+01 + Coeff: 0.922D-02-0.220D-01 0.116D-01-0.506D-02-0.191D-01 0.151D-01 + Coeff: 0.685D-02 0.614D-02 0.141D-01-0.110D-01 0.111D+00-0.940D-01 + Coeff: -0.700D-01 0.557D-01-0.356D-01 0.281D-01 0.219D-02 0.745D-03 + Coeff: -0.607D+00 0.160D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.16D-07 MaxDP=1.50D-05 DE= 7.24D-07 OVMax= 2.44D-05 + + Cycle 242 Pass 1 IDiag 3: + E= 89.1509326883943 Delta-E= -0.000000015751 Rises=F Damp=F + DIIS: error= 3.42D-05 at cycle 242 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.41D-05 + ErrMax= 3.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 1.71D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.616D-01-0.659D-01 0.374D-02-0.534D-02-0.154D-01 0.480D-02 + Coeff-Com: 0.158D-01 0.521D-02 0.102D-01-0.177D-01 0.128D+00-0.113D+00 + Coeff-Com: -0.476D-01 0.408D-01-0.301D-01 0.171D-01 0.970D-02 0.192D-02 + Coeff-Com: -0.446D+00 0.144D+01 + Coeff: 0.616D-01-0.659D-01 0.374D-02-0.534D-02-0.154D-01 0.480D-02 + Coeff: 0.158D-01 0.521D-02 0.102D-01-0.177D-01 0.128D+00-0.113D+00 + Coeff: -0.476D-01 0.408D-01-0.301D-01 0.171D-01 0.970D-02 0.192D-02 + Coeff: -0.446D+00 0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.72D-06 MaxDP=1.80D-04 DE=-1.58D-08 OVMax= 2.34D-04 + + Cycle 243 Pass 1 IDiag 3: + E= 89.1509322242619 Delta-E= -0.000000464132 Rises=F Damp=F + DIIS: error= 3.48D-05 at cycle 243 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.42D-05 + ErrMax= 3.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 1.70D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.105D+00-0.106D+00 0.626D-03-0.166D-02-0.262D-01 0.947D-02 + Coeff-Com: 0.218D-01-0.687D-04 0.123D-01-0.121D-01 0.115D+00-0.999D-01 + Coeff-Com: -0.449D-01 0.239D-01-0.237D-01 0.194D-01 0.945D-02 0.137D-02 + Coeff-Com: 0.244D+01-0.145D+01 + Coeff: 0.105D+00-0.106D+00 0.626D-03-0.166D-02-0.262D-01 0.947D-02 + Coeff: 0.218D-01-0.687D-04 0.123D-01-0.121D-01 0.115D+00-0.999D-01 + Coeff: -0.449D-01 0.239D-01-0.237D-01 0.194D-01 0.945D-02 0.137D-02 + Coeff: 0.244D+01-0.145D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.87D-06 MaxDP=2.65D-04 DE=-4.64D-07 OVMax= 3.58D-04 + + Cycle 244 Pass 1 IDiag 3: + E= 89.1509329087703 Delta-E= 0.000000684508 Rises=F Damp=F + DIIS: error= 3.40D-05 at cycle 244 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.40D-05 + ErrMax= 3.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 1.74D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.300D-02-0.114D-01 0.142D-01-0.448D-02-0.214D-01 0.164D-01 + Coeff-Com: 0.561D-02 0.643D-02 0.143D-01-0.116D-01 0.110D+00-0.956D-01 + Coeff-Com: -0.562D-01 0.418D-01-0.304D-01 0.247D-01 0.363D-02 0.138D-02 + Coeff-Com: -0.634D+00 0.163D+01 + Coeff: -0.300D-02-0.114D-01 0.142D-01-0.448D-02-0.214D-01 0.164D-01 + Coeff: 0.561D-02 0.643D-02 0.143D-01-0.116D-01 0.110D+00-0.956D-01 + Coeff: -0.562D-01 0.418D-01-0.304D-01 0.247D-01 0.363D-02 0.138D-02 + Coeff: -0.634D+00 0.163D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.79D-07 MaxDP=9.46D-06 DE= 6.85D-07 OVMax= 1.75D-05 + + Cycle 245 Pass 1 IDiag 3: + E= 89.1509328885631 Delta-E= -0.000000020207 Rises=F Damp=F + DIIS: error= 3.40D-05 at cycle 245 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.40D-05 + ErrMax= 3.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 1.69D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.622D-01-0.659D-01 0.267D-02-0.563D-02-0.153D-01 0.493D-02 + Coeff-Com: 0.166D-01 0.527D-02 0.112D-01-0.185D-01 0.125D+00-0.107D+00 + Coeff-Com: -0.573D-01 0.507D-01-0.349D-01 0.196D-01 0.821D-02 0.223D-02 + Coeff-Com: -0.353D+00 0.135D+01 + Coeff: 0.622D-01-0.659D-01 0.267D-02-0.563D-02-0.153D-01 0.493D-02 + Coeff: 0.166D-01 0.527D-02 0.112D-01-0.185D-01 0.125D+00-0.107D+00 + Coeff: -0.573D-01 0.507D-01-0.349D-01 0.196D-01 0.821D-02 0.223D-02 + Coeff: -0.353D+00 0.135D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.72D-06 MaxDP=1.79D-04 DE=-2.02D-08 OVMax= 2.35D-04 + + Cycle 246 Pass 1 IDiag 3: + E= 89.1509324257631 Delta-E= -0.000000462800 Rises=F Damp=F + DIIS: error= 3.46D-05 at cycle 246 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.40D-05 + ErrMax= 3.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 1.69D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.954D-01-0.966D-01 0.697D-03-0.261D-02-0.243D-01 0.810D-02 + Coeff-Com: 0.218D-01 0.852D-03 0.132D-01-0.138D-01 0.115D+00-0.986D-01 + Coeff-Com: -0.533D-01 0.353D-01-0.287D-01 0.216D-01 0.804D-02 0.156D-02 + Coeff-Com: 0.238D+01-0.138D+01 + Coeff: 0.954D-01-0.966D-01 0.697D-03-0.261D-02-0.243D-01 0.810D-02 + Coeff: 0.218D-01 0.852D-03 0.132D-01-0.138D-01 0.115D+00-0.986D-01 + Coeff: -0.533D-01 0.353D-01-0.287D-01 0.216D-01 0.804D-02 0.156D-02 + Coeff: 0.238D+01-0.138D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.71D-06 MaxDP=2.52D-04 DE=-4.63D-07 OVMax= 3.43D-04 + + Cycle 247 Pass 1 IDiag 3: + E= 89.1509330776107 Delta-E= 0.000000651848 Rises=F Damp=F + DIIS: error= 3.38D-05 at cycle 247 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.38D-05 + ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 1.73D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.144D-01-0.261D-01 0.110D-01-0.541D-02-0.193D-01 0.135D-01 + Coeff-Com: 0.898D-02 0.629D-02 0.144D-01-0.131D-01 0.109D+00-0.937D-01 + Coeff-Com: -0.597D-01 0.452D-01-0.317D-01 0.245D-01 0.403D-02 0.141D-02 + Coeff-Com: -0.689D+00 0.168D+01 + Coeff: 0.144D-01-0.261D-01 0.110D-01-0.541D-02-0.193D-01 0.135D-01 + Coeff: 0.898D-02 0.629D-02 0.144D-01-0.131D-01 0.109D+00-0.937D-01 + Coeff: -0.597D-01 0.452D-01-0.317D-01 0.245D-01 0.403D-02 0.141D-02 + Coeff: -0.689D+00 0.168D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.52D-07 MaxDP=1.04D-05 DE= 6.52D-07 OVMax= 1.69D-05 + + Cycle 248 Pass 1 IDiag 3: + E= 89.1509330746749 Delta-E= -0.000000002936 Rises=F Damp=F + DIIS: error= 3.38D-05 at cycle 248 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.38D-05 + ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-07 BMatP= 1.68D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.598D-01-0.639D-01 0.346D-02-0.577D-02-0.163D-01 0.582D-02 + Coeff-Com: 0.166D-01 0.520D-02 0.115D-01-0.193D-01 0.124D+00-0.107D+00 + Coeff-Com: -0.564D-01 0.514D-01-0.353D-01 0.189D-01 0.830D-02 0.286D-02 + Coeff-Com: -0.744D+00 0.174D+01 + Coeff: 0.598D-01-0.639D-01 0.346D-02-0.577D-02-0.163D-01 0.582D-02 + Coeff: 0.166D-01 0.520D-02 0.115D-01-0.193D-01 0.124D+00-0.107D+00 + Coeff: -0.564D-01 0.514D-01-0.353D-01 0.189D-01 0.830D-02 0.286D-02 + Coeff: -0.744D+00 0.174D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.72D-06 MaxDP=1.77D-04 DE=-2.94D-09 OVMax= 2.33D-04 + + Cycle 249 Pass 1 IDiag 3: + E= 89.1509326192345 Delta-E= -0.000000455440 Rises=F Damp=F + DIIS: error= 3.44D-05 at cycle 249 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.38D-05 + ErrMax= 3.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 1.67D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.867D-01-0.898D-01 0.316D-02-0.261D-02-0.254D-01 0.102D-01 + Coeff-Com: 0.199D-01 0.955D-03 0.143D-01-0.151D-01 0.115D+00-0.982D-01 + Coeff-Com: -0.542D-01 0.382D-01-0.313D-01 0.225D-01 0.752D-02 0.217D-02 + Coeff-Com: 0.230D+01-0.131D+01 + Coeff: 0.867D-01-0.898D-01 0.316D-02-0.261D-02-0.254D-01 0.102D-01 + Coeff: 0.199D-01 0.955D-03 0.143D-01-0.151D-01 0.115D+00-0.982D-01 + Coeff: -0.542D-01 0.382D-01-0.313D-01 0.225D-01 0.752D-02 0.217D-02 + Coeff: 0.230D+01-0.131D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.50D-06 MaxDP=2.35D-04 DE=-4.55D-07 OVMax= 3.10D-04 + + Cycle 250 Pass 1 IDiag 3: + E= 89.1509332217365 Delta-E= 0.000000602502 Rises=F Damp=F + DIIS: error= 3.37D-05 at cycle 250 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.37D-05 + ErrMax= 3.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-07 BMatP= 1.71D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.118D-01-0.242D-01 0.115D-01-0.497D-02-0.203D-01 0.139D-01 + Coeff-Com: 0.910D-02 0.607D-02 0.157D-01-0.153D-01 0.117D+00-0.101D+00 + Coeff-Com: -0.549D-01 0.408D-01-0.310D-01 0.234D-01 0.481D-02 0.216D-02 + Coeff-Com: -0.724D+00 0.172D+01 + Coeff: 0.118D-01-0.242D-01 0.115D-01-0.497D-02-0.203D-01 0.139D-01 + Coeff: 0.910D-02 0.607D-02 0.157D-01-0.153D-01 0.117D+00-0.101D+00 + Coeff: -0.549D-01 0.408D-01-0.310D-01 0.234D-01 0.481D-02 0.216D-02 + Coeff: -0.724D+00 0.172D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.25D-07 MaxDP=5.97D-06 DE= 6.03D-07 OVMax= 1.04D-05 + + Cycle 251 Pass 1 IDiag 3: + E= 89.1509332064497 Delta-E= -0.000000015287 Rises=F Damp=F + DIIS: error= 3.38D-05 at cycle 251 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.37D-05 + ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-07 BMatP= 1.67D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.400D-01-0.468D-01 0.612D-02-0.636D-02-0.154D-01 0.692D-02 + Coeff-Com: 0.139D-01 0.639D-02 0.126D-01-0.191D-01 0.122D+00-0.104D+00 + Coeff-Com: -0.604D-01 0.549D-01-0.367D-01 0.209D-01 0.665D-02 0.279D-02 + Coeff-Com: -0.187D+00 0.118D+01 + Coeff: 0.400D-01-0.468D-01 0.612D-02-0.636D-02-0.154D-01 0.692D-02 + Coeff: 0.139D-01 0.639D-02 0.126D-01-0.191D-01 0.122D+00-0.104D+00 + Coeff: -0.604D-01 0.549D-01-0.367D-01 0.209D-01 0.665D-02 0.279D-02 + Coeff: -0.187D+00 0.118D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.67D-06 MaxDP=1.76D-04 DE=-1.53D-08 OVMax= 2.35D-04 + + Cycle 252 Pass 1 IDiag 3: + E= 89.1509327504664 Delta-E= -0.000000455983 Rises=F Damp=F + DIIS: error= 3.43D-05 at cycle 252 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.38D-05 + ErrMax= 3.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 1.67D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.549D-01-0.614D-01 0.620D-02-0.382D-02-0.228D-01 0.102D-01 + Coeff-Com: 0.168D-01 0.323D-02 0.154D-01-0.161D-01 0.115D+00-0.975D-01 + Coeff-Com: -0.596D-01 0.447D-01-0.331D-01 0.236D-01 0.572D-02 0.248D-02 + Coeff-Com: 0.230D+01-0.131D+01 + Coeff: 0.549D-01-0.614D-01 0.620D-02-0.382D-02-0.228D-01 0.102D-01 + Coeff: 0.168D-01 0.323D-02 0.154D-01-0.161D-01 0.115D+00-0.975D-01 + Coeff: -0.596D-01 0.447D-01-0.331D-01 0.236D-01 0.572D-02 0.248D-02 + Coeff: 0.230D+01-0.131D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.45D-06 MaxDP=2.33D-04 DE=-4.56D-07 OVMax= 3.18D-04 + + Cycle 253 Pass 1 IDiag 3: + E= 89.1509333522426 Delta-E= 0.000000601776 Rises=F Damp=F + DIIS: error= 3.36D-05 at cycle 253 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.36D-05 + ErrMax= 3.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 1.70D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.197D-01-0.302D-01 0.999D-02-0.593D-02-0.192D-01 0.125D-01 + Coeff-Com: 0.105D-01 0.664D-02 0.158D-01-0.156D-01 0.105D+00-0.887D-01 + Coeff-Com: -0.646D-01 0.517D-01-0.349D-01 0.255D-01 0.370D-02 0.155D-02 + Coeff-Com: -0.768D+00 0.176D+01 + Coeff: 0.197D-01-0.302D-01 0.999D-02-0.593D-02-0.192D-01 0.125D-01 + Coeff: 0.105D-01 0.664D-02 0.158D-01-0.156D-01 0.105D+00-0.887D-01 + Coeff: -0.646D-01 0.517D-01-0.349D-01 0.255D-01 0.370D-02 0.155D-02 + Coeff: -0.768D+00 0.176D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.60D-07 MaxDP=7.78D-06 DE= 6.02D-07 OVMax= 1.53D-05 + + Cycle 254 Pass 1 IDiag 3: + E= 89.1509333671265 Delta-E= 0.000000014884 Rises=F Damp=F + DIIS: error= 3.36D-05 at cycle 254 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.36D-05 + ErrMax= 3.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 1.66D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.643D-01-0.682D-01 0.259D-02-0.592D-02-0.170D-01 0.680D-02 + Coeff-Com: 0.175D-01 0.501D-02 0.117D-01-0.210D-01 0.126D+00-0.108D+00 + Coeff-Com: -0.527D-01 0.477D-01-0.343D-01 0.163D-01 0.898D-02 0.417D-02 + Coeff-Com: -0.179D+01 0.279D+01 + Coeff: 0.643D-01-0.682D-01 0.259D-02-0.592D-02-0.170D-01 0.680D-02 + Coeff: 0.175D-01 0.501D-02 0.117D-01-0.210D-01 0.126D+00-0.108D+00 + Coeff: -0.527D-01 0.477D-01-0.343D-01 0.163D-01 0.898D-02 0.417D-02 + Coeff: -0.179D+01 0.279D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.69D-06 MaxDP=1.67D-04 DE= 1.49D-08 OVMax= 2.52D-04 + + Cycle 255 Pass 1 IDiag 3: + E= 89.1509329428409 Delta-E= -0.000000424286 Rises=F Damp=F + DIIS: error= 3.41D-05 at cycle 255 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.36D-05 + ErrMax= 3.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 1.65D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.907D-01-0.940D-01 0.274D-02-0.409D-02-0.252D-01 0.104D-01 + Coeff-Com: 0.219D-01 0.155D-02 0.138D-01-0.175D-01 0.124D+00-0.105D+00 + Coeff-Com: -0.565D-01 0.447D-01-0.352D-01 0.222D-01 0.729D-02 0.364D-02 + Coeff-Com: 0.215D+01-0.116D+01 + Coeff: 0.907D-01-0.940D-01 0.274D-02-0.409D-02-0.252D-01 0.104D-01 + Coeff: 0.219D-01 0.155D-02 0.138D-01-0.175D-01 0.124D+00-0.105D+00 + Coeff: -0.565D-01 0.447D-01-0.352D-01 0.222D-01 0.729D-02 0.364D-02 + Coeff: 0.215D+01-0.116D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.94D-06 MaxDP=1.88D-04 DE=-4.24D-07 OVMax= 2.61D-04 + + Cycle 256 Pass 1 IDiag 1: + E= 89.1509334087914 Delta-E= 0.000000465951 Rises=F Damp=F + DIIS: error= 3.37D-05 at cycle 256 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.37D-05 + ErrMax= 3.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 1.68D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.230D-02-0.165D-01 0.128D-01-0.371D-02-0.211D-01 0.108D-01 + Coeff-Com: 0.132D-01 0.530D-02 0.153D-01-0.193D-01 0.135D+00-0.119D+00 + Coeff-Com: -0.520D-01 0.443D-01-0.346D-01 0.218D-01 0.542D-02 0.460D-02 + Coeff-Com: -0.724D+00 0.172D+01 + Coeff: 0.230D-02-0.165D-01 0.128D-01-0.371D-02-0.211D-01 0.108D-01 + Coeff: 0.132D-01 0.530D-02 0.153D-01-0.193D-01 0.135D+00-0.119D+00 + Coeff: -0.520D-01 0.443D-01-0.346D-01 0.218D-01 0.542D-02 0.460D-02 + Coeff: -0.724D+00 0.172D+01 + RMSDP=6.71D-07 MaxDP=4.73D-05 DE= 4.66D-07 OVMax= 2.61D-04 + + Cycle 257 Pass 1 IDiag 3: + E= 89.1509332901378 Delta-E= -0.000000118654 Rises=F Damp=F + DIIS: error= 3.39D-05 at cycle 257 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.37D-05 + ErrMax= 3.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 1.65D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.134D+00 0.972D-01 0.339D-01-0.122D-02-0.186D-01 0.177D-01 + Coeff-Com: -0.632D-02 0.124D-01 0.175D-01-0.194D-01 0.156D+00-0.146D+00 + Coeff-Com: -0.410D-01 0.393D-01-0.324D-01 0.207D-01 0.269D-02 0.639D-02 + Coeff-Com: 0.608D+01-0.509D+01 + Coeff: -0.134D+00 0.972D-01 0.339D-01-0.122D-02-0.186D-01 0.177D-01 + Coeff: -0.632D-02 0.124D-01 0.175D-01-0.194D-01 0.156D+00-0.146D+00 + Coeff: -0.410D-01 0.393D-01-0.324D-01 0.207D-01 0.269D-02 0.639D-02 + Coeff: 0.608D+01-0.509D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.80D-06 MaxDP=1.28D-04 DE=-1.19D-07 OVMax= 2.27D-04 + + Cycle 258 Pass 1 IDiag 3: + E= 89.1509335534429 Delta-E= 0.000000263305 Rises=F Damp=F + DIIS: error= 3.30D-05 at cycle 258 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.30D-05 + ErrMax= 3.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-07 BMatP= 1.66D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.105D+00-0.932D-01-0.138D-01 0.212D-02-0.124D-01-0.526D-03 + Coeff-Com: 0.115D-01 0.344D-02 0.220D-01-0.135D-02 0.324D-01-0.558D-02 + Coeff-Com: -0.101D+00 0.466D-01-0.120D-01 0.183D-01 0.819D-02-0.805D-02 + Coeff-Com: -0.208D+01 0.308D+01 + Coeff: 0.105D+00-0.932D-01-0.138D-01 0.212D-02-0.124D-01-0.526D-03 + Coeff: 0.115D-01 0.344D-02 0.220D-01-0.135D-02 0.324D-01-0.558D-02 + Coeff: -0.101D+00 0.466D-01-0.120D-01 0.183D-01 0.819D-02-0.805D-02 + Coeff: -0.208D+01 0.308D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.66D-06 MaxDP=1.39D-04 DE= 2.63D-07 OVMax= 2.71D-04 + + Cycle 259 Pass 1 IDiag 3: + E= 89.1509336928630 Delta-E= 0.000000139420 Rises=F Damp=F + DIIS: error= 3.17D-05 at cycle 259 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.17D-05 + ErrMax= 3.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-07 BMatP= 1.63D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.209D-01-0.387D-01 0.205D-01-0.938D-02-0.155D-01 0.295D-01 + Coeff-Com: -0.176D-01 0.915D-02 0.233D-01 0.653D-02 0.826D-01-0.610D-01 + Coeff-Com: -0.131D+00 0.983D-01-0.461D-01 0.326D-01 0.187D-02-0.482D-02 + Coeff-Com: -0.106D+01 0.206D+01 + Coeff: 0.209D-01-0.387D-01 0.205D-01-0.938D-02-0.155D-01 0.295D-01 + Coeff: -0.176D-01 0.915D-02 0.233D-01 0.653D-02 0.826D-01-0.610D-01 + Coeff: -0.131D+00 0.983D-01-0.461D-01 0.326D-01 0.187D-02-0.482D-02 + Coeff: -0.106D+01 0.206D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.17D-06 MaxDP=2.22D-04 DE= 1.39D-07 OVMax= 2.96D-04 + + Cycle 260 Pass 1 IDiag 3: + E= 89.1509334522761 Delta-E= -0.000000240587 Rises=F Damp=F + DIIS: error= 3.05D-05 at cycle 260 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.05D-05 + ErrMax= 3.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 1.59D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.149D-01-0.229D-01 0.706D-02-0.524D-02-0.918D-02 0.816D-02 + Coeff-Com: 0.354D-02 0.714D-04 0.195D-01 0.342D-02 0.798D-01-0.584D-01 + Coeff-Com: -0.909D-01 0.527D-01-0.214D-01 0.186D-01 0.804D-02-0.640D-02 + Coeff-Com: 0.544D-01 0.944D+00 + Coeff: 0.149D-01-0.229D-01 0.706D-02-0.524D-02-0.918D-02 0.816D-02 + Coeff: 0.354D-02 0.714D-04 0.195D-01 0.342D-02 0.798D-01-0.584D-01 + Coeff: -0.909D-01 0.527D-01-0.214D-01 0.186D-01 0.804D-02-0.640D-02 + Coeff: 0.544D-01 0.944D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.13D-06 MaxDP=1.66D-04 DE=-2.41D-07 OVMax= 2.07D-04 + + Cycle 261 Pass 1 IDiag 3: + E= 89.1509330678427 Delta-E= -0.000000384433 Rises=F Damp=F + DIIS: error= 3.12D-05 at cycle 261 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.05D-05 + ErrMax= 3.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 1.58D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.378D-02-0.563D-02 0.723D-02-0.715D-03-0.147D-01 0.104D-01 + Coeff-Com: 0.462D-02-0.368D-02 0.228D-01 0.116D-01 0.545D-01-0.348D-01 + Coeff-Com: -0.951D-01 0.421D-01-0.105D-01 0.162D-01 0.980D-02-0.101D-01 + Coeff-Com: 0.204D+01-0.104D+01 + Coeff: -0.378D-02-0.563D-02 0.723D-02-0.715D-03-0.147D-01 0.104D-01 + Coeff: 0.462D-02-0.368D-02 0.228D-01 0.116D-01 0.545D-01-0.348D-01 + Coeff: -0.951D-01 0.421D-01-0.105D-01 0.162D-01 0.980D-02-0.101D-01 + Coeff: 0.204D+01-0.104D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.23D-06 MaxDP=1.59D-04 DE=-3.84D-07 OVMax= 2.29D-04 + + Cycle 262 Pass 1 IDiag 3: + E= 89.1509334638549 Delta-E= 0.000000396012 Rises=F Damp=F + DIIS: error= 3.05D-05 at cycle 262 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.05D-05 + ErrMax= 3.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 1.61D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.294D-01-0.369D-01 0.805D-02-0.714D-02-0.214D-01 0.241D-01 + Coeff-Com: 0.993D-03-0.440D-03 0.238D-01 0.928D-02 0.572D-01-0.361D-01 + Coeff-Com: -0.112D+00 0.634D-01-0.207D-01 0.207D-01 0.476D-02-0.682D-02 + Coeff-Com: -0.146D+01 0.246D+01 + Coeff: 0.294D-01-0.369D-01 0.805D-02-0.714D-02-0.214D-01 0.241D-01 + Coeff: 0.993D-03-0.440D-03 0.238D-01 0.928D-02 0.572D-01-0.361D-01 + Coeff: -0.112D+00 0.634D-01-0.207D-01 0.207D-01 0.476D-02-0.682D-02 + Coeff: -0.146D+01 0.246D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.19D-06 MaxDP=8.48D-05 DE= 3.96D-07 OVMax= 1.43D-04 + + Cycle 263 Pass 1 IDiag 3: + E= 89.1509336530498 Delta-E= 0.000000189195 Rises=F Damp=F + DIIS: error= 2.99D-05 at cycle 263 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.99D-05 + ErrMax= 2.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.588D-01-0.648D-01 0.161D-02 0.628D-02-0.153D-01 0.358D-02 + Coeff-Com: 0.831D-02 0.760D-03 0.121D-01-0.406D-02 0.102D+00-0.747D-01 + Coeff-Com: -0.846D-01 0.576D-01-0.316D-01 0.222D-01 0.778D-02-0.346D-02 + Coeff-Com: -0.126D+01 0.225D+01 + Coeff: 0.588D-01-0.648D-01 0.161D-02 0.628D-02-0.153D-01 0.358D-02 + Coeff: 0.831D-02 0.760D-03 0.121D-01-0.406D-02 0.102D+00-0.747D-01 + Coeff: -0.846D-01 0.576D-01-0.316D-01 0.222D-01 0.778D-02-0.346D-02 + Coeff: -0.126D+01 0.225D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.26D-06 MaxDP=1.05D-04 DE= 1.89D-07 OVMax= 1.19D-04 + + Cycle 264 Pass 1 IDiag 3: + E= 89.1509334960338 Delta-E= -0.000000157016 Rises=F Damp=F + DIIS: error= 2.98D-05 at cycle 264 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.98D-05 + ErrMax= 2.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 1.54D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.302D-01-0.378D-01 0.663D-02-0.397D-02-0.108D-01 0.865D-02 + Coeff-Com: 0.363D-02 0.178D-02 0.149D-01-0.187D-02 0.974D-01-0.750D-01 + Coeff-Com: -0.843D-01 0.575D-01-0.281D-01 0.207D-01 0.660D-02-0.422D-02 + Coeff-Com: 0.692D+00 0.306D+00 + Coeff: 0.302D-01-0.378D-01 0.663D-02-0.397D-02-0.108D-01 0.865D-02 + Coeff: 0.363D-02 0.178D-02 0.149D-01-0.187D-02 0.974D-01-0.750D-01 + Coeff: -0.843D-01 0.575D-01-0.281D-01 0.207D-01 0.660D-02-0.422D-02 + Coeff: 0.692D+00 0.306D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.65D-06 MaxDP=1.13D-04 DE=-1.57D-07 OVMax= 1.90D-04 + + Cycle 265 Pass 1 IDiag 3: + E= 89.1509332099358 Delta-E= -0.000000286098 Rises=F Damp=F + DIIS: error= 3.05D-05 at cycle 265 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.98D-05 + ErrMax= 3.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 1.54D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.972D-01 0.779D-01 0.198D-01-0.715D-02-0.983D-02 0.151D-01 + Coeff-Com: -0.638D-02 0.225D-02 0.230D-01 0.353D-02 0.606D-01-0.428D-01 + Coeff-Com: -0.787D-01 0.361D-01-0.135D-01 0.232D-01 0.161D-02-0.665D-02 + Coeff-Com: 0.363D+01-0.263D+01 + Coeff: -0.972D-01 0.779D-01 0.198D-01-0.715D-02-0.983D-02 0.151D-01 + Coeff: -0.638D-02 0.225D-02 0.230D-01 0.353D-02 0.606D-01-0.428D-01 + Coeff: -0.787D-01 0.361D-01-0.135D-01 0.232D-01 0.161D-02-0.665D-02 + Coeff: 0.363D+01-0.263D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.04D-06 MaxDP=2.88D-04 DE=-2.86D-07 OVMax= 4.88D-04 + + Cycle 266 Pass 1 IDiag 3: + E= 89.1509338630585 Delta-E= 0.000000653123 Rises=F Damp=F + DIIS: error= 2.86D-05 at cycle 266 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.86D-05 + ErrMax= 2.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 1.58D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.440D-01-0.446D-01-0.157D-02-0.110D-02-0.126D-01 0.799D-02 + Coeff-Com: 0.728D-02-0.119D-02 0.186D-01 0.242D-02 0.549D-01-0.231D-01 + Coeff-Com: -0.118D+00 0.694D-01-0.203D-01 0.227D-01 0.367D-02-0.844D-02 + Coeff-Com: -0.361D+00 0.136D+01 + Coeff: 0.440D-01-0.446D-01-0.157D-02-0.110D-02-0.126D-01 0.799D-02 + Coeff: 0.728D-02-0.119D-02 0.186D-01 0.242D-02 0.549D-01-0.231D-01 + Coeff: -0.118D+00 0.694D-01-0.203D-01 0.227D-01 0.367D-02-0.844D-02 + Coeff: -0.361D+00 0.136D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.01D-06 MaxDP=1.03D-04 DE= 6.53D-07 OVMax= 1.04D-04 + + Cycle 267 Pass 1 IDiag 3: + E= 89.1509337238531 Delta-E= -0.000000139205 Rises=F Damp=F + DIIS: error= 2.87D-05 at cycle 267 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.86D-05 + ErrMax= 2.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-07 BMatP= 1.52D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.413D-01-0.480D-01 0.728D-02-0.753D-02-0.124D-01 0.140D-01 + Coeff-Com: 0.226D-02 0.969D-03 0.130D-01-0.274D-02 0.993D-01-0.763D-01 + Coeff-Com: -0.823D-01 0.583D-01-0.282D-01 0.208D-01 0.586D-02-0.404D-02 + Coeff-Com: 0.155D+00 0.844D+00 + Coeff: 0.413D-01-0.480D-01 0.728D-02-0.753D-02-0.124D-01 0.140D-01 + Coeff: 0.226D-02 0.969D-03 0.130D-01-0.274D-02 0.993D-01-0.763D-01 + Coeff: -0.823D-01 0.583D-01-0.282D-01 0.208D-01 0.586D-02-0.404D-02 + Coeff: 0.155D+00 0.844D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.11D-06 MaxDP=1.61D-04 DE=-1.39D-07 OVMax= 1.90D-04 + + Cycle 268 Pass 1 IDiag 3: + E= 89.1509333604872 Delta-E= -0.000000363366 Rises=F Damp=F + DIIS: error= 2.92D-05 at cycle 268 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.87D-05 + ErrMax= 2.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 1.51D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.806D-01-0.879D-01 0.924D-02-0.765D-02-0.326D-01 0.403D-01 + Coeff-Com: -0.527D-02 0.337D-03 0.179D-01 0.337D-02 0.730D-01-0.511D-01 + Coeff-Com: -0.964D-01 0.631D-01-0.299D-01 0.232D-01 0.462D-02-0.374D-02 + Coeff-Com: 0.297D+01-0.197D+01 + Coeff: 0.806D-01-0.879D-01 0.924D-02-0.765D-02-0.326D-01 0.403D-01 + Coeff: -0.527D-02 0.337D-03 0.179D-01 0.337D-02 0.730D-01-0.511D-01 + Coeff: -0.964D-01 0.631D-01-0.299D-01 0.232D-01 0.462D-02-0.374D-02 + Coeff: 0.297D+01-0.197D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.02D-06 MaxDP=3.03D-04 DE=-3.63D-07 OVMax= 3.94D-04 + + Cycle 269 Pass 1 IDiag 3: + E= 89.1509340617895 Delta-E= 0.000000701302 Rises=F Damp=F + DIIS: error= 2.80D-05 at cycle 269 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.80D-05 + ErrMax= 2.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 1.54D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.225D-01 0.102D-01 0.893D-02 0.951D-03-0.190D-01 0.156D-01 + Coeff-Com: 0.278D-02-0.202D-02 0.171D-01 0.697D-02 0.725D-01-0.483D-01 + Coeff-Com: -0.918D-01 0.483D-01-0.164D-01 0.202D-01 0.385D-02-0.636D-02 + Coeff-Com: -0.516D+00 0.151D+01 + Coeff: -0.225D-01 0.102D-01 0.893D-02 0.951D-03-0.190D-01 0.156D-01 + Coeff: 0.278D-02-0.202D-02 0.171D-01 0.697D-02 0.725D-01-0.483D-01 + Coeff: -0.918D-01 0.483D-01-0.164D-01 0.202D-01 0.385D-02-0.636D-02 + Coeff: -0.516D+00 0.151D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.39D-07 MaxDP=2.06D-05 DE= 7.01D-07 OVMax= 2.96D-05 + + Cycle 270 Pass 1 IDiag 3: + E= 89.1509340487801 Delta-E= -0.000000013009 Rises=F Damp=F + DIIS: error= 2.81D-05 at cycle 270 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.80D-05 + ErrMax= 2.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 1.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.903D-01-0.921D-01 0.371D-02-0.962D-02-0.118D-01 0.964D-02 + Coeff-Com: 0.924D-02 0.307D-02 0.372D-02-0.112D-01 0.122D+00-0.107D+00 + Coeff-Com: -0.465D-01 0.452D-01-0.318D-01 0.204D-01 0.673D-02-0.102D-02 + Coeff-Com: -0.258D+00 0.126D+01 + Coeff: 0.903D-01-0.921D-01 0.371D-02-0.962D-02-0.118D-01 0.964D-02 + Coeff: 0.924D-02 0.307D-02 0.372D-02-0.112D-01 0.122D+00-0.107D+00 + Coeff: -0.465D-01 0.452D-01-0.318D-01 0.204D-01 0.673D-02-0.102D-02 + Coeff: -0.258D+00 0.126D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.37D-06 MaxDP=1.81D-04 DE=-1.30D-08 OVMax= 1.88D-04 + + Cycle 271 Pass 1 IDiag 3: + E= 89.1509336616664 Delta-E= -0.000000387114 Rises=F Damp=F + DIIS: error= 2.86D-05 at cycle 271 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.81D-05 + ErrMax= 2.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-07 BMatP= 1.47D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.196D+00-0.190D+00-0.370D-02-0.363D-02-0.338D-01 0.259D-01 + Coeff-Com: 0.128D-01-0.254D-02 0.666D-02-0.831D-03 0.110D+00-0.917D-01 + Coeff-Com: -0.611D-01 0.386D-01-0.272D-01 0.215D-01 0.729D-02-0.173D-02 + Coeff-Com: 0.284D+01-0.184D+01 + Coeff: 0.196D+00-0.190D+00-0.370D-02-0.363D-02-0.338D-01 0.259D-01 + Coeff: 0.128D-01-0.254D-02 0.666D-02-0.831D-03 0.110D+00-0.917D-01 + Coeff: -0.611D-01 0.386D-01-0.272D-01 0.215D-01 0.729D-02-0.173D-02 + Coeff: 0.284D+01-0.184D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.23D-06 MaxDP=3.41D-04 DE=-3.87D-07 OVMax= 3.62D-04 + + Cycle 272 Pass 1 IDiag 3: + E= 89.1509343871103 Delta-E= 0.000000725444 Rises=F Damp=F + DIIS: error= 2.76D-05 at cycle 272 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.76D-05 + ErrMax= 2.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 1.51D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.572D-01 0.360D-01 0.187D-01 0.319D-03-0.252D-01 0.241D-01 + Coeff-Com: -0.271D-02 0.406D-02 0.121D-01-0.100D-02 0.103D+00-0.901D-01 + Coeff-Com: -0.609D-01 0.422D-01-0.240D-01 0.223D-01 0.207D-02-0.199D-02 + Coeff-Com: -0.467D+00 0.146D+01 + Coeff: -0.572D-01 0.360D-01 0.187D-01 0.319D-03-0.252D-01 0.241D-01 + Coeff: -0.271D-02 0.406D-02 0.121D-01-0.100D-02 0.103D+00-0.901D-01 + Coeff: -0.609D-01 0.422D-01-0.240D-01 0.223D-01 0.207D-02-0.199D-02 + Coeff: -0.467D+00 0.146D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.73D-07 MaxDP=1.74D-05 DE= 7.25D-07 OVMax= 2.65D-05 + + Cycle 273 Pass 1 IDiag 3: + E= 89.1509343478119 Delta-E= -0.000000039298 Rises=F Damp=F + DIIS: error= 2.78D-05 at cycle 273 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.76D-05 + ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 1.45D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.687D-01-0.707D-01 0.260D-02-0.661D-02-0.116D-01 0.592D-02 + Coeff-Com: 0.112D-01 0.179D-02 0.613D-02-0.957D-02 0.113D+00-0.941D-01 + Coeff-Com: -0.539D-01 0.435D-01-0.284D-01 0.195D-01 0.741D-02-0.228D-02 + Coeff-Com: -0.386D-01 0.104D+01 + Coeff: 0.687D-01-0.707D-01 0.260D-02-0.661D-02-0.116D-01 0.592D-02 + Coeff: 0.112D-01 0.179D-02 0.613D-02-0.957D-02 0.113D+00-0.941D-01 + Coeff: -0.539D-01 0.435D-01-0.284D-01 0.195D-01 0.741D-02-0.228D-02 + Coeff: -0.386D-01 0.104D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.31D-06 MaxDP=1.75D-04 DE=-3.93D-08 OVMax= 1.88D-04 + + Cycle 274 Pass 1 IDiag 3: + E= 89.1509339667919 Delta-E= -0.000000381020 Rises=F Damp=F + DIIS: error= 2.83D-05 at cycle 274 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.78D-05 + ErrMax= 2.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-07 BMatP= 1.45D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D+00-0.127D+00-0.381D-02-0.538D-03-0.300D-01 0.147D-01 + Coeff-Com: 0.188D-01-0.339D-02 0.852D-02-0.313D-02 0.988D-01-0.788D-01 + Coeff-Com: -0.551D-01 0.272D-01-0.194D-01 0.180D-01 0.887D-02-0.298D-02 + Coeff-Com: 0.275D+01-0.175D+01 + Coeff: 0.131D+00-0.127D+00-0.381D-02-0.538D-03-0.300D-01 0.147D-01 + Coeff: 0.188D-01-0.339D-02 0.852D-02-0.313D-02 0.988D-01-0.788D-01 + Coeff: -0.551D-01 0.272D-01-0.194D-01 0.180D-01 0.887D-02-0.298D-02 + Coeff: 0.275D+01-0.175D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.97D-06 MaxDP=3.10D-04 DE=-3.81D-07 OVMax= 3.52D-04 + + Cycle 275 Pass 1 IDiag 3: + E= 89.1509346415778 Delta-E= 0.000000674786 Rises=F Damp=F + DIIS: error= 2.74D-05 at cycle 275 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.74D-05 + ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 1.48D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.541D-02-0.835D-02 0.117D-01-0.916D-03-0.251D-01 0.241D-01 + Coeff-Com: 0.240D-03 0.309D-02 0.112D-01-0.244D-02 0.896D-01-0.709D-01 + Coeff-Com: -0.685D-01 0.476D-01-0.273D-01 0.238D-01 0.225D-02-0.217D-02 + Coeff-Com: -0.529D+00 0.153D+01 + Coeff: -0.541D-02-0.835D-02 0.117D-01-0.916D-03-0.251D-01 0.241D-01 + Coeff: 0.240D-03 0.309D-02 0.112D-01-0.244D-02 0.896D-01-0.709D-01 + Coeff: -0.685D-01 0.476D-01-0.273D-01 0.238D-01 0.225D-02-0.217D-02 + Coeff: -0.529D+00 0.153D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.93D-07 MaxDP=1.00D-05 DE= 6.75D-07 OVMax= 1.68D-05 + + Cycle 276 Pass 1 IDiag 3: + E= 89.1509346242947 Delta-E= -0.000000017283 Rises=F Damp=F + DIIS: error= 2.74D-05 at cycle 276 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.74D-05 + ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 1.43D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.690D-01-0.714D-01 0.236D-02-0.438D-02-0.113D-01 0.203D-02 + Coeff-Com: 0.135D-01 0.291D-02 0.548D-02-0.122D-01 0.118D+00-0.101D+00 + Coeff-Com: -0.476D-01 0.396D-01-0.271D-01 0.186D-01 0.776D-02-0.141D-02 + Coeff-Com: -0.263D+00 0.126D+01 + Coeff: 0.690D-01-0.714D-01 0.236D-02-0.438D-02-0.113D-01 0.203D-02 + Coeff: 0.135D-01 0.291D-02 0.548D-02-0.122D-01 0.118D+00-0.101D+00 + Coeff: -0.476D-01 0.396D-01-0.271D-01 0.186D-01 0.776D-02-0.141D-02 + Coeff: -0.263D+00 0.126D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.38D-06 MaxDP=1.76D-04 DE=-1.73D-08 OVMax= 1.87D-04 + + Cycle 277 Pass 1 IDiag 3: + E= 89.1509342432246 Delta-E= -0.000000381070 Rises=F Damp=F + DIIS: error= 2.80D-05 at cycle 277 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.74D-05 + ErrMax= 2.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-07 BMatP= 1.42D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.121D+00-0.120D+00-0.179D-02 0.357D-02-0.323D-01 0.146D-01 + Coeff-Com: 0.186D-01-0.248D-02 0.927D-02-0.638D-02 0.109D+00-0.894D-01 + Coeff-Com: -0.539D-01 0.278D-01-0.201D-01 0.184D-01 0.841D-02-0.147D-02 + Coeff-Com: 0.268D+01-0.168D+01 + Coeff: 0.121D+00-0.120D+00-0.179D-02 0.357D-02-0.323D-01 0.146D-01 + Coeff: 0.186D-01-0.248D-02 0.927D-02-0.638D-02 0.109D+00-0.894D-01 + Coeff: -0.539D-01 0.278D-01-0.201D-01 0.184D-01 0.841D-02-0.147D-02 + Coeff: 0.268D+01-0.168D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.91D-06 MaxDP=3.02D-04 DE=-3.81D-07 OVMax= 3.35D-04 + + Cycle 278 Pass 1 IDiag 3: + E= 89.1509348957106 Delta-E= 0.000000652486 Rises=F Damp=F + DIIS: error= 2.71D-05 at cycle 278 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.71D-05 + ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 1.46D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.196D-01 0.409D-02 0.139D-01-0.712D-04-0.266D-01 0.224D-01 + Coeff-Com: 0.191D-02 0.401D-02 0.115D-01-0.506D-02 0.979D-01-0.836D-01 + Coeff-Com: -0.568D-01 0.390D-01-0.239D-01 0.219D-01 0.303D-02-0.152D-02 + Coeff-Com: -0.526D+00 0.152D+01 + Coeff: -0.196D-01 0.409D-02 0.139D-01-0.712D-04-0.266D-01 0.224D-01 + Coeff: 0.191D-02 0.401D-02 0.115D-01-0.506D-02 0.979D-01-0.836D-01 + Coeff: -0.568D-01 0.390D-01-0.239D-01 0.219D-01 0.303D-02-0.152D-02 + Coeff: -0.526D+00 0.152D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.15D-07 MaxDP=1.46D-05 DE= 6.52D-07 OVMax= 1.47D-05 + + Cycle 279 Pass 1 IDiag 3: + E= 89.1509348664649 Delta-E= -0.000000029246 Rises=F Damp=F + DIIS: error= 2.72D-05 at cycle 279 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.71D-05 + ErrMax= 2.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 1.41D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.609D-01-0.638D-01 0.267D-02-0.475D-02-0.118D-01 0.340D-02 + Coeff-Com: 0.131D-01 0.274D-02 0.657D-02-0.124D-01 0.114D+00-0.943D-01 + Coeff-Com: -0.542D-01 0.452D-01-0.297D-01 0.199D-01 0.692D-02-0.118D-02 + Coeff-Com: -0.131D+00 0.113D+01 + Coeff: 0.609D-01-0.638D-01 0.267D-02-0.475D-02-0.118D-01 0.340D-02 + Coeff: 0.131D-01 0.274D-02 0.657D-02-0.124D-01 0.114D+00-0.943D-01 + Coeff: -0.542D-01 0.452D-01-0.297D-01 0.199D-01 0.692D-02-0.118D-02 + Coeff: -0.131D+00 0.113D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.36D-06 MaxDP=1.75D-04 DE=-2.92D-08 OVMax= 1.87D-04 + + Cycle 280 Pass 1 IDiag 3: + E= 89.1509344881324 Delta-E= -0.000000378333 Rises=F Damp=F + DIIS: error= 2.78D-05 at cycle 280 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.72D-05 + ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-07 BMatP= 1.41D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.986D-01-0.983D-01-0.145D-02 0.202D-02-0.294D-01 0.125D-01 + Coeff-Com: 0.194D-01-0.224D-02 0.101D-01-0.790D-02 0.105D+00-0.841D-01 + Coeff-Com: -0.577D-01 0.337D-01-0.228D-01 0.194D-01 0.751D-02-0.120D-02 + Coeff-Com: 0.258D+01-0.158D+01 + Coeff: 0.986D-01-0.983D-01-0.145D-02 0.202D-02-0.294D-01 0.125D-01 + Coeff: 0.194D-01-0.224D-02 0.101D-01-0.790D-02 0.105D+00-0.841D-01 + Coeff: -0.577D-01 0.337D-01-0.228D-01 0.194D-01 0.751D-02-0.120D-02 + Coeff: 0.258D+01-0.158D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.67D-06 MaxDP=2.81D-04 DE=-3.78D-07 OVMax= 3.15D-04 + + Cycle 281 Pass 1 IDiag 3: + E= 89.1509350954839 Delta-E= 0.000000607351 Rises=F Damp=F + DIIS: error= 2.69D-05 at cycle 281 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.69D-05 + ErrMax= 2.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 1.44D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.200D-02-0.142D-01 0.101D-01-0.101D-02-0.241D-01 0.199D-01 + Coeff-Com: 0.421D-02 0.391D-02 0.114D-01-0.662D-02 0.974D-01-0.794D-01 + Coeff-Com: -0.652D-01 0.475D-01-0.281D-01 0.233D-01 0.278D-02-0.114D-02 + Coeff-Com: -0.590D+00 0.159D+01 + Coeff: 0.200D-02-0.142D-01 0.101D-01-0.101D-02-0.241D-01 0.199D-01 + Coeff: 0.421D-02 0.391D-02 0.114D-01-0.662D-02 0.974D-01-0.794D-01 + Coeff: -0.652D-01 0.475D-01-0.281D-01 0.233D-01 0.278D-02-0.114D-02 + Coeff: -0.590D+00 0.159D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.72D-07 MaxDP=1.09D-05 DE= 6.07D-07 OVMax= 1.73D-05 + + Cycle 282 Pass 1 IDiag 3: + E= 89.1509350829137 Delta-E= -0.000000012570 Rises=F Damp=F + DIIS: error= 2.70D-05 at cycle 282 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.69D-05 + ErrMax= 2.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 1.39D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.607D-01-0.639D-01 0.329D-02-0.526D-02-0.122D-01 0.412D-02 + Coeff-Com: 0.128D-01 0.341D-02 0.685D-02-0.135D-01 0.115D+00-0.973D-01 + Coeff-Com: -0.498D-01 0.428D-01-0.295D-01 0.193D-01 0.705D-02-0.536D-03 + Coeff-Com: -0.353D+00 0.135D+01 + Coeff: 0.607D-01-0.639D-01 0.329D-02-0.526D-02-0.122D-01 0.412D-02 + Coeff: 0.128D-01 0.341D-02 0.685D-02-0.135D-01 0.115D+00-0.973D-01 + Coeff: -0.498D-01 0.428D-01-0.295D-01 0.193D-01 0.705D-02-0.536D-03 + Coeff: -0.353D+00 0.135D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.39D-06 MaxDP=1.75D-04 DE=-1.26D-08 OVMax= 1.88D-04 + + Cycle 283 Pass 1 IDiag 3: + E= 89.1509347064512 Delta-E= -0.000000376463 Rises=F Damp=F + DIIS: error= 2.75D-05 at cycle 283 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.70D-05 + ErrMax= 2.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 1.39D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.932D-01-0.949D-01 0.595D-03 0.144D-02-0.309D-01 0.162D-01 + Coeff-Com: 0.165D-01-0.408D-03 0.104D-01-0.871D-02 0.106D+00-0.883D-01 + Coeff-Com: -0.538D-01 0.329D-01-0.246D-01 0.202D-01 0.707D-02-0.431D-03 + Coeff-Com: 0.254D+01-0.154D+01 + Coeff: 0.932D-01-0.949D-01 0.595D-03 0.144D-02-0.309D-01 0.162D-01 + Coeff: 0.165D-01-0.408D-03 0.104D-01-0.871D-02 0.106D+00-0.883D-01 + Coeff: -0.538D-01 0.329D-01-0.246D-01 0.202D-01 0.707D-02-0.431D-03 + Coeff: 0.254D+01-0.154D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.62D-06 MaxDP=2.74D-04 DE=-3.76D-07 OVMax= 3.01D-04 + + Cycle 284 Pass 1 IDiag 3: + E= 89.1509352956637 Delta-E= 0.000000589213 Rises=F Damp=F + DIIS: error= 2.67D-05 at cycle 284 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.67D-05 + ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 1.42D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.292D-02-0.982D-02 0.107D-01-0.513D-03-0.253D-01 0.201D-01 + Coeff-Com: 0.480D-02 0.367D-02 0.120D-01-0.744D-02 0.973D-01-0.807D-01 + Coeff-Com: -0.592D-01 0.422D-01-0.272D-01 0.230D-01 0.274D-02-0.445D-03 + Coeff-Com: -0.595D+00 0.159D+01 + Coeff: -0.292D-02-0.982D-02 0.107D-01-0.513D-03-0.253D-01 0.201D-01 + Coeff: 0.480D-02 0.367D-02 0.120D-01-0.744D-02 0.973D-01-0.807D-01 + Coeff: -0.592D-01 0.422D-01-0.272D-01 0.230D-01 0.274D-02-0.445D-03 + Coeff: -0.595D+00 0.159D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.60D-07 MaxDP=8.84D-06 DE= 5.89D-07 OVMax= 1.24D-05 + + Cycle 285 Pass 1 IDiag 3: + E= 89.1509352772746 Delta-E= -0.000000018389 Rises=F Damp=F + DIIS: error= 2.68D-05 at cycle 285 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.67D-05 + ErrMax= 2.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 1.38D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.529D-01-0.570D-01 0.393D-02-0.521D-02-0.126D-01 0.469D-02 + Coeff-Com: 0.125D-01 0.387D-02 0.769D-02-0.142D-01 0.114D+00-0.952D-01 + Coeff-Com: -0.535D-01 0.459D-01-0.308D-01 0.197D-01 0.665D-02-0.304D-03 + Coeff-Com: -0.247D+00 0.124D+01 + Coeff: 0.529D-01-0.570D-01 0.393D-02-0.521D-02-0.126D-01 0.469D-02 + Coeff: 0.125D-01 0.387D-02 0.769D-02-0.142D-01 0.114D+00-0.952D-01 + Coeff: -0.535D-01 0.459D-01-0.308D-01 0.197D-01 0.665D-02-0.304D-03 + Coeff: -0.247D+00 0.124D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.38D-06 MaxDP=1.74D-04 DE=-1.84D-08 OVMax= 1.86D-04 + + Cycle 286 Pass 1 IDiag 1: + E= 89.1509349018688 Delta-E= -0.000000375406 Rises=F Damp=F + DIIS: error= 2.74D-05 at cycle 286 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.68D-05 + ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 1.38D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.765D-01-0.792D-01 0.156D-02 0.747D-03-0.289D-01 0.147D-01 + Coeff-Com: 0.164D-01-0.173D-03 0.114D-01-0.992D-02 0.105D+00-0.856D-01 + Coeff-Com: -0.564D-01 0.363D-01-0.257D-01 0.200D-01 0.688D-02-0.204D-03 + Coeff-Com: 0.246D+01-0.147D+01 + Coeff: 0.765D-01-0.792D-01 0.156D-02 0.747D-03-0.289D-01 0.147D-01 + Coeff: 0.164D-01-0.173D-03 0.114D-01-0.992D-02 0.105D+00-0.856D-01 + Coeff: -0.564D-01 0.363D-01-0.257D-01 0.200D-01 0.688D-02-0.204D-03 + Coeff: 0.246D+01-0.147D+01 + RMSDP=3.44D-06 MaxDP=2.59D-04 DE=-3.75D-07 OVMax= 1.86D-04 + + Cycle 287 Pass 1 IDiag 3: + E= 89.1509354603686 Delta-E= 0.000000558500 Rises=F Damp=F + DIIS: error= 2.66D-05 at cycle 287 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.66D-05 + ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 1.41D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.111D-01-0.786D-02 0.193D-01-0.363D-03-0.411D-01 0.330D-01 + Coeff-Com: 0.423D-02 0.549D-02 0.187D-01-0.126D-01 0.113D+00-0.102D+00 + Coeff-Com: -0.563D-01 0.440D-01-0.342D-01 0.240D-01 0.241D-02 0.467D-02 + Coeff-Com: -0.186D+01 0.286D+01 + Coeff: -0.111D-01-0.786D-02 0.193D-01-0.363D-03-0.411D-01 0.330D-01 + Coeff: 0.423D-02 0.549D-02 0.187D-01-0.126D-01 0.113D+00-0.102D+00 + Coeff: -0.563D-01 0.440D-01-0.342D-01 0.240D-01 0.241D-02 0.467D-02 + Coeff: -0.186D+01 0.286D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.96D-06 MaxDP=3.12D-04 DE= 5.58D-07 OVMax= 3.49D-04 + + Cycle 288 Pass 1 IDiag 3: + E= 89.1509361194703 Delta-E= 0.000000659102 Rises=F Damp=F + DIIS: error= 2.58D-05 at cycle 288 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.58D-05 + ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 1.36D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-01-0.197D-01 0.577D-02 0.386D-03-0.198D-01 0.949D-02 + Coeff-Com: 0.104D-01 0.305D-02 0.163D-01-0.116D-01 0.946D-01-0.779D-01 + Coeff-Com: -0.594D-01 0.409D-01-0.264D-01 0.237D-01 0.304D-02-0.139D-02 + Coeff-Com: -0.114D+00 0.111D+01 + Coeff: 0.113D-01-0.197D-01 0.577D-02 0.386D-03-0.198D-01 0.949D-02 + Coeff: 0.104D-01 0.305D-02 0.163D-01-0.116D-01 0.946D-01-0.779D-01 + Coeff: -0.594D-01 0.409D-01-0.264D-01 0.237D-01 0.304D-02-0.139D-02 + Coeff: -0.114D+00 0.111D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.83D-06 MaxDP=1.33D-04 DE= 6.59D-07 OVMax= 1.40D-04 + + Cycle 289 Pass 1 IDiag 3: + E= 89.1509358330031 Delta-E= -0.000000286467 Rises=F Damp=F + DIIS: error= 2.63D-05 at cycle 289 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.58D-05 + ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 1.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.198D-01-0.281D-01 0.718D-02-0.278D-02-0.162D-01 0.889D-02 + Coeff-Com: 0.876D-02 0.387D-02 0.145D-01-0.125D-01 0.103D+00-0.861D-01 + Coeff-Com: -0.591D-01 0.450D-01-0.291D-01 0.234D-01 0.347D-02-0.105D-02 + Coeff-Com: 0.524D+00 0.473D+00 + Coeff: 0.198D-01-0.281D-01 0.718D-02-0.278D-02-0.162D-01 0.889D-02 + Coeff: 0.876D-02 0.387D-02 0.145D-01-0.125D-01 0.103D+00-0.861D-01 + Coeff: -0.591D-01 0.450D-01-0.291D-01 0.234D-01 0.347D-02-0.105D-02 + Coeff: 0.524D+00 0.473D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.32D-06 MaxDP=9.96D-05 DE=-2.86D-07 OVMax= 1.04D-04 + + Cycle 290 Pass 1 IDiag 3: + E= 89.1509356223532 Delta-E= -0.000000210650 Rises=F Damp=F + DIIS: error= 2.65D-05 at cycle 290 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.63D-05 + ErrMax= 2.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 1.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.376D-01-0.458D-01 0.840D-02-0.388D-02-0.186D-01 0.109D-01 + Coeff-Com: 0.987D-02 0.227D-02 0.168D-01-0.147D-01 0.113D+00-0.951D-01 + Coeff-Com: -0.563D-01 0.397D-01-0.298D-01 0.260D-01 0.253D-02-0.113D-03 + Coeff-Com: 0.248D+01-0.148D+01 + Coeff: 0.376D-01-0.458D-01 0.840D-02-0.388D-02-0.186D-01 0.109D-01 + Coeff: 0.987D-02 0.227D-02 0.168D-01-0.147D-01 0.113D+00-0.951D-01 + Coeff: -0.563D-01 0.397D-01-0.298D-01 0.260D-01 0.253D-02-0.113D-03 + Coeff: 0.248D+01-0.148D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.66D-07 MaxDP=7.86D-05 DE=-2.11D-07 OVMax= 8.82D-05 + + Cycle 291 Pass 1 IDiag 3: + E= 89.1509357849418 Delta-E= 0.000000162589 Rises=F Damp=F + DIIS: error= 2.63D-05 at cycle 291 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.63D-05 + ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 1.35D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.229D-01 0.102D-01 0.970D-02-0.392D-02-0.110D-01 0.488D-02 + Coeff-Com: 0.975D-02 0.522D-02 0.148D-01-0.170D-01 0.107D+00-0.828D-01 + Coeff-Com: -0.594D-01 0.415D-01-0.283D-01 0.213D-01 0.374D-02-0.307D-04 + Coeff-Com: -0.296D+01 0.396D+01 + Coeff: -0.229D-01 0.102D-01 0.970D-02-0.392D-02-0.110D-01 0.488D-02 + Coeff: 0.975D-02 0.522D-02 0.148D-01-0.170D-01 0.107D+00-0.828D-01 + Coeff: -0.594D-01 0.415D-01-0.283D-01 0.213D-01 0.374D-02-0.307D-04 + Coeff: -0.296D+01 0.396D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.36D-07 MaxDP=6.26D-05 DE= 1.63D-07 OVMax= 8.18D-05 + + Cycle 292 Pass 1 IDiag 3: + E= 89.1509359071806 Delta-E= 0.000000122239 Rises=F Damp=F + DIIS: error= 2.62D-05 at cycle 292 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.62D-05 + ErrMax= 2.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 1.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.439D-01-0.444D-01 0.371D-02-0.995D-02 0.159D-02-0.390D-02 + Coeff-Com: 0.736D-02 0.215D-03 0.122D-01-0.821D-02 0.907D-01-0.771D-01 + Coeff-Com: -0.666D-01 0.674D-01-0.363D-01 0.209D-01 0.279D-02-0.211D-02 + Coeff-Com: -0.258D+01 0.357D+01 + Coeff: 0.439D-01-0.444D-01 0.371D-02-0.995D-02 0.159D-02-0.390D-02 + Coeff: 0.736D-02 0.215D-03 0.122D-01-0.821D-02 0.907D-01-0.771D-01 + Coeff: -0.666D-01 0.674D-01-0.363D-01 0.209D-01 0.279D-02-0.211D-02 + Coeff: -0.258D+01 0.357D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.56D-06 MaxDP=1.27D-04 DE= 1.22D-07 OVMax= 2.00D-04 + + Cycle 293 Pass 1 IDiag 3: + E= 89.1509358777612 Delta-E= -0.000000029419 Rises=F Damp=F + DIIS: error= 2.62D-05 at cycle 293 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.62D-05 + ErrMax= 2.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 1.33D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.357D-03-0.356D-02 0.859D-04-0.355D-02 0.867D-02-0.103D-01 + Coeff-Com: 0.735D-02 0.129D-02 0.948D-02-0.167D-03 0.647D-01-0.512D-01 + Coeff-Com: -0.721D-01 0.579D-01-0.234D-01 0.178D-01 0.595D-02-0.798D-02 + Coeff-Com: -0.463D+00 0.146D+01 + Coeff: -0.357D-03-0.356D-02 0.859D-04-0.355D-02 0.867D-02-0.103D-01 + Coeff: 0.735D-02 0.129D-02 0.948D-02-0.167D-03 0.647D-01-0.512D-01 + Coeff: -0.721D-01 0.579D-01-0.234D-01 0.178D-01 0.595D-02-0.798D-02 + Coeff: -0.463D+00 0.146D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.21D-06 MaxDP=1.72D-04 DE=-2.94D-08 OVMax= 1.60D-04 + + Cycle 294 Pass 1 IDiag 3: + E= 89.1509355371072 Delta-E= -0.000000340654 Rises=F Damp=F + DIIS: error= 2.65D-05 at cycle 294 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.62D-05 + ErrMax= 2.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 1.32D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.374D-01 0.299D-01 0.160D-02 0.130D-02 0.122D-02-0.965D-02 + Coeff-Com: 0.121D-01 0.130D-02 0.118D-01-0.175D-02 0.632D-01-0.499D-01 + Coeff-Com: -0.727D-01 0.563D-01-0.228D-01 0.179D-01 0.592D-02-0.739D-02 + Coeff-Com: 0.234D+01-0.134D+01 + Coeff: -0.374D-01 0.299D-01 0.160D-02 0.130D-02 0.122D-02-0.965D-02 + Coeff: 0.121D-01 0.130D-02 0.118D-01-0.175D-02 0.632D-01-0.499D-01 + Coeff: -0.727D-01 0.563D-01-0.228D-01 0.179D-01 0.592D-02-0.739D-02 + Coeff: 0.234D+01-0.134D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.28D-06 MaxDP=2.33D-04 DE=-3.41D-07 OVMax= 2.78D-04 + + Cycle 295 Pass 1 IDiag 3: + E= 89.1509360040118 Delta-E= 0.000000466905 Rises=F Damp=F + DIIS: error= 2.62D-05 at cycle 295 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.62D-05 + ErrMax= 2.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 1.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.294D-01-0.350D-01 0.461D-02-0.516D-02-0.589D-02-0.697D-03 + Coeff-Com: 0.122D-01-0.252D-03 0.138D-01-0.746D-02 0.109D+00-0.958D-01 + Coeff-Com: -0.687D-01 0.582D-01-0.297D-01 0.218D-01 0.541D-02-0.419D-02 + Coeff-Com: -0.530D+00 0.153D+01 + Coeff: 0.294D-01-0.350D-01 0.461D-02-0.516D-02-0.589D-02-0.697D-03 + Coeff: 0.122D-01-0.252D-03 0.138D-01-0.746D-02 0.109D+00-0.958D-01 + Coeff: -0.687D-01 0.582D-01-0.297D-01 0.218D-01 0.541D-02-0.419D-02 + Coeff: -0.530D+00 0.153D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.29D-07 MaxDP=4.45D-05 DE= 4.67D-07 OVMax= 6.60D-05 + + Cycle 296 Pass 1 IDiag 3: + E= 89.1509359099045 Delta-E= -0.000000094107 Rises=F Damp=F + DIIS: error= 2.64D-05 at cycle 296 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.62D-05 + ErrMax= 2.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 1.32D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.503D-01-0.521D-01 0.127D-02-0.687D-02 0.713D-03-0.315D-02 + Coeff-Com: 0.888D-02-0.161D-02 0.148D-01-0.112D-02 0.100D+00-0.896D-01 + Coeff-Com: -0.745D-01 0.608D-01-0.280D-01 0.224D-01 0.505D-02-0.665D-02 + Coeff-Com: 0.223D+01-0.124D+01 + Coeff: 0.503D-01-0.521D-01 0.127D-02-0.687D-02 0.713D-03-0.315D-02 + Coeff: 0.888D-02-0.161D-02 0.148D-01-0.112D-02 0.100D+00-0.896D-01 + Coeff: -0.745D-01 0.608D-01-0.280D-01 0.224D-01 0.505D-02-0.665D-02 + Coeff: 0.223D+01-0.124D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.28D-06 MaxDP=9.12D-05 DE=-9.41D-08 OVMax= 1.46D-04 + + Cycle 297 Pass 1 IDiag 3: + E= 89.1509357873001 Delta-E= -0.000000122604 Rises=F Damp=F + DIIS: error= 2.63D-05 at cycle 297 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.63D-05 + ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 1.32D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.176D-01-0.241D-01 0.556D-02-0.566D-02-0.180D-02-0.144D-02 + Coeff-Com: 0.815D-02 0.230D-02 0.978D-02-0.831D-02 0.950D-01-0.780D-01 + Coeff-Com: -0.680D-01 0.601D-01-0.309D-01 0.201D-01 0.513D-02-0.354D-02 + Coeff-Com: 0.279D+00 0.719D+00 + Coeff: 0.176D-01-0.241D-01 0.556D-02-0.566D-02-0.180D-02-0.144D-02 + Coeff: 0.815D-02 0.230D-02 0.978D-02-0.831D-02 0.950D-01-0.780D-01 + Coeff: -0.680D-01 0.601D-01-0.309D-01 0.201D-01 0.513D-02-0.354D-02 + Coeff: 0.279D+00 0.719D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.87D-06 MaxDP=1.51D-04 DE=-1.23D-07 OVMax= 1.72D-04 + + Cycle 298 Pass 1 IDiag 3: + E= 89.1509354762338 Delta-E= -0.000000311066 Rises=F Damp=F + DIIS: error= 2.67D-05 at cycle 298 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.63D-05 + ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 1.32D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.806D-03-0.981D-02 0.291D-02 0.395D-02-0.592D-02-0.128D-02 + Coeff-Com: 0.861D-02-0.561D-04 0.169D-01-0.309D-02 0.681D-01-0.484D-01 + Coeff-Com: -0.105D+00 0.874D-01-0.341D-01 0.234D-01 0.189D-02-0.536D-02 + Coeff-Com: 0.354D+01-0.254D+01 + Coeff: 0.806D-03-0.981D-02 0.291D-02 0.395D-02-0.592D-02-0.128D-02 + Coeff: 0.861D-02-0.561D-04 0.169D-01-0.309D-02 0.681D-01-0.484D-01 + Coeff: -0.105D+00 0.874D-01-0.341D-01 0.234D-01 0.189D-02-0.536D-02 + Coeff: 0.354D+01-0.254D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.63D-06 MaxDP=3.66D-04 DE=-3.11D-07 OVMax= 4.44D-04 + + Cycle 299 Pass 1 IDiag 3: + E= 89.1509362428742 Delta-E= 0.000000766640 Rises=F Damp=F + DIIS: error= 2.54D-05 at cycle 299 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.54D-05 + ErrMax= 2.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 1.35D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.135D-01-0.196D-01 0.401D-02 0.560D-03-0.827D-02 0.450D-02 + Coeff-Com: 0.223D-02 0.696D-03 0.171D-01 0.226D-02 0.654D-01-0.514D-01 + Coeff-Com: -0.892D-01 0.635D-01-0.219D-01 0.220D-01 0.202D-02-0.683D-02 + Coeff-Com: -0.413D+00 0.141D+01 + Coeff: 0.135D-01-0.196D-01 0.401D-02 0.560D-03-0.827D-02 0.450D-02 + Coeff: 0.223D-02 0.696D-03 0.171D-01 0.226D-02 0.654D-01-0.514D-01 + Coeff: -0.892D-01 0.635D-01-0.219D-01 0.220D-01 0.202D-02-0.683D-02 + Coeff: -0.413D+00 0.141D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.60D-07 MaxDP=1.58D-05 DE= 7.67D-07 OVMax= 2.70D-05 + + Cycle 300 Pass 1 IDiag 3: + E= 89.1509362347215 Delta-E= -0.000000008153 Rises=F Damp=F + DIIS: error= 2.54D-05 at cycle 300 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.54D-05 + ErrMax= 2.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 1.29D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.653D-01-0.688D-01 0.393D-02-0.699D-02-0.703D-02 0.284D-02 + Coeff-Com: 0.103D-01 0.222D-02 0.394D-02-0.124D-01 0.115D+00-0.968D-01 + Coeff-Com: -0.506D-01 0.482D-01-0.315D-01 0.196D-01 0.652D-02-0.211D-02 + Coeff-Com: -0.402D+00 0.140D+01 + Coeff: 0.653D-01-0.688D-01 0.393D-02-0.699D-02-0.703D-02 0.284D-02 + Coeff: 0.103D-01 0.222D-02 0.394D-02-0.124D-01 0.115D+00-0.968D-01 + Coeff: -0.506D-01 0.482D-01-0.315D-01 0.196D-01 0.652D-02-0.211D-02 + Coeff: -0.402D+00 0.140D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.24D-06 MaxDP=1.75D-04 DE=-8.15D-09 OVMax= 1.83D-04 + + Cycle 301 Pass 1 IDiag 3: + E= 89.1509358951180 Delta-E= -0.000000339604 Rises=F Damp=F + DIIS: error= 2.58D-05 at cycle 301 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.54D-05 + ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 1.28D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D+00-0.129D+00-0.117D-02-0.483D-03-0.192D-01 0.683D-02 + Coeff-Com: 0.164D-01-0.342D-02 0.856D-02-0.623D-02 0.107D+00-0.894D-01 + Coeff-Com: -0.659D-01 0.516D-01-0.286D-01 0.203D-01 0.691D-02-0.332D-02 + Coeff-Com: 0.280D+01-0.180D+01 + Coeff: 0.131D+00-0.129D+00-0.117D-02-0.483D-03-0.192D-01 0.683D-02 + Coeff: 0.164D-01-0.342D-02 0.856D-02-0.623D-02 0.107D+00-0.894D-01 + Coeff: -0.659D-01 0.516D-01-0.286D-01 0.203D-01 0.691D-02-0.332D-02 + Coeff: 0.280D+01-0.180D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.96D-06 MaxDP=3.24D-04 DE=-3.40D-07 OVMax= 2.98D-04 + + Cycle 302 Pass 1 IDiag 3: + E= 89.1509365209104 Delta-E= 0.000000625792 Rises=F Damp=F + DIIS: error= 2.51D-05 at cycle 302 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.51D-05 + ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 1.30D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.302D-01 0.137D-01 0.155D-01-0.720D-03-0.153D-01 0.114D-01 + Coeff-Com: 0.135D-02 0.192D-02 0.127D-01-0.621D-02 0.105D+00-0.917D-01 + Coeff-Com: -0.598D-01 0.492D-01-0.282D-01 0.245D-01 0.124D-02-0.320D-02 + Coeff-Com: -0.449D+00 0.145D+01 + Coeff: -0.302D-01 0.137D-01 0.155D-01-0.720D-03-0.153D-01 0.114D-01 + Coeff: 0.135D-02 0.192D-02 0.127D-01-0.621D-02 0.105D+00-0.917D-01 + Coeff: -0.598D-01 0.492D-01-0.282D-01 0.245D-01 0.124D-02-0.320D-02 + Coeff: -0.449D+00 0.145D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.31D-07 MaxDP=2.20D-05 DE= 6.26D-07 OVMax= 3.72D-05 + + Cycle 303 Pass 1 IDiag 3: + E= 89.1509364715303 Delta-E= -0.000000049380 Rises=F Damp=F + DIIS: error= 2.53D-05 at cycle 303 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.51D-05 + ErrMax= 2.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 1.27D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.379D-01-0.427D-01 0.460D-02-0.506D-02-0.689D-02 0.216D-02 + Coeff-Com: 0.848D-02 0.222D-02 0.804D-02-0.961D-02 0.102D+00-0.845D-01 + Coeff-Com: -0.580D-01 0.504D-01-0.293D-01 0.206D-01 0.524D-02-0.336D-02 + Coeff-Com: 0.239D+00 0.759D+00 + Coeff: 0.379D-01-0.427D-01 0.460D-02-0.506D-02-0.689D-02 0.216D-02 + Coeff: 0.848D-02 0.222D-02 0.804D-02-0.961D-02 0.102D+00-0.845D-01 + Coeff: -0.580D-01 0.504D-01-0.293D-01 0.206D-01 0.524D-02-0.336D-02 + Coeff: 0.239D+00 0.759D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.05D-06 MaxDP=1.62D-04 DE=-4.94D-08 OVMax= 1.59D-04 + + Cycle 304 Pass 1 IDiag 3: + E= 89.1509361499984 Delta-E= -0.000000321532 Rises=F Damp=F + DIIS: error= 2.57D-05 at cycle 304 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.53D-05 + ErrMax= 2.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 1.26D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.887D-01-0.870D-01-0.150D-02-0.145D-02-0.159D-01 0.411D-02 + Coeff-Com: 0.146D-01-0.103D-02 0.108D-01-0.823D-02 0.898D-01-0.730D-01 + Coeff-Com: -0.584D-01 0.421D-01-0.236D-01 0.196D-01 0.633D-02-0.434D-02 + Coeff-Com: 0.281D+01-0.181D+01 + Coeff: 0.887D-01-0.870D-01-0.150D-02-0.145D-02-0.159D-01 0.411D-02 + Coeff: 0.146D-01-0.103D-02 0.108D-01-0.823D-02 0.898D-01-0.730D-01 + Coeff: -0.584D-01 0.421D-01-0.236D-01 0.196D-01 0.633D-02-0.434D-02 + Coeff: 0.281D+01-0.181D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.63D-06 MaxDP=2.93D-04 DE=-3.22D-07 OVMax= 2.95D-04 + + Cycle 305 Pass 1 IDiag 3: + E= 89.1509367275530 Delta-E= 0.000000577555 Rises=F Damp=F + DIIS: error= 2.50D-05 at cycle 305 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.50D-05 + ErrMax= 2.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 1.29D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.132D-01-0.231D-01 0.881D-02-0.346D-02-0.128D-01 0.110D-01 + Coeff-Com: 0.369D-02 0.285D-02 0.115D-01-0.645D-02 0.929D-01-0.764D-01 + Coeff-Com: -0.741D-01 0.641D-01-0.335D-01 0.250D-01 0.175D-02-0.315D-02 + Coeff-Com: -0.543D+00 0.154D+01 + Coeff: 0.132D-01-0.231D-01 0.881D-02-0.346D-02-0.128D-01 0.110D-01 + Coeff: 0.369D-02 0.285D-02 0.115D-01-0.645D-02 0.929D-01-0.764D-01 + Coeff: -0.741D-01 0.641D-01-0.335D-01 0.250D-01 0.175D-02-0.315D-02 + Coeff: -0.543D+00 0.154D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.74D-07 MaxDP=8.16D-06 DE= 5.78D-07 OVMax= 1.89D-05 + + Cycle 306 Pass 1 IDiag 3: + E= 89.1509367119379 Delta-E= -0.000000015615 Rises=F Damp=F + DIIS: error= 2.51D-05 at cycle 306 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.50D-05 + ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 1.25D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.494D-01-0.533D-01 0.420D-02-0.529D-02-0.824D-02 0.183D-02 + Coeff-Com: 0.107D-01 0.339D-02 0.677D-02-0.131D-01 0.102D+00-0.850D-01 + Coeff-Com: -0.493D-01 0.431D-01-0.278D-01 0.185D-01 0.623D-02-0.167D-02 + Coeff-Com: -0.242D+00 0.124D+01 + Coeff: 0.494D-01-0.533D-01 0.420D-02-0.529D-02-0.824D-02 0.183D-02 + Coeff: 0.107D-01 0.339D-02 0.677D-02-0.131D-01 0.102D+00-0.850D-01 + Coeff: -0.493D-01 0.431D-01-0.278D-01 0.185D-01 0.623D-02-0.167D-02 + Coeff: -0.242D+00 0.124D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.23D-06 MaxDP=1.69D-04 DE=-1.56D-08 OVMax= 1.74D-04 + + Cycle 307 Pass 1 IDiag 3: + E= 89.1509363736668 Delta-E= -0.000000338271 Rises=F Damp=F + DIIS: error= 2.55D-05 at cycle 307 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.51D-05 + ErrMax= 2.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 1.25D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.806D-01-0.832D-01 0.292D-02-0.647D-03-0.200D-01 0.719D-02 + Coeff-Com: 0.150D-01-0.583D-03 0.105D-01-0.106D-01 0.954D-01-0.792D-01 + Coeff-Com: -0.516D-01 0.370D-01-0.244D-01 0.192D-01 0.658D-02-0.223D-02 + Coeff-Com: 0.266D+01-0.167D+01 + Coeff: 0.806D-01-0.832D-01 0.292D-02-0.647D-03-0.200D-01 0.719D-02 + Coeff: 0.150D-01-0.583D-03 0.105D-01-0.106D-01 0.954D-01-0.792D-01 + Coeff: -0.516D-01 0.370D-01-0.244D-01 0.192D-01 0.658D-02-0.223D-02 + Coeff: 0.266D+01-0.167D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.68D-06 MaxDP=2.86D-04 DE=-3.38D-07 OVMax= 2.97D-04 + + Cycle 308 Pass 1 IDiag 3: + E= 89.1509369472051 Delta-E= 0.000000573538 Rises=F Damp=F + DIIS: error= 2.48D-05 at cycle 308 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.48D-05 + ErrMax= 2.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 1.27D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.752D-02-0.494D-02 0.117D-01-0.196D-02-0.167D-01 0.120D-01 + Coeff-Com: 0.425D-02 0.374D-02 0.122D-01-0.917D-02 0.931D-01-0.787D-01 + Coeff-Com: -0.598D-01 0.492D-01-0.285D-01 0.230D-01 0.222D-02-0.212D-02 + Coeff-Com: -0.537D+00 0.154D+01 + Coeff: -0.752D-02-0.494D-02 0.117D-01-0.196D-02-0.167D-01 0.120D-01 + Coeff: 0.425D-02 0.374D-02 0.122D-01-0.917D-02 0.931D-01-0.787D-01 + Coeff: -0.598D-01 0.492D-01-0.285D-01 0.230D-01 0.222D-02-0.212D-02 + Coeff: -0.537D+00 0.154D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.83D-07 MaxDP=1.25D-05 DE= 5.74D-07 OVMax= 1.38D-05 + + Cycle 309 Pass 1 IDiag 3: + E= 89.1509369254682 Delta-E= -0.000000021737 Rises=F Damp=F + DIIS: error= 2.49D-05 at cycle 309 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.48D-05 + ErrMax= 2.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 1.24D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.602D-01-0.623D-01 0.250D-02-0.668D-02-0.861D-02 0.324D-02 + Coeff-Com: 0.111D-01 0.371D-02 0.718D-02-0.134D-01 0.986D-01-0.804D-01 + Coeff-Com: -0.553D-01 0.502D-01-0.319D-01 0.202D-01 0.531D-02-0.111D-02 + Coeff-Com: -0.219D+00 0.122D+01 + Coeff: 0.602D-01-0.623D-01 0.250D-02-0.668D-02-0.861D-02 0.324D-02 + Coeff: 0.111D-01 0.371D-02 0.718D-02-0.134D-01 0.986D-01-0.804D-01 + Coeff: -0.553D-01 0.502D-01-0.319D-01 0.202D-01 0.531D-02-0.111D-02 + Coeff: -0.219D+00 0.122D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.25D-06 MaxDP=1.69D-04 DE=-2.17D-08 OVMax= 1.75D-04 + + Cycle 310 Pass 1 IDiag 3: + E= 89.1509365869779 Delta-E= -0.000000338490 Rises=F Damp=F + DIIS: error= 2.53D-05 at cycle 310 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.49D-05 + ErrMax= 2.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 1.23D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.962D-01-0.955D-01 0.335D-03-0.373D-02-0.195D-01 0.889D-02 + Coeff-Com: 0.150D-01 0.665D-03 0.109D-01-0.117D-01 0.944D-01-0.784D-01 + Coeff-Com: -0.563D-01 0.451D-01-0.290D-01 0.212D-01 0.484D-02-0.104D-02 + Coeff-Com: 0.254D+01-0.155D+01 + Coeff: 0.962D-01-0.955D-01 0.335D-03-0.373D-02-0.195D-01 0.889D-02 + Coeff: 0.150D-01 0.665D-03 0.109D-01-0.117D-01 0.944D-01-0.784D-01 + Coeff: -0.563D-01 0.451D-01-0.290D-01 0.212D-01 0.484D-02-0.104D-02 + Coeff: 0.254D+01-0.155D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.45D-06 MaxDP=2.67D-04 DE=-3.38D-07 OVMax= 2.74D-04 + + Cycle 311 Pass 1 IDiag 3: + E= 89.1509371195189 Delta-E= 0.000000532541 Rises=F Damp=F + DIIS: error= 2.47D-05 at cycle 311 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.47D-05 + ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 1.26D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.380D-02-0.140D-01 0.845D-02-0.280D-02-0.150D-01 0.102D-01 + Coeff-Com: 0.716D-02 0.407D-02 0.117D-01-0.106D-01 0.889D-01-0.728D-01 + Coeff-Com: -0.591D-01 0.475D-01-0.288D-01 0.227D-01 0.266D-02-0.165D-02 + Coeff-Com: -0.595D+00 0.159D+01 + Coeff: 0.380D-02-0.140D-01 0.845D-02-0.280D-02-0.150D-01 0.102D-01 + Coeff: 0.716D-02 0.407D-02 0.117D-01-0.106D-01 0.889D-01-0.728D-01 + Coeff: -0.591D-01 0.475D-01-0.288D-01 0.227D-01 0.266D-02-0.165D-02 + Coeff: -0.595D+00 0.159D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.56D-07 MaxDP=7.91D-06 DE= 5.33D-07 OVMax= 1.75D-05 + + Cycle 312 Pass 1 IDiag 3: + E= 89.1509371064958 Delta-E= -0.000000013023 Rises=F Damp=F + DIIS: error= 2.48D-05 at cycle 312 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.47D-05 + ErrMax= 2.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 1.22D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.554D-01-0.584D-01 0.348D-02-0.683D-02-0.921D-02 0.409D-02 + Coeff-Com: 0.106D-01 0.420D-02 0.769D-02-0.143D-01 0.996D-01-0.811D-01 + Coeff-Com: -0.559D-01 0.514D-01-0.329D-01 0.203D-01 0.502D-02-0.489D-03 + Coeff-Com: -0.366D+00 0.136D+01 + Coeff: 0.554D-01-0.584D-01 0.348D-02-0.683D-02-0.921D-02 0.409D-02 + Coeff: 0.106D-01 0.420D-02 0.769D-02-0.143D-01 0.996D-01-0.811D-01 + Coeff: -0.559D-01 0.514D-01-0.329D-01 0.203D-01 0.502D-02-0.489D-03 + Coeff: -0.366D+00 0.136D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.28D-06 MaxDP=1.68D-04 DE=-1.30D-08 OVMax= 1.81D-04 + + Cycle 313 Pass 1 IDiag 3: + E= 89.1509367688277 Delta-E= -0.000000337668 Rises=F Damp=F + DIIS: error= 2.52D-05 at cycle 313 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.48D-05 + ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 1.22D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.819D-01-0.833D-01 0.173D-02-0.324D-02-0.200D-01 0.994D-02 + Coeff-Com: 0.144D-01 0.107D-02 0.110D-01-0.123D-01 0.925D-01-0.763D-01 + Coeff-Com: -0.552D-01 0.451D-01-0.307D-01 0.219D-01 0.438D-02-0.384D-03 + Coeff-Com: 0.246D+01-0.146D+01 + Coeff: 0.819D-01-0.833D-01 0.173D-02-0.324D-02-0.200D-01 0.994D-02 + Coeff: 0.144D-01 0.107D-02 0.110D-01-0.123D-01 0.925D-01-0.763D-01 + Coeff: -0.552D-01 0.451D-01-0.307D-01 0.219D-01 0.438D-02-0.384D-03 + Coeff: 0.246D+01-0.146D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.29D-06 MaxDP=2.51D-04 DE=-3.38D-07 OVMax= 2.57D-04 + + Cycle 314 Pass 1 IDiag 3: + E= 89.1509372701812 Delta-E= 0.000000501353 Rises=F Damp=F + DIIS: error= 2.46D-05 at cycle 314 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.46D-05 + ErrMax= 2.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 1.25D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.806D-02-0.182D-01 0.892D-02-0.373D-02-0.155D-01 0.113D-01 + Coeff-Com: 0.635D-02 0.474D-02 0.122D-01-0.119D-01 0.933D-01-0.778D-01 + Coeff-Com: -0.525D-01 0.409D-01-0.277D-01 0.223D-01 0.276D-02-0.111D-02 + Coeff-Com: -0.633D+00 0.163D+01 + Coeff: 0.806D-02-0.182D-01 0.892D-02-0.373D-02-0.155D-01 0.113D-01 + Coeff: 0.635D-02 0.474D-02 0.122D-01-0.119D-01 0.933D-01-0.778D-01 + Coeff: -0.525D-01 0.409D-01-0.277D-01 0.223D-01 0.276D-02-0.111D-02 + Coeff: -0.633D+00 0.163D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.35D-07 MaxDP=7.03D-06 DE= 5.01D-07 OVMax= 1.49D-05 + + Cycle 315 Pass 1 IDiag 3: + E= 89.1509372581149 Delta-E= -0.000000012066 Rises=F Damp=F + DIIS: error= 2.47D-05 at cycle 315 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.46D-05 + ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 1.21D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.469D-01-0.506D-01 0.406D-02-0.658D-02-0.939D-02 0.385D-02 + Coeff-Com: 0.112D-01 0.419D-02 0.819D-02-0.147D-01 0.965D-01-0.775D-01 + Coeff-Com: -0.598D-01 0.558D-01-0.346D-01 0.209D-01 0.453D-02-0.137D-03 + Coeff-Com: -0.356D+00 0.135D+01 + Coeff: 0.469D-01-0.506D-01 0.406D-02-0.658D-02-0.939D-02 0.385D-02 + Coeff: 0.112D-01 0.419D-02 0.819D-02-0.147D-01 0.965D-01-0.775D-01 + Coeff: -0.598D-01 0.558D-01-0.346D-01 0.209D-01 0.453D-02-0.137D-03 + Coeff: -0.356D+00 0.135D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.28D-06 MaxDP=1.68D-04 DE=-1.21D-08 OVMax= 1.78D-04 + + Cycle 316 Pass 1 IDiag 1: + E= 89.1509369213481 Delta-E= -0.000000336767 Rises=F Damp=F + DIIS: error= 2.50D-05 at cycle 316 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.47D-05 + ErrMax= 2.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 1.21D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.573D-01-0.614D-01 0.445D-02-0.358D-02-0.194D-01 0.101D-01 + Coeff-Com: 0.131D-01 0.211D-02 0.119D-01-0.138D-01 0.937D-01-0.769D-01 + Coeff-Com: -0.566D-01 0.470D-01-0.313D-01 0.219D-01 0.400D-02 0.304D-04 + Coeff-Com: 0.236D+01-0.136D+01 + Coeff: 0.573D-01-0.614D-01 0.445D-02-0.358D-02-0.194D-01 0.101D-01 + Coeff: 0.131D-01 0.211D-02 0.119D-01-0.138D-01 0.937D-01-0.769D-01 + Coeff: -0.566D-01 0.470D-01-0.313D-01 0.219D-01 0.400D-02 0.304D-04 + Coeff: 0.236D+01-0.136D+01 + RMSDP=3.07D-06 MaxDP=2.33D-04 DE=-3.37D-07 OVMax= 1.78D-04 + + Cycle 317 Pass 1 IDiag 3: + E= 89.1509373868030 Delta-E= 0.000000465455 Rises=F Damp=F + DIIS: error= 2.46D-05 at cycle 317 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.46D-05 + ErrMax= 2.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 1.24D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.324D-02-0.166D-01 0.130D-01-0.135D-02-0.268D-01 0.179D-01 + Coeff-Com: 0.854D-02 0.477D-02 0.162D-01-0.158D-01 0.101D+00-0.877D-01 + Coeff-Com: -0.567D-01 0.497D-01-0.332D-01 0.222D-01 0.231D-02 0.270D-02 + Coeff-Com: -0.166D+01 0.266D+01 + Coeff: 0.324D-02-0.166D-01 0.130D-01-0.135D-02-0.268D-01 0.179D-01 + Coeff: 0.854D-02 0.477D-02 0.162D-01-0.158D-01 0.101D+00-0.877D-01 + Coeff: -0.567D-01 0.497D-01-0.332D-01 0.222D-01 0.231D-02 0.270D-02 + Coeff: -0.166D+01 0.266D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.79D-06 MaxDP=2.22D-04 DE= 4.65D-07 OVMax= 2.27D-04 + + Cycle 318 Pass 1 IDiag 3: + E= 89.1509378229130 Delta-E= 0.000000436110 Rises=F Damp=F + DIIS: error= 2.41D-05 at cycle 318 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.41D-05 + ErrMax= 2.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 1.21D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.260D-01-0.326D-01 0.546D-02-0.378D-02-0.148D-01 0.914D-02 + Coeff-Com: 0.843D-02 0.384D-02 0.162D-01-0.128D-01 0.892D-01-0.730D-01 + Coeff-Com: -0.711D-01 0.614D-01-0.343D-01 0.242D-01 0.251D-02-0.143D-02 + Coeff-Com: -0.456D+00 0.145D+01 + Coeff: 0.260D-01-0.326D-01 0.546D-02-0.378D-02-0.148D-01 0.914D-02 + Coeff: 0.843D-02 0.384D-02 0.162D-01-0.128D-01 0.892D-01-0.730D-01 + Coeff: -0.711D-01 0.614D-01-0.343D-01 0.242D-01 0.251D-02-0.143D-02 + Coeff: -0.456D+00 0.145D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.58D-07 MaxDP=6.10D-05 DE= 4.36D-07 OVMax= 8.62D-05 + + Cycle 319 Pass 1 IDiag 3: + E= 89.1509376947970 Delta-E= -0.000000128116 Rises=F Damp=F + DIIS: error= 2.43D-05 at cycle 319 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.41D-05 + ErrMax= 2.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 1.19D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.290D-01-0.354D-01 0.612D-02-0.660D-02-0.103D-01 0.671D-02 + Coeff-Com: 0.876D-02 0.497D-02 0.109D-01-0.140D-01 0.919D-01-0.739D-01 + Coeff-Com: -0.611D-01 0.537D-01-0.326D-01 0.206D-01 0.426D-02-0.354D-03 + Coeff-Com: 0.126D+00 0.872D+00 + Coeff: 0.290D-01-0.354D-01 0.612D-02-0.660D-02-0.103D-01 0.671D-02 + Coeff: 0.876D-02 0.497D-02 0.109D-01-0.140D-01 0.919D-01-0.739D-01 + Coeff: -0.611D-01 0.537D-01-0.326D-01 0.206D-01 0.426D-02-0.354D-03 + Coeff: 0.126D+00 0.872D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.10D-06 MaxDP=1.57D-04 DE=-1.28D-07 OVMax= 1.61D-04 + + Cycle 320 Pass 1 IDiag 3: + E= 89.1509373840936 Delta-E= -0.000000310703 Rises=F Damp=F + DIIS: error= 2.47D-05 at cycle 320 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.43D-05 + ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 1.19D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.408D-01-0.474D-01 0.684D-02-0.611D-02-0.163D-01 0.111D-01 + Coeff-Com: 0.102D-01 0.412D-02 0.137D-01-0.138D-01 0.895D-01-0.749D-01 + Coeff-Com: -0.556D-01 0.454D-01-0.301D-01 0.195D-01 0.564D-02-0.391D-04 + Coeff-Com: 0.236D+01-0.136D+01 + Coeff: 0.408D-01-0.474D-01 0.684D-02-0.611D-02-0.163D-01 0.111D-01 + Coeff: 0.102D-01 0.412D-02 0.137D-01-0.138D-01 0.895D-01-0.749D-01 + Coeff: -0.556D-01 0.454D-01-0.301D-01 0.195D-01 0.564D-02-0.391D-04 + Coeff: 0.236D+01-0.136D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.66D-06 MaxDP=2.06D-04 DE=-3.11D-07 OVMax= 2.07D-04 + + Cycle 321 Pass 1 IDiag 3: + E= 89.1509377905304 Delta-E= 0.000000406437 Rises=F Damp=F + DIIS: error= 2.42D-05 at cycle 321 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.42D-05 + ErrMax= 2.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 1.20D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.145D-02-0.889D-02 0.911D-02-0.464D-02-0.150D-01 0.119D-01 + Coeff-Com: 0.602D-02 0.566D-02 0.145D-01-0.122D-01 0.815D-01-0.655D-01 + Coeff-Com: -0.664D-01 0.567D-01-0.335D-01 0.226D-01 0.325D-02-0.115D-02 + Coeff-Com: -0.834D+00 0.183D+01 + Coeff: -0.145D-02-0.889D-02 0.911D-02-0.464D-02-0.150D-01 0.119D-01 + Coeff: 0.602D-02 0.566D-02 0.145D-01-0.122D-01 0.815D-01-0.655D-01 + Coeff: -0.664D-01 0.567D-01-0.335D-01 0.226D-01 0.325D-02-0.115D-02 + Coeff: -0.834D+00 0.183D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.01D-07 MaxDP=1.06D-05 DE= 4.06D-07 OVMax= 1.88D-05 + + Cycle 322 Pass 1 IDiag 3: + E= 89.1509378052087 Delta-E= 0.000000014678 Rises=F Damp=F + DIIS: error= 2.42D-05 at cycle 322 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.42D-05 + ErrMax= 2.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 1.18D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.719D-01-0.728D-01 0.119D-02-0.626D-02-0.897D-02 0.148D-02 + Coeff-Com: 0.139D-01 0.418D-02 0.762D-02-0.170D-01 0.966D-01-0.777D-01 + Coeff-Com: -0.549D-01 0.525D-01-0.336D-01 0.185D-01 0.493D-02 0.145D-02 + Coeff-Com: -0.121D+01 0.220D+01 + Coeff: 0.719D-01-0.728D-01 0.119D-02-0.626D-02-0.897D-02 0.148D-02 + Coeff: 0.139D-01 0.418D-02 0.762D-02-0.170D-01 0.966D-01-0.777D-01 + Coeff: -0.549D-01 0.525D-01-0.336D-01 0.185D-01 0.493D-02 0.145D-02 + Coeff: -0.121D+01 0.220D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.28D-06 MaxDP=1.53D-04 DE= 1.47D-08 OVMax= 2.15D-04 + + Cycle 323 Pass 1 IDiag 3: + E= 89.1509374961397 Delta-E= -0.000000309069 Rises=F Damp=F + DIIS: error= 2.45D-05 at cycle 323 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.42D-05 + ErrMax= 2.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 1.18D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.795D-01-0.811D-01 0.138D-02-0.386D-02-0.178D-01 0.807D-02 + Coeff-Com: 0.150D-01 0.337D-02 0.113D-01-0.173D-01 0.978D-01-0.783D-01 + Coeff-Com: -0.607D-01 0.537D-01-0.347D-01 0.208D-01 0.450D-02 0.130D-02 + Coeff-Com: 0.213D+01-0.114D+01 + Coeff: 0.795D-01-0.811D-01 0.138D-02-0.386D-02-0.178D-01 0.807D-02 + Coeff: 0.150D-01 0.337D-02 0.113D-01-0.173D-01 0.978D-01-0.783D-01 + Coeff: -0.607D-01 0.537D-01-0.347D-01 0.208D-01 0.450D-02 0.130D-02 + Coeff: 0.213D+01-0.114D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.48D-06 MaxDP=1.64D-04 DE=-3.09D-07 OVMax= 2.27D-04 + + Cycle 324 Pass 1 IDiag 3: + E= 89.1509378299952 Delta-E= 0.000000333855 Rises=F Damp=F + DIIS: error= 2.42D-05 at cycle 324 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.42D-05 + ErrMax= 2.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 1.19D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.693D-02-0.182D-01 0.109D-01-0.458D-02-0.161D-01 0.111D-01 + Coeff-Com: 0.716D-02 0.620D-02 0.119D-01-0.170D-01 0.103D+00-0.849D-01 + Coeff-Com: -0.593D-01 0.563D-01-0.361D-01 0.218D-01 0.231D-02 0.230D-02 + Coeff-Com: -0.645D+00 0.164D+01 + Coeff: 0.693D-02-0.182D-01 0.109D-01-0.458D-02-0.161D-01 0.111D-01 + Coeff: 0.716D-02 0.620D-02 0.119D-01-0.170D-01 0.103D+00-0.849D-01 + Coeff: -0.593D-01 0.563D-01-0.361D-01 0.218D-01 0.231D-02 0.230D-02 + Coeff: -0.645D+00 0.164D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.51D-07 MaxDP=5.87D-05 DE= 3.34D-07 OVMax= 6.72D-05 + + Cycle 325 Pass 1 IDiag 3: + E= 89.1509377135435 Delta-E= -0.000000116452 Rises=F Damp=F + DIIS: error= 2.44D-05 at cycle 325 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.42D-05 + ErrMax= 2.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 1.18D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.913D-01 0.651D-01 0.255D-01-0.385D-02-0.217D-01 0.259D-01 + Coeff-Com: -0.796D-02 0.986D-02 0.166D-01-0.114D-01 0.854D-01-0.695D-01 + Coeff-Com: -0.785D-01 0.737D-01-0.415D-01 0.262D-01-0.219D-02 0.257D-02 + Coeff-Com: 0.499D+01-0.399D+01 + Coeff: -0.913D-01 0.651D-01 0.255D-01-0.385D-02-0.217D-01 0.259D-01 + Coeff: -0.796D-02 0.986D-02 0.166D-01-0.114D-01 0.854D-01-0.695D-01 + Coeff: -0.785D-01 0.737D-01-0.415D-01 0.262D-01-0.219D-02 0.257D-02 + Coeff: 0.499D+01-0.399D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.71D-06 MaxDP=1.27D-04 DE=-1.16D-07 OVMax= 1.67D-04 + + Cycle 326 Pass 1 IDiag 3: + E= 89.1509379681984 Delta-E= 0.000000254655 Rises=F Damp=F + DIIS: error= 2.39D-05 at cycle 326 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.39D-05 + ErrMax= 2.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 1.19D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.727D-01-0.684D-01-0.581D-02 0.963D-03-0.154D-01 0.339D-02 + Coeff-Com: 0.139D-01-0.230D-03 0.156D-01-0.393D-02 0.410D-01-0.163D-01 + Coeff-Com: -0.947D-01 0.650D-01-0.257D-01 0.207D-01 0.294D-02-0.432D-02 + Coeff-Com: -0.182D+01 0.282D+01 + Coeff: 0.727D-01-0.684D-01-0.581D-02 0.963D-03-0.154D-01 0.339D-02 + Coeff: 0.139D-01-0.230D-03 0.156D-01-0.393D-02 0.410D-01-0.163D-01 + Coeff: -0.947D-01 0.650D-01-0.257D-01 0.207D-01 0.294D-02-0.432D-02 + Coeff: -0.182D+01 0.282D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.67D-06 MaxDP=8.92D-05 DE= 2.55D-07 OVMax= 1.63D-04 + + Cycle 327 Pass 1 IDiag 3: + E= 89.1509381300375 Delta-E= 0.000000161839 Rises=F Damp=F + DIIS: error= 2.38D-05 at cycle 327 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.38D-05 + ErrMax= 2.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 1.16D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.694D-02-0.164D-01 0.257D-01-0.240D-02-0.244D-01 0.387D-01 + Coeff-Com: -0.266D-01 0.107D-01 0.216D-01 0.661D-02 0.744D-01-0.562D-01 + Coeff-Com: -0.116D+00 0.875D-01-0.401D-01 0.267D-01 0.252D-02-0.420D-02 + Coeff-Com: -0.244D+01 0.344D+01 + Coeff: -0.694D-02-0.164D-01 0.257D-01-0.240D-02-0.244D-01 0.387D-01 + Coeff: -0.266D-01 0.107D-01 0.216D-01 0.661D-02 0.744D-01-0.562D-01 + Coeff: -0.116D+00 0.875D-01-0.401D-01 0.267D-01 0.252D-02-0.420D-02 + Coeff: -0.244D+01 0.344D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.47D-06 MaxDP=2.17D-04 DE= 1.62D-07 OVMax= 3.68D-04 + + Cycle 328 Pass 1 IDiag 3: + E= 89.1509382496306 Delta-E= 0.000000119593 Rises=F Damp=F + DIIS: error= 2.38D-05 at cycle 328 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.38D-05 + ErrMax= 2.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 1.14D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.981D-02-0.119D-01-0.574D-02 0.127D-01-0.707D-02-0.552D-02 + Coeff-Com: 0.634D-02-0.799D-02 0.190D-01 0.198D-01 0.369D-01-0.963D-02 + Coeff-Com: -0.118D+00 0.603D-01-0.114D-01 0.151D-01 0.971D-02-0.137D-01 + Coeff-Com: -0.639D+00 0.164D+01 + Coeff: 0.981D-02-0.119D-01-0.574D-02 0.127D-01-0.707D-02-0.552D-02 + Coeff: 0.634D-02-0.799D-02 0.190D-01 0.198D-01 0.369D-01-0.963D-02 + Coeff: -0.118D+00 0.603D-01-0.114D-01 0.151D-01 0.971D-02-0.137D-01 + Coeff: -0.639D+00 0.164D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.40D-06 MaxDP=1.56D-04 DE= 1.20D-07 OVMax= 2.45D-04 + + Cycle 329 Pass 1 IDiag 3: + E= 89.1509380825055 Delta-E= -0.000000167125 Rises=F Damp=F + DIIS: error= 2.38D-05 at cycle 329 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.38D-05 + ErrMax= 2.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 1.10D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.561D-01-0.596D-01 0.557D-02-0.577D-02-0.760D-02 0.104D-01 + Coeff-Com: -0.143D-02-0.389D-02 0.116D-01 0.121D-01 0.686D-01-0.476D-01 + Coeff-Com: -0.885D-01 0.550D-01-0.210D-01 0.201D-01 0.421D-02-0.844D-02 + Coeff-Com: -0.198D-01 0.102D+01 + Coeff: 0.561D-01-0.596D-01 0.557D-02-0.577D-02-0.760D-02 0.104D-01 + Coeff: -0.143D-02-0.389D-02 0.116D-01 0.121D-01 0.686D-01-0.476D-01 + Coeff: -0.885D-01 0.550D-01-0.210D-01 0.201D-01 0.421D-02-0.844D-02 + Coeff: -0.198D-01 0.102D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.77D-06 MaxDP=1.61D-04 DE=-1.67D-07 OVMax= 1.28D-04 + + Cycle 330 Pass 1 IDiag 3: + E= 89.1509378175406 Delta-E= -0.000000264965 Rises=F Damp=F + DIIS: error= 2.41D-05 at cycle 330 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.38D-05 + ErrMax= 2.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 1.08D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.746D-01-0.772D-01 0.585D-02-0.556D-02-0.160D-01 0.202D-01 + Coeff-Com: -0.412D-02-0.537D-02 0.156D-01 0.168D-01 0.557D-01-0.364D-01 + Coeff-Com: -0.980D-01 0.583D-01-0.208D-01 0.216D-01 0.348D-02-0.944D-02 + Coeff-Com: 0.184D+01-0.844D+00 + Coeff: 0.746D-01-0.772D-01 0.585D-02-0.556D-02-0.160D-01 0.202D-01 + Coeff: -0.412D-02-0.537D-02 0.156D-01 0.168D-01 0.557D-01-0.364D-01 + Coeff: -0.980D-01 0.583D-01-0.208D-01 0.216D-01 0.348D-02-0.944D-02 + Coeff: 0.184D+01-0.844D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.55D-06 MaxDP=1.41D-04 DE=-2.65D-07 OVMax= 1.14D-04 + + Cycle 331 Pass 1 IDiag 3: + E= 89.1509380507750 Delta-E= 0.000000233234 Rises=F Damp=F + DIIS: error= 2.39D-05 at cycle 331 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.39D-05 + ErrMax= 2.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 1.10D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.194D-01-0.283D-01 0.508D-02 0.657D-02-0.139D-01 0.606D-02 + Coeff-Com: 0.383D-02-0.478D-02 0.647D-02 0.130D-01 0.868D-01-0.609D-01 + Coeff-Com: -0.848D-01 0.484D-01-0.176D-01 0.175D-01 0.601D-02-0.907D-02 + Coeff-Com: -0.188D+01 0.288D+01 + Coeff: 0.194D-01-0.283D-01 0.508D-02 0.657D-02-0.139D-01 0.606D-02 + Coeff: 0.383D-02-0.478D-02 0.647D-02 0.130D-01 0.868D-01-0.609D-01 + Coeff: -0.848D-01 0.484D-01-0.176D-01 0.175D-01 0.601D-02-0.907D-02 + Coeff: -0.188D+01 0.288D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.20D-06 MaxDP=1.07D-04 DE= 2.33D-07 OVMax= 8.76D-05 + + Cycle 332 Pass 1 IDiag 3: + E= 89.1509382294198 Delta-E= 0.000000178645 Rises=F Damp=F + DIIS: error= 2.38D-05 at cycle 332 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.38D-05 + ErrMax= 2.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 1.08D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.626D-01-0.649D-01 0.669D-02-0.142D-01-0.658D-02 0.171D-01 + Coeff-Com: -0.546D-02 0.203D-02 0.774D-02 0.404D-02 0.814D-01-0.678D-01 + Coeff-Com: -0.643D-01 0.537D-01-0.326D-01 0.233D-01 0.412D-02-0.587D-02 + Coeff-Com: -0.149D+01 0.249D+01 + Coeff: 0.626D-01-0.649D-01 0.669D-02-0.142D-01-0.658D-02 0.171D-01 + Coeff: -0.546D-02 0.203D-02 0.774D-02 0.404D-02 0.814D-01-0.678D-01 + Coeff: -0.643D-01 0.537D-01-0.326D-01 0.233D-01 0.412D-02-0.587D-02 + Coeff: -0.149D+01 0.249D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.68D-07 MaxDP=1.74D-05 DE= 1.79D-07 OVMax= 3.70D-05 + + Cycle 333 Pass 1 IDiag 3: + E= 89.1509382265731 Delta-E= -0.000000002847 Rises=F Damp=F + DIIS: error= 2.38D-05 at cycle 333 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.38D-05 + ErrMax= 2.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 1.06D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.258D-01-0.303D-01 0.311D-02-0.930D-03 0.127D-02-0.863D-02 + Coeff-Com: 0.971D-02-0.143D-02-0.364D-03-0.237D-02 0.931D-01-0.732D-01 + Coeff-Com: -0.510D-01 0.399D-01-0.220D-01 0.190D-01 0.601D-02-0.669D-02 + Coeff-Com: 0.278D-01 0.971D+00 + Coeff: 0.258D-01-0.303D-01 0.311D-02-0.930D-03 0.127D-02-0.863D-02 + Coeff: 0.971D-02-0.143D-02-0.364D-03-0.237D-02 0.931D-01-0.732D-01 + Coeff: -0.510D-01 0.399D-01-0.220D-01 0.190D-01 0.601D-02-0.669D-02 + Coeff: 0.278D-01 0.971D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.81D-06 MaxDP=1.60D-04 DE=-2.85D-09 OVMax= 1.32D-04 + + Cycle 334 Pass 1 IDiag 3: + E= 89.1509379567697 Delta-E= -0.000000269803 Rises=F Damp=F + DIIS: error= 2.40D-05 at cycle 334 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.38D-05 + ErrMax= 2.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 1.06D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.120D-01-0.178D-01-0.420D-02 0.143D-01-0.713D-02-0.170D-01 + Coeff-Com: 0.248D-01-0.849D-02 0.742D-03 0.658D-02 0.872D-01-0.617D-01 + Coeff-Com: -0.663D-01 0.341D-01-0.138D-01 0.182D-01 0.853D-02-0.979D-02 + Coeff-Com: 0.385D+01-0.285D+01 + Coeff: 0.120D-01-0.178D-01-0.420D-02 0.143D-01-0.713D-02-0.170D-01 + Coeff: 0.248D-01-0.849D-02 0.742D-03 0.658D-02 0.872D-01-0.617D-01 + Coeff: -0.663D-01 0.341D-01-0.138D-01 0.182D-01 0.853D-02-0.979D-02 + Coeff: 0.385D+01-0.285D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.22D-06 MaxDP=4.59D-04 DE=-2.70D-07 OVMax= 3.94D-04 + + Cycle 335 Pass 1 IDiag 3: + E= 89.1509387340675 Delta-E= 0.000000777298 Rises=F Damp=F + DIIS: error= 2.34D-05 at cycle 335 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.34D-05 + ErrMax= 2.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 1.08D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.136D-01-0.237D-01 0.128D-01-0.456D-02-0.153D-01 0.189D-01 + Coeff-Com: -0.677D-02 0.130D-02 0.628D-02 0.622D-02 0.905D-01-0.805D-01 + Coeff-Com: -0.570D-01 0.409D-01-0.198D-01 0.225D-01 0.194D-02-0.689D-02 + Coeff-Com: -0.321D+00 0.132D+01 + Coeff: 0.136D-01-0.237D-01 0.128D-01-0.456D-02-0.153D-01 0.189D-01 + Coeff: -0.677D-02 0.130D-02 0.628D-02 0.622D-02 0.905D-01-0.805D-01 + Coeff: -0.570D-01 0.409D-01-0.198D-01 0.225D-01 0.194D-02-0.689D-02 + Coeff: -0.321D+00 0.132D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.88D-07 MaxDP=9.10D-06 DE= 7.77D-07 OVMax= 1.22D-05 + + Cycle 336 Pass 1 IDiag 3: + E= 89.1509387238257 Delta-E= -0.000000010242 Rises=F Damp=F + DIIS: error= 2.34D-05 at cycle 336 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.34D-05 + ErrMax= 2.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 1.03D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.644D-01-0.651D-01-0.185D-03-0.109D-03-0.272D-02-0.752D-02 + Coeff-Com: 0.125D-01-0.133D-03-0.162D-04-0.516D-02 0.897D-01-0.709D-01 + Coeff-Com: -0.498D-01 0.413D-01-0.250D-01 0.190D-01 0.619D-02-0.534D-02 + Coeff-Com: -0.181D+00 0.118D+01 + Coeff: 0.644D-01-0.651D-01-0.185D-03-0.109D-03-0.272D-02-0.752D-02 + Coeff: 0.125D-01-0.133D-03-0.162D-04-0.516D-02 0.897D-01-0.709D-01 + Coeff: -0.498D-01 0.413D-01-0.250D-01 0.190D-01 0.619D-02-0.534D-02 + Coeff: -0.181D+00 0.118D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.90D-06 MaxDP=1.59D-04 DE=-1.02D-08 OVMax= 1.40D-04 + + Cycle 337 Pass 1 IDiag 3: + E= 89.1509384581359 Delta-E= -0.000000265690 Rises=F Damp=F + DIIS: error= 2.36D-05 at cycle 337 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.34D-05 + ErrMax= 2.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 1.02D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.154D+00-0.146D+00-0.109D-01 0.793D-02-0.195D-01-0.254D-02 + Coeff-Com: 0.246D-01-0.666D-02 0.205D-02 0.411D-03 0.894D-01-0.675D-01 + Coeff-Com: -0.633D-01 0.404D-01-0.226D-01 0.191D-01 0.831D-02-0.635D-02 + Coeff-Com: 0.330D+01-0.230D+01 + Coeff: 0.154D+00-0.146D+00-0.109D-01 0.793D-02-0.195D-01-0.254D-02 + Coeff: 0.246D-01-0.666D-02 0.205D-02 0.411D-03 0.894D-01-0.675D-01 + Coeff: -0.633D-01 0.404D-01-0.226D-01 0.191D-01 0.831D-02-0.635D-02 + Coeff: 0.330D+01-0.230D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.27D-06 MaxDP=3.71D-04 DE=-2.66D-07 OVMax= 3.11D-04 + + Cycle 338 Pass 1 IDiag 3: + E= 89.1509390789852 Delta-E= 0.000000620849 Rises=F Damp=F + DIIS: error= 2.32D-05 at cycle 338 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.32D-05 + ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 1.04D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.353D-01 0.178D-01 0.173D-01 0.521D-03-0.177D-01 0.173D-01 + Coeff-Com: -0.605D-02 0.327D-02 0.773D-02 0.281D-02 0.947D-01-0.846D-01 + Coeff-Com: -0.544D-01 0.412D-01-0.236D-01 0.241D-01 0.715D-03-0.514D-02 + Coeff-Com: -0.388D+00 0.139D+01 + Coeff: -0.353D-01 0.178D-01 0.173D-01 0.521D-03-0.177D-01 0.173D-01 + Coeff: -0.605D-02 0.327D-02 0.773D-02 0.281D-02 0.947D-01-0.846D-01 + Coeff: -0.544D-01 0.412D-01-0.236D-01 0.241D-01 0.715D-03-0.514D-02 + Coeff: -0.388D+00 0.139D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.86D-07 MaxDP=1.17D-05 DE= 6.21D-07 OVMax= 1.32D-05 + + Cycle 339 Pass 1 IDiag 3: + E= 89.1509390621713 Delta-E= -0.000000016814 Rises=F Damp=F + DIIS: error= 2.32D-05 at cycle 339 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.32D-05 + ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-08 BMatP= 1.01D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.801D-01-0.784D-01-0.146D-02-0.243D-02-0.411D-02-0.496D-02 + Coeff-Com: 0.124D-01 0.219D-03 0.995D-03-0.593D-02 0.871D-01-0.682D-01 + Coeff-Com: -0.484D-01 0.390D-01-0.249D-01 0.186D-01 0.649D-02-0.481D-02 + Coeff-Com: -0.182D+00 0.118D+01 + Coeff: 0.801D-01-0.784D-01-0.146D-02-0.243D-02-0.411D-02-0.496D-02 + Coeff: 0.124D-01 0.219D-03 0.995D-03-0.593D-02 0.871D-01-0.682D-01 + Coeff: -0.484D-01 0.390D-01-0.249D-01 0.186D-01 0.649D-02-0.481D-02 + Coeff: -0.182D+00 0.118D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.93D-06 MaxDP=1.58D-04 DE=-1.68D-08 OVMax= 1.46D-04 + + Cycle 340 Pass 1 IDiag 3: + E= 89.1509387971573 Delta-E= -0.000000265014 Rises=F Damp=F + DIIS: error= 2.34D-05 at cycle 340 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.32D-05 + ErrMax= 2.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 9.99D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.175D+00-0.163D+00-0.122D-01 0.167D-02-0.196D-01 0.188D-02 + Coeff-Com: 0.223D-01-0.538D-02 0.464D-02-0.217D-02 0.882D-01-0.694D-01 + Coeff-Com: -0.482D-01 0.259D-01-0.190D-01 0.175D-01 0.866D-02-0.543D-02 + Coeff-Com: 0.313D+01-0.213D+01 + Coeff: 0.175D+00-0.163D+00-0.122D-01 0.167D-02-0.196D-01 0.188D-02 + Coeff: 0.223D-01-0.538D-02 0.464D-02-0.217D-02 0.882D-01-0.694D-01 + Coeff: -0.482D-01 0.259D-01-0.190D-01 0.175D-01 0.866D-02-0.543D-02 + Coeff: 0.313D+01-0.213D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.02D-06 MaxDP=3.43D-04 DE=-2.65D-07 OVMax= 2.88D-04 + + Cycle 341 Pass 1 IDiag 3: + E= 89.1509393705328 Delta-E= 0.000000573375 Rises=F Damp=F + DIIS: error= 2.30D-05 at cycle 341 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.30D-05 + ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.87D-08 BMatP= 1.02D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.338D-01 0.169D-01 0.161D-01 0.390D-03-0.184D-01 0.165D-01 + Coeff-Com: -0.250D-02 0.341D-02 0.828D-02 0.346D-03 0.945D-01-0.823D-01 + Coeff-Com: -0.592D-01 0.466D-01-0.269D-01 0.246D-01 0.961D-03-0.431D-02 + Coeff-Com: -0.414D+00 0.141D+01 + Coeff: -0.338D-01 0.169D-01 0.161D-01 0.390D-03-0.184D-01 0.165D-01 + Coeff: -0.250D-02 0.341D-02 0.828D-02 0.346D-03 0.945D-01-0.823D-01 + Coeff: -0.592D-01 0.466D-01-0.269D-01 0.246D-01 0.961D-03-0.431D-02 + Coeff: -0.414D+00 0.141D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.86D-07 MaxDP=1.28D-05 DE= 5.73D-07 OVMax= 1.40D-05 + + Cycle 342 Pass 1 IDiag 3: + E= 89.1509393512752 Delta-E= -0.000000019258 Rises=F Damp=F + DIIS: error= 2.30D-05 at cycle 342 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.30D-05 + ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-08 BMatP= 9.87D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.769D-01-0.759D-01-0.405D-03-0.300D-02-0.524D-02-0.320D-02 + Coeff-Com: 0.115D-01 0.108D-02 0.168D-02-0.661D-02 0.855D-01-0.669D-01 + Coeff-Com: -0.487D-01 0.399D-01-0.260D-01 0.188D-01 0.596D-02-0.396D-02 + Coeff-Com: -0.179D+00 0.118D+01 + Coeff: 0.769D-01-0.759D-01-0.405D-03-0.300D-02-0.524D-02-0.320D-02 + Coeff: 0.115D-01 0.108D-02 0.168D-02-0.661D-02 0.855D-01-0.669D-01 + Coeff: -0.487D-01 0.399D-01-0.260D-01 0.188D-01 0.596D-02-0.396D-02 + Coeff: -0.179D+00 0.118D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.95D-06 MaxDP=1.57D-04 DE=-1.93D-08 OVMax= 1.51D-04 + + Cycle 343 Pass 1 IDiag 3: + E= 89.1509390871151 Delta-E= -0.000000264160 Rises=F Damp=F + DIIS: error= 2.31D-05 at cycle 343 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.30D-05 + ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 9.80D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.153D+00-0.144D+00-0.806D-02 0.425D-04-0.212D-01 0.541D-02 + Coeff-Com: 0.197D-01-0.350D-02 0.506D-02-0.362D-02 0.907D-01-0.735D-01 + Coeff-Com: -0.465D-01 0.279D-01-0.212D-01 0.178D-01 0.787D-02-0.404D-02 + Coeff-Com: 0.295D+01-0.195D+01 + Coeff: 0.153D+00-0.144D+00-0.806D-02 0.425D-04-0.212D-01 0.541D-02 + Coeff: 0.197D-01-0.350D-02 0.506D-02-0.362D-02 0.907D-01-0.735D-01 + Coeff: -0.465D-01 0.279D-01-0.212D-01 0.178D-01 0.787D-02-0.404D-02 + Coeff: 0.295D+01-0.195D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.71D-06 MaxDP=3.12D-04 DE=-2.64D-07 OVMax= 2.62D-04 + + Cycle 344 Pass 1 IDiag 3: + E= 89.1509396083829 Delta-E= 0.000000521268 Rises=F Damp=F + DIIS: error= 2.29D-05 at cycle 344 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.29D-05 + ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-08 BMatP= 1.00D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.158D-01 0.222D-02 0.121D-01 0.407D-03-0.167D-01 0.137D-01 + Coeff-Com: 0.540D-04 0.297D-02 0.883D-02-0.236D-02 0.862D-01-0.721D-01 + Coeff-Com: -0.538D-01 0.396D-01-0.242D-01 0.218D-01 0.230D-02-0.373D-02 + Coeff-Com: -0.471D+00 0.147D+01 + Coeff: -0.158D-01 0.222D-02 0.121D-01 0.407D-03-0.167D-01 0.137D-01 + Coeff: 0.540D-04 0.297D-02 0.883D-02-0.236D-02 0.862D-01-0.721D-01 + Coeff: -0.538D-01 0.396D-01-0.242D-01 0.218D-01 0.230D-02-0.373D-02 + Coeff: -0.471D+00 0.147D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.48D-07 MaxDP=7.07D-06 DE= 5.21D-07 OVMax= 1.36D-05 + + Cycle 345 Pass 1 IDiag 3: + E= 89.1509395974563 Delta-E= -0.000000010927 Rises=F Damp=F + DIIS: error= 2.28D-05 at cycle 345 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.28D-05 + ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-08 BMatP= 9.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.725D-01-0.723D-01 0.748D-03-0.419D-02-0.600D-02-0.119D-02 + Coeff-Com: 0.110D-01 0.192D-02 0.247D-02-0.751D-02 0.849D-01-0.664D-01 + Coeff-Com: -0.532D-01 0.464D-01-0.292D-01 0.199D-01 0.505D-02-0.295D-02 + Coeff-Com: -0.270D+00 0.127D+01 + Coeff: 0.725D-01-0.723D-01 0.748D-03-0.419D-02-0.600D-02-0.119D-02 + Coeff: 0.110D-01 0.192D-02 0.247D-02-0.751D-02 0.849D-01-0.664D-01 + Coeff: -0.532D-01 0.464D-01-0.292D-01 0.199D-01 0.505D-02-0.295D-02 + Coeff: -0.270D+00 0.127D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.98D-06 MaxDP=1.56D-04 DE=-1.09D-08 OVMax= 1.56D-04 + + Cycle 346 Pass 1 IDiag 1: + E= 89.1509393345077 Delta-E= -0.000000262949 Rises=F Damp=F + DIIS: error= 2.29D-05 at cycle 346 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.28D-05 + ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-08 BMatP= 9.65D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.133D+00-0.127D+00-0.497D-02-0.252D-02-0.202D-01 0.832D-02 + Coeff-Com: 0.173D-01-0.228D-02 0.626D-02-0.553D-02 0.850D-01-0.673D-01 + Coeff-Com: -0.546D-01 0.402D-01-0.271D-01 0.201D-01 0.577D-02-0.259D-02 + Coeff-Com: 0.278D+01-0.178D+01 + Coeff: 0.133D+00-0.127D+00-0.497D-02-0.252D-02-0.202D-01 0.832D-02 + Coeff: 0.173D-01-0.228D-02 0.626D-02-0.553D-02 0.850D-01-0.673D-01 + Coeff: -0.546D-01 0.402D-01-0.271D-01 0.201D-01 0.577D-02-0.259D-02 + Coeff: 0.278D+01-0.178D+01 + RMSDP=3.42D-06 MaxDP=2.83D-04 DE=-2.63D-07 OVMax= 1.56D-04 + + Cycle 347 Pass 1 IDiag 3: + E= 89.1509398072903 Delta-E= 0.000000472783 Rises=F Damp=F + DIIS: error= 2.27D-05 at cycle 347 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.27D-05 + ErrMax= 2.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-08 BMatP= 9.83D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.147D-01-0.484D-02 0.186D-01 0.983D-04-0.369D-01 0.302D-01 + Coeff-Com: 0.461D-02 0.343D-02 0.150D-01-0.102D-01 0.110D+00-0.971D-01 + Coeff-Com: -0.588D-01 0.531D-01-0.391D-01 0.243D-01 0.869D-03 0.419D-02 + Coeff-Com: -0.231D+01 0.331D+01 + Coeff: -0.147D-01-0.484D-02 0.186D-01 0.983D-04-0.369D-01 0.302D-01 + Coeff: 0.461D-02 0.343D-02 0.150D-01-0.102D-01 0.110D+00-0.971D-01 + Coeff: -0.588D-01 0.531D-01-0.391D-01 0.243D-01 0.869D-03 0.419D-02 + Coeff: -0.231D+01 0.331D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.78D-06 MaxDP=4.98D-04 DE= 4.73D-07 OVMax= 4.37D-04 + + Cycle 348 Pass 1 IDiag 3: + E= 89.1509406182458 Delta-E= 0.000000810955 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 348 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.21D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-08 BMatP= 9.54D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.370D-02-0.752D-02 0.109D-01-0.228D-02-0.165D-01 0.120D-01 + Coeff-Com: 0.401D-02 0.265D-02 0.963D-02-0.406D-02 0.884D-01-0.741D-01 + Coeff-Com: -0.604D-01 0.492D-01-0.293D-01 0.231D-01 0.230D-02-0.257D-02 + Coeff-Com: 0.351D+00 0.647D+00 + Coeff: -0.370D-02-0.752D-02 0.109D-01-0.228D-02-0.165D-01 0.120D-01 + Coeff: 0.401D-02 0.265D-02 0.963D-02-0.406D-02 0.884D-01-0.741D-01 + Coeff: -0.604D-01 0.492D-01-0.293D-01 0.231D-01 0.230D-02-0.257D-02 + Coeff: 0.351D+00 0.647D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.92D-06 MaxDP=3.27D-04 DE= 8.11D-07 OVMax= 2.84D-04 + + Cycle 349 Pass 1 IDiag 3: + E= 89.1509400786954 Delta-E= -0.000000539550 Rises=F Damp=F + DIIS: error= 2.24D-05 at cycle 349 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.21D-05 + ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-08 BMatP= 9.43D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.114D-01-0.202D-01 0.907D-02-0.282D-02-0.139D-01 0.988D-02 + Coeff-Com: 0.379D-02 0.243D-02 0.918D-02-0.349D-02 0.847D-01-0.704D-01 + Coeff-Com: -0.603D-01 0.483D-01-0.279D-01 0.225D-01 0.254D-02-0.311D-02 + Coeff-Com: 0.459D+00 0.539D+00 + Coeff: 0.114D-01-0.202D-01 0.907D-02-0.282D-02-0.139D-01 0.988D-02 + Coeff: 0.379D-02 0.243D-02 0.918D-02-0.349D-02 0.847D-01-0.704D-01 + Coeff: -0.603D-01 0.483D-01-0.279D-01 0.225D-01 0.254D-02-0.311D-02 + Coeff: 0.459D+00 0.539D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.80D-07 MaxDP=1.26D-05 DE=-5.40D-07 OVMax= 2.03D-05 + + Cycle 350 Pass 1 IDiag 3: + E= 89.1509400736431 Delta-E= -0.000000005052 Rises=F Damp=F + DIIS: error= 2.24D-05 at cycle 350 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.24D-05 + ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-08 BMatP= 9.42D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.458D-01-0.493D-01 0.384D-02-0.463D-02-0.653D-02 0.152D-02 + Coeff-Com: 0.863D-02 0.328D-02 0.407D-02-0.833D-02 0.817D-01-0.655D-01 + Coeff-Com: -0.524D-01 0.482D-01-0.303D-01 0.199D-01 0.393D-02-0.204D-02 + Coeff-Com: -0.254D+00 0.125D+01 + Coeff: 0.458D-01-0.493D-01 0.384D-02-0.463D-02-0.653D-02 0.152D-02 + Coeff: 0.863D-02 0.328D-02 0.407D-02-0.833D-02 0.817D-01-0.655D-01 + Coeff: -0.524D-01 0.482D-01-0.303D-01 0.199D-01 0.393D-02-0.204D-02 + Coeff: -0.254D+00 0.125D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.95D-06 MaxDP=1.53D-04 DE=-5.05D-09 OVMax= 1.53D-04 + + Cycle 351 Pass 1 IDiag 3: + E= 89.1509398176267 Delta-E= -0.000000256016 Rises=F Damp=F + DIIS: error= 2.25D-05 at cycle 351 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.24D-05 + ErrMax= 2.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-08 BMatP= 9.35D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.738D-01-0.760D-01 0.367D-02-0.532D-02-0.176D-01 0.110D-01 + Coeff-Com: 0.115D-01 0.157D-02 0.720D-02-0.806D-02 0.829D-01-0.684D-01 + Coeff-Com: -0.509D-01 0.424D-01-0.296D-01 0.212D-01 0.345D-02-0.833D-03 + Coeff-Com: 0.261D+01-0.161D+01 + Coeff: 0.738D-01-0.760D-01 0.367D-02-0.532D-02-0.176D-01 0.110D-01 + Coeff: 0.115D-01 0.157D-02 0.720D-02-0.806D-02 0.829D-01-0.684D-01 + Coeff: -0.509D-01 0.424D-01-0.296D-01 0.212D-01 0.345D-02-0.833D-03 + Coeff: 0.261D+01-0.161D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.04D-06 MaxDP=2.47D-04 DE=-2.56D-07 OVMax= 2.13D-04 + + Cycle 352 Pass 1 IDiag 3: + E= 89.1509402291440 Delta-E= 0.000000411517 Rises=F Damp=F + DIIS: error= 2.23D-05 at cycle 352 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.23D-05 + ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-08 BMatP= 9.51D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.193D-02-0.838D-02 0.921D-02-0.387D-02-0.126D-01 0.958D-02 + Coeff-Com: 0.514D-02 0.428D-02 0.903D-02-0.697D-02 0.836D-01-0.694D-01 + Coeff-Com: -0.551D-01 0.464D-01-0.296D-01 0.222D-01 0.215D-02-0.191D-02 + Coeff-Com: -0.600D+00 0.160D+01 + Coeff: -0.193D-02-0.838D-02 0.921D-02-0.387D-02-0.126D-01 0.958D-02 + Coeff: 0.514D-02 0.428D-02 0.903D-02-0.697D-02 0.836D-01-0.694D-01 + Coeff: -0.551D-01 0.464D-01-0.296D-01 0.222D-01 0.215D-02-0.191D-02 + Coeff: -0.600D+00 0.160D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.36D-07 MaxDP=8.76D-06 DE= 4.12D-07 OVMax= 1.72D-05 + + Cycle 353 Pass 1 IDiag 3: + E= 89.1509402216025 Delta-E= -0.000000007542 Rises=F Damp=F + DIIS: error= 2.22D-05 at cycle 353 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.22D-05 + ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-08 BMatP= 9.29D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.640D-01-0.649D-01 0.167D-02-0.436D-02-0.672D-02 0.568D-03 + Coeff-Com: 0.981D-02 0.266D-02 0.433D-02-0.890D-02 0.783D-01-0.609D-01 + Coeff-Com: -0.529D-01 0.473D-01-0.296D-01 0.195D-01 0.402D-02-0.180D-02 + Coeff-Com: -0.465D+00 0.146D+01 + Coeff: 0.640D-01-0.649D-01 0.167D-02-0.436D-02-0.672D-02 0.568D-03 + Coeff: 0.981D-02 0.266D-02 0.433D-02-0.890D-02 0.783D-01-0.609D-01 + Coeff: -0.529D-01 0.473D-01-0.296D-01 0.195D-01 0.402D-02-0.180D-02 + Coeff: -0.465D+00 0.146D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.99D-06 MaxDP=1.53D-04 DE=-7.54D-09 OVMax= 1.59D-04 + + Cycle 354 Pass 1 IDiag 3: + E= 89.1509399635479 Delta-E= -0.000000258055 Rises=F Damp=F + DIIS: error= 2.24D-05 at cycle 354 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.22D-05 + ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-08 BMatP= 9.26D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.825D-01-0.824D-01 0.625D-03-0.510D-02-0.165D-01 0.941D-02 + Coeff-Com: 0.125D-01 0.204D-02 0.726D-02-0.868D-02 0.812D-01-0.668D-01 + Coeff-Com: -0.484D-01 0.394D-01-0.282D-01 0.207D-01 0.358D-02-0.969D-03 + Coeff-Com: 0.242D+01-0.142D+01 + Coeff: 0.825D-01-0.824D-01 0.625D-03-0.510D-02-0.165D-01 0.941D-02 + Coeff: 0.125D-01 0.204D-02 0.726D-02-0.868D-02 0.812D-01-0.668D-01 + Coeff: -0.484D-01 0.394D-01-0.282D-01 0.207D-01 0.358D-02-0.969D-03 + Coeff: 0.242D+01-0.142D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.77D-06 MaxDP=2.20D-04 DE=-2.58D-07 OVMax= 1.90D-04 + + Cycle 355 Pass 1 IDiag 3: + E= 89.1509403318423 Delta-E= 0.000000368294 Rises=F Damp=F + DIIS: error= 2.22D-05 at cycle 355 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.22D-05 + ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-08 BMatP= 9.42D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.784D-02-0.173D-01 0.905D-02-0.383D-02-0.136D-01 0.101D-01 + Coeff-Com: 0.545D-02 0.407D-02 0.835D-02-0.733D-02 0.812D-01-0.660D-01 + Coeff-Com: -0.579D-01 0.502D-01-0.311D-01 0.226D-01 0.139D-02-0.104D-02 + Coeff-Com: -0.678D+00 0.168D+01 + Coeff: 0.784D-02-0.173D-01 0.905D-02-0.383D-02-0.136D-01 0.101D-01 + Coeff: 0.545D-02 0.407D-02 0.835D-02-0.733D-02 0.812D-01-0.660D-01 + Coeff: -0.579D-01 0.502D-01-0.311D-01 0.226D-01 0.139D-02-0.104D-02 + Coeff: -0.678D+00 0.168D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.78D-08 MaxDP=5.71D-06 DE= 3.68D-07 OVMax= 1.24D-05 + + Cycle 356 Pass 1 IDiag 3: + E= 89.1509403266073 Delta-E= -0.000000005235 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 356 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.21D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-08 BMatP= 9.23D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.587D-01-0.601D-01 0.154D-02-0.385D-02-0.613D-02-0.692D-03 + Coeff-Com: 0.105D-01 0.270D-02 0.463D-02-0.928D-02 0.792D-01-0.618D-01 + Coeff-Com: -0.529D-01 0.471D-01-0.292D-01 0.190D-01 0.436D-02-0.180D-02 + Coeff-Com: -0.633D+00 0.163D+01 + Coeff: 0.587D-01-0.601D-01 0.154D-02-0.385D-02-0.613D-02-0.692D-03 + Coeff: 0.105D-01 0.270D-02 0.463D-02-0.928D-02 0.792D-01-0.618D-01 + Coeff: -0.529D-01 0.471D-01-0.292D-01 0.190D-01 0.436D-02-0.180D-02 + Coeff: -0.633D+00 0.163D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.00D-06 MaxDP=1.53D-04 DE=-5.24D-09 OVMax= 1.57D-04 + + Cycle 357 Pass 1 IDiag 3: + E= 89.1509400690384 Delta-E= -0.000000257569 Rises=F Damp=F + DIIS: error= 2.23D-05 at cycle 357 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.21D-05 + ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-08 BMatP= 9.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.680D-01-0.695D-01 0.137D-02-0.350D-02-0.154D-01 0.694D-02 + Coeff-Com: 0.130D-01 0.177D-02 0.724D-02-0.899D-02 0.807D-01-0.646D-01 + Coeff-Com: -0.529D-01 0.439D-01-0.292D-01 0.206D-01 0.342D-02-0.778D-03 + Coeff-Com: 0.234D+01-0.135D+01 + Coeff: 0.680D-01-0.695D-01 0.137D-02-0.350D-02-0.154D-01 0.694D-02 + Coeff: 0.130D-01 0.177D-02 0.724D-02-0.899D-02 0.807D-01-0.646D-01 + Coeff: -0.529D-01 0.439D-01-0.292D-01 0.206D-01 0.342D-02-0.778D-03 + Coeff: 0.234D+01-0.135D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.63D-06 MaxDP=2.08D-04 DE=-2.58D-07 OVMax= 1.83D-04 + + Cycle 358 Pass 1 IDiag 3: + E= 89.1509404169383 Delta-E= 0.000000347900 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 358 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.21D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.18D-08 BMatP= 9.36D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.114D-01-0.205D-01 0.858D-02-0.396D-02-0.136D-01 0.100D-01 + Coeff-Com: 0.583D-02 0.435D-02 0.830D-02-0.801D-02 0.816D-01-0.666D-01 + Coeff-Com: -0.573D-01 0.500D-01-0.311D-01 0.223D-01 0.177D-02-0.982D-03 + Coeff-Com: -0.734D+00 0.173D+01 + Coeff: 0.114D-01-0.205D-01 0.858D-02-0.396D-02-0.136D-01 0.100D-01 + Coeff: 0.583D-02 0.435D-02 0.830D-02-0.801D-02 0.816D-01-0.666D-01 + Coeff: -0.573D-01 0.500D-01-0.311D-01 0.223D-01 0.177D-02-0.982D-03 + Coeff: -0.734D+00 0.173D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.49D-08 MaxDP=5.15D-06 DE= 3.48D-07 OVMax= 1.12D-05 + + Cycle 359 Pass 1 IDiag 3: + E= 89.1509404173003 Delta-E= 0.000000000362 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 359 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.20D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-08 BMatP= 9.18D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.657D-01-0.657D-01 0.165D-03-0.337D-02-0.561D-02-0.247D-02 + Coeff-Com: 0.120D-01 0.200D-02 0.447D-02-0.951D-02 0.758D-01-0.573D-01 + Coeff-Com: -0.557D-01 0.500D-01-0.300D-01 0.187D-01 0.438D-02-0.143D-02 + Coeff-Com: -0.111D+01 0.211D+01 + Coeff: 0.657D-01-0.657D-01 0.165D-03-0.337D-02-0.561D-02-0.247D-02 + Coeff: 0.120D-01 0.200D-02 0.447D-02-0.951D-02 0.758D-01-0.573D-01 + Coeff: -0.557D-01 0.500D-01-0.300D-01 0.187D-01 0.438D-02-0.143D-02 + Coeff: -0.111D+01 0.211D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.00D-06 MaxDP=1.50D-04 DE= 3.62D-10 OVMax= 1.64D-04 + + Cycle 360 Pass 1 IDiag 3: + E= 89.1509401636549 Delta-E= -0.000000253645 Rises=F Damp=F + DIIS: error= 2.22D-05 at cycle 360 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.20D-05 + ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-08 BMatP= 9.16D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.703D-01-0.712D-01 0.526D-03-0.336D-02-0.142D-01 0.567D-02 + Coeff-Com: 0.134D-01 0.165D-02 0.721D-02-0.939D-02 0.813D-01-0.648D-01 + Coeff-Com: -0.532D-01 0.447D-01-0.294D-01 0.196D-01 0.420D-02-0.746D-03 + Coeff-Com: 0.223D+01-0.123D+01 + Coeff: 0.703D-01-0.712D-01 0.526D-03-0.336D-02-0.142D-01 0.567D-02 + Coeff: 0.134D-01 0.165D-02 0.721D-02-0.939D-02 0.813D-01-0.648D-01 + Coeff: -0.532D-01 0.447D-01-0.294D-01 0.196D-01 0.420D-02-0.746D-03 + Coeff: 0.223D+01-0.123D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.40D-06 MaxDP=1.84D-04 DE=-2.54D-07 OVMax= 1.83D-04 + + Cycle 361 Pass 1 IDiag 3: + E= 89.1509404739436 Delta-E= 0.000000310289 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 361 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.20D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-08 BMatP= 9.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.193D-01-0.272D-01 0.772D-02-0.440D-02-0.119D-01 0.794D-02 + Coeff-Com: 0.669D-02 0.393D-02 0.833D-02-0.920D-02 0.818D-01-0.658D-01 + Coeff-Com: -0.585D-01 0.525D-01-0.324D-01 0.218D-01 0.215D-02-0.507D-03 + Coeff-Com: -0.779D+00 0.178D+01 + Coeff: 0.193D-01-0.272D-01 0.772D-02-0.440D-02-0.119D-01 0.794D-02 + Coeff: 0.669D-02 0.393D-02 0.833D-02-0.920D-02 0.818D-01-0.658D-01 + Coeff: -0.585D-01 0.525D-01-0.324D-01 0.218D-01 0.215D-02-0.507D-03 + Coeff: -0.779D+00 0.178D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=7.85D-06 DE= 3.10D-07 OVMax= 9.39D-06 + + Cycle 362 Pass 1 IDiag 3: + E= 89.1509404595909 Delta-E= -0.000000014353 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 362 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.20D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-08 BMatP= 9.14D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.281D-01-0.337D-01 0.551D-02-0.402D-02-0.672D-02 0.193D-02 + Coeff-Com: 0.746D-02 0.367D-02 0.598D-02-0.902D-02 0.786D-01-0.616D-01 + Coeff-Com: -0.568D-01 0.515D-01-0.308D-01 0.204D-01 0.301D-02-0.146D-02 + Coeff-Com: 0.390D+00 0.608D+00 + Coeff: 0.281D-01-0.337D-01 0.551D-02-0.402D-02-0.672D-02 0.193D-02 + Coeff: 0.746D-02 0.367D-02 0.598D-02-0.902D-02 0.786D-01-0.616D-01 + Coeff: -0.568D-01 0.515D-01-0.308D-01 0.204D-01 0.301D-02-0.146D-02 + Coeff: 0.390D+00 0.608D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.88D-06 MaxDP=1.48D-04 DE=-1.44D-08 OVMax= 1.34D-04 + + Cycle 363 Pass 1 IDiag 3: + E= 89.1509402117854 Delta-E= -0.000000247805 Rises=F Damp=F + DIIS: error= 2.22D-05 at cycle 363 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.20D-05 + ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-08 BMatP= 9.14D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.379D-01-0.427D-01 0.421D-02-0.396D-02-0.122D-01 0.641D-02 + Coeff-Com: 0.961D-02 0.313D-02 0.822D-02-0.937D-02 0.789D-01-0.624D-01 + Coeff-Com: -0.580D-01 0.502D-01-0.308D-01 0.208D-01 0.303D-02-0.952D-03 + Coeff-Com: 0.231D+01-0.131D+01 + Coeff: 0.379D-01-0.427D-01 0.421D-02-0.396D-02-0.122D-01 0.641D-02 + Coeff: 0.961D-02 0.313D-02 0.822D-02-0.937D-02 0.789D-01-0.624D-01 + Coeff: -0.580D-01 0.502D-01-0.308D-01 0.208D-01 0.303D-02-0.952D-03 + Coeff: 0.231D+01-0.131D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.37D-06 MaxDP=1.92D-04 DE=-2.48D-07 OVMax= 1.65D-04 + + Cycle 364 Pass 1 IDiag 3: + E= 89.1509405294373 Delta-E= 0.000000317652 Rises=F Damp=F + DIIS: error= 2.19D-05 at cycle 364 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.19D-05 + ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-08 BMatP= 9.28D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.166D-01-0.241D-01 0.723D-02-0.435D-02-0.116D-01 0.852D-02 + Coeff-Com: 0.562D-02 0.419D-02 0.873D-02-0.792D-02 0.747D-01-0.591D-01 + Coeff-Com: -0.608D-01 0.533D-01-0.315D-01 0.219D-01 0.208D-02-0.148D-02 + Coeff-Com: -0.855D+00 0.185D+01 + Coeff: 0.166D-01-0.241D-01 0.723D-02-0.435D-02-0.116D-01 0.852D-02 + Coeff: 0.562D-02 0.419D-02 0.873D-02-0.792D-02 0.747D-01-0.591D-01 + Coeff: -0.608D-01 0.533D-01-0.315D-01 0.219D-01 0.208D-02-0.148D-02 + Coeff: -0.855D+00 0.185D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.81D-07 MaxDP=1.44D-05 DE= 3.18D-07 OVMax= 1.51D-05 + + Cycle 365 Pass 1 IDiag 3: + E= 89.1509405487577 Delta-E= 0.000000019320 Rises=F Damp=F + DIIS: error= 2.19D-05 at cycle 365 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.19D-05 + ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-08 BMatP= 9.11D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.947D-01-0.922D-01-0.200D-02-0.409D-02-0.294D-02-0.487D-02 + Coeff-Com: 0.127D-01 0.737D-03 0.417D-02-0.104D-01 0.831D-01-0.633D-01 + Coeff-Com: -0.508D-01 0.449D-01-0.284D-01 0.166D-01 0.505D-02-0.767D-03 + Coeff-Com: -0.409D+01 0.508D+01 + Coeff: 0.947D-01-0.922D-01-0.200D-02-0.409D-02-0.294D-02-0.487D-02 + Coeff: 0.127D-01 0.737D-03 0.417D-02-0.104D-01 0.831D-01-0.633D-01 + Coeff: -0.508D-01 0.449D-01-0.284D-01 0.166D-01 0.505D-02-0.767D-03 + Coeff: -0.409D+01 0.508D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.77D-06 MaxDP=1.27D-04 DE= 1.93D-08 OVMax= 2.03D-04 + + Cycle 366 Pass 1 IDiag 3: + E= 89.1509403777727 Delta-E= -0.000000170985 Rises=F Damp=F + DIIS: error= 2.19D-05 at cycle 366 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.19D-05 + ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-08 BMatP= 9.08D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.473D-01-0.509D-01 0.373D-02-0.430D-02-0.780D-02 0.276D-02 + Coeff-Com: 0.845D-02 0.328D-02 0.598D-02-0.967D-02 0.794D-01-0.616D-01 + Coeff-Com: -0.555D-01 0.496D-01-0.307D-01 0.201D-01 0.336D-02-0.128D-02 + Coeff-Com: 0.119D+01-0.188D+00 + Coeff: 0.473D-01-0.509D-01 0.373D-02-0.430D-02-0.780D-02 0.276D-02 + Coeff: 0.845D-02 0.328D-02 0.598D-02-0.967D-02 0.794D-01-0.616D-01 + Coeff: -0.555D-01 0.496D-01-0.307D-01 0.201D-01 0.336D-02-0.128D-02 + Coeff: 0.119D+01-0.188D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.35D-07 MaxDP=5.52D-05 DE=-1.71D-07 OVMax= 9.54D-05 + + Cycle 367 Pass 1 IDiag 3: + E= 89.1509403281680 Delta-E= -0.000000049605 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 367 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.19D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-08 BMatP= 9.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.520D-01 0.406D-01 0.110D-01-0.286D-02 0.620D-02-0.745D-02 + Coeff-Com: 0.398D-03 0.312D-02 0.710D-02 0.477D-03 0.545D-01-0.411D-01 + Coeff-Com: -0.704D-01 0.617D-01-0.260D-01 0.185D-01 0.177D-02-0.477D-02 + Coeff-Com: 0.225D+01-0.125D+01 + Coeff: -0.520D-01 0.406D-01 0.110D-01-0.286D-02 0.620D-02-0.745D-02 + Coeff: 0.398D-03 0.312D-02 0.710D-02 0.477D-03 0.545D-01-0.411D-01 + Coeff: -0.704D-01 0.617D-01-0.260D-01 0.185D-01 0.177D-02-0.477D-02 + Coeff: 0.225D+01-0.125D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.99D-06 MaxDP=1.56D-04 DE=-4.96D-08 OVMax= 2.67D-04 + + Cycle 368 Pass 1 IDiag 3: + E= 89.1509402096235 Delta-E= -0.000000118544 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 368 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.20D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-08 BMatP= 9.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.347D-01-0.361D-01 0.174D-02-0.336D-02 0.501D-02-0.102D-01 + Coeff-Com: 0.741D-02 0.135D-02 0.459D-02-0.988D-03 0.582D-01-0.457D-01 + Coeff-Com: -0.587D-01 0.505D-01-0.241D-01 0.175D-01 0.405D-02-0.503D-02 + Coeff-Com: 0.282D+00 0.717D+00 + Coeff: 0.347D-01-0.361D-01 0.174D-02-0.336D-02 0.501D-02-0.102D-01 + Coeff: 0.741D-02 0.135D-02 0.459D-02-0.988D-03 0.582D-01-0.457D-01 + Coeff: -0.587D-01 0.505D-01-0.241D-01 0.175D-01 0.405D-02-0.503D-02 + Coeff: 0.282D+00 0.717D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.45D-06 MaxDP=1.34D-04 DE=-1.19D-07 OVMax= 1.23D-04 + + Cycle 369 Pass 1 IDiag 3: + E= 89.1509400052601 Delta-E= -0.000000204363 Rises=F Damp=F + DIIS: error= 2.23D-05 at cycle 369 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.20D-05 + ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-08 BMatP= 9.16D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.584D-01-0.514D-01-0.549D-02-0.501D-02 0.137D-01-0.190D-01 + Coeff-Com: 0.971D-02-0.797D-03 0.495D-02 0.117D-01 0.142D-01-0.487D-02 + Coeff-Com: -0.812D-01 0.635D-01-0.193D-01 0.145D-01 0.548D-02-0.922D-02 + Coeff-Com: 0.293D+01-0.193D+01 + Coeff: 0.584D-01-0.514D-01-0.549D-02-0.501D-02 0.137D-01-0.190D-01 + Coeff: 0.971D-02-0.797D-03 0.495D-02 0.117D-01 0.142D-01-0.487D-02 + Coeff: -0.812D-01 0.635D-01-0.193D-01 0.145D-01 0.548D-02-0.922D-02 + Coeff: 0.293D+01-0.193D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.75D-06 MaxDP=2.49D-04 DE=-2.04D-07 OVMax= 2.40D-04 + + Cycle 370 Pass 1 IDiag 3: + E= 89.1509403824975 Delta-E= 0.000000377237 Rises=F Damp=F + DIIS: error= 2.18D-05 at cycle 370 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.18D-05 + ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-08 BMatP= 9.32D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.850D-02-0.132D-01 0.382D-02-0.899D-04 0.935D-02-0.951D-02 + Coeff-Com: -0.124D-02-0.272D-02 0.104D-01 0.187D-01 0.339D-01-0.301D-01 + Coeff-Com: -0.976D-01 0.820D-01-0.252D-01 0.197D-01 0.256D-02-0.104D-01 + Coeff-Com: -0.958D+00 0.196D+01 + Coeff: 0.850D-02-0.132D-01 0.382D-02-0.899D-04 0.935D-02-0.951D-02 + Coeff: -0.124D-02-0.272D-02 0.104D-01 0.187D-01 0.339D-01-0.301D-01 + Coeff: -0.976D-01 0.820D-01-0.252D-01 0.197D-01 0.256D-02-0.104D-01 + Coeff: -0.958D+00 0.196D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.29D-06 MaxDP=9.75D-05 DE= 3.77D-07 OVMax= 1.15D-04 + + Cycle 371 Pass 1 IDiag 3: + E= 89.1509405358274 Delta-E= 0.000000153330 Rises=F Damp=F + DIIS: error= 2.17D-05 at cycle 371 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.17D-05 + ErrMax= 2.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-08 BMatP= 9.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.136D+00-0.130D+00-0.563D-02-0.354D-02-0.260D-02 0.329D-02 + Coeff-Com: 0.929D-03-0.497D-02 0.637D-02 0.109D-01 0.774D-01-0.652D-01 + Coeff-Com: -0.429D-01 0.184D-01-0.121D-01 0.151D-01 0.690D-02-0.901D-02 + Coeff-Com: -0.197D+01 0.297D+01 + Coeff: 0.136D+00-0.130D+00-0.563D-02-0.354D-02-0.260D-02 0.329D-02 + Coeff: 0.929D-03-0.497D-02 0.637D-02 0.109D-01 0.774D-01-0.652D-01 + Coeff: -0.429D-01 0.184D-01-0.121D-01 0.151D-01 0.690D-02-0.901D-02 + Coeff: -0.197D+01 0.297D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.68D-06 MaxDP=9.83D-05 DE= 1.53D-07 OVMax= 1.64D-04 + + Cycle 372 Pass 1 IDiag 3: + E= 89.1509406318710 Delta-E= 0.000000096044 Rises=F Damp=F + DIIS: error= 2.17D-05 at cycle 372 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.17D-05 + ErrMax= 2.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-08 BMatP= 8.81D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.738D-01 0.590D-01 0.134D-01 0.306D-02 0.320D-02-0.205D-02 + Coeff-Com: -0.839D-02-0.570D-02 0.127D-01 0.168D-01 0.625D-01-0.452D-01 + Coeff-Com: -0.986D-01 0.782D-01-0.308D-01 0.236D-01 0.161D-02-0.103D-01 + Coeff-Com: -0.144D+01 0.244D+01 + Coeff: -0.738D-01 0.590D-01 0.134D-01 0.306D-02 0.320D-02-0.205D-02 + Coeff: -0.839D-02-0.570D-02 0.127D-01 0.168D-01 0.625D-01-0.452D-01 + Coeff: -0.986D-01 0.782D-01-0.308D-01 0.236D-01 0.161D-02-0.103D-01 + Coeff: -0.144D+01 0.244D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.03D-06 MaxDP=1.23D-04 DE= 9.60D-08 OVMax= 2.13D-04 + + Cycle 373 Pass 1 IDiag 3: + E= 89.1509405782290 Delta-E= -0.000000053642 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 373 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.17D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-08 BMatP= 8.63D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.850D-01-0.777D-01-0.733D-02-0.288D-02 0.927D-02-0.816D-02 + Coeff-Com: 0.103D-02-0.683D-02 0.783D-02 0.177D-01 0.444D-01-0.346D-01 + Coeff-Com: -0.647D-01 0.349D-01-0.628D-02 0.116D-01 0.928D-02-0.139D-01 + Coeff-Com: -0.314D+00 0.132D+01 + Coeff: 0.850D-01-0.777D-01-0.733D-02-0.288D-02 0.927D-02-0.816D-02 + Coeff: 0.103D-02-0.683D-02 0.783D-02 0.177D-01 0.444D-01-0.346D-01 + Coeff: -0.647D-01 0.349D-01-0.628D-02 0.116D-01 0.928D-02-0.139D-01 + Coeff: -0.314D+00 0.132D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.64D-06 MaxDP=1.61D-04 DE=-5.36D-08 OVMax= 1.36D-04 + + Cycle 374 Pass 1 IDiag 3: + E= 89.1509403734663 Delta-E= -0.000000204763 Rises=F Damp=F + DIIS: error= 2.22D-05 at cycle 374 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.20D-05 + ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-08 BMatP= 8.51D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.101D+00-0.900D-01-0.102D-01-0.121D-02 0.816D-02-0.982D-02 + Coeff-Com: 0.250D-02-0.771D-02 0.740D-02 0.204D-01 0.321D-01-0.236D-01 + Coeff-Com: -0.633D-01 0.303D-01-0.237D-02 0.104D-01 0.990D-02-0.152D-01 + Coeff-Com: 0.194D+01-0.940D+00 + Coeff: 0.101D+00-0.900D-01-0.102D-01-0.121D-02 0.816D-02-0.982D-02 + Coeff: 0.250D-02-0.771D-02 0.740D-02 0.204D-01 0.321D-01-0.236D-01 + Coeff: -0.633D-01 0.303D-01-0.237D-02 0.104D-01 0.990D-02-0.152D-01 + Coeff: 0.194D+01-0.940D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.96D-06 MaxDP=1.76D-04 DE=-2.05D-07 OVMax= 1.68D-04 + + Cycle 375 Pass 1 IDiag 3: + E= 89.1509405856586 Delta-E= 0.000000212192 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 375 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.20D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-08 BMatP= 8.63D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.420D-01-0.455D-01 0.227D-02-0.268D-02 0.171D-02 0.423D-03 + Coeff-Com: 0.311D-03-0.629D-02 0.627D-02 0.143D-01 0.864D-01-0.777D-01 + Coeff-Com: -0.669D-01 0.514D-01-0.196D-01 0.182D-01 0.489D-02-0.102D-01 + Coeff-Com: -0.430D+00 0.143D+01 + Coeff: 0.420D-01-0.455D-01 0.227D-02-0.268D-02 0.171D-02 0.423D-03 + Coeff: 0.311D-03-0.629D-02 0.627D-02 0.143D-01 0.864D-01-0.777D-01 + Coeff: -0.669D-01 0.514D-01-0.196D-01 0.182D-01 0.489D-02-0.102D-01 + Coeff: -0.430D+00 0.143D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.92D-07 MaxDP=6.59D-05 DE= 2.12D-07 OVMax= 7.81D-05 + + Cycle 376 Pass 1 IDiag 1: + E= 89.1509404784329 Delta-E= -0.000000107226 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 376 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.20D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-08 BMatP= 8.53D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.416D-01-0.457D-01 0.267D-02-0.142D-02 0.233D-02 0.654D-03 + Coeff-Com: -0.225D-02-0.677D-02 0.100D-01 0.177D-01 0.781D-01-0.709D-01 + Coeff-Com: -0.776D-01 0.585D-01-0.203D-01 0.186D-01 0.452D-02-0.107D-01 + Coeff-Com: 0.169D+01-0.691D+00 + Coeff: 0.416D-01-0.457D-01 0.267D-02-0.142D-02 0.233D-02 0.654D-03 + Coeff: -0.225D-02-0.677D-02 0.100D-01 0.177D-01 0.781D-01-0.709D-01 + Coeff: -0.776D-01 0.585D-01-0.203D-01 0.186D-01 0.452D-02-0.107D-01 + Coeff: 0.169D+01-0.691D+00 + RMSDP=7.65D-07 MaxDP=3.60D-05 DE=-1.07D-07 OVMax= 7.81D-05 + + Cycle 377 Pass 1 IDiag 3: + E= 89.1509404631333 Delta-E= -0.000000015300 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 377 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.21D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-08 BMatP= 8.61D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.547D-01-0.560D-01 0.248D-02 0.745D-03 0.303D-02-0.119D-01 + Coeff-Com: 0.778D-02 0.561D-03-0.798D-02-0.529D-02 0.748D-01-0.682D-01 + Coeff-Com: -0.125D-01 0.167D-01-0.117D-01 0.165D-01 0.488D-02-0.870D-02 + Coeff-Com: -0.786D+00 0.179D+01 + Coeff: 0.547D-01-0.560D-01 0.248D-02 0.745D-03 0.303D-02-0.119D-01 + Coeff: 0.778D-02 0.561D-03-0.798D-02-0.529D-02 0.748D-01-0.682D-01 + Coeff: -0.125D-01 0.167D-01-0.117D-01 0.165D-01 0.488D-02-0.870D-02 + Coeff: -0.786D+00 0.179D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.75D-06 MaxDP=1.68D-04 DE=-1.53D-08 OVMax= 1.35D-04 + + Cycle 378 Pass 1 IDiag 3: + E= 89.1509402473293 Delta-E= -0.000000215804 Rises=F Damp=F + DIIS: error= 2.23D-05 at cycle 378 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.21D-05 + ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-08 BMatP= 8.52D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.105D+00-0.103D+00-0.333D-02 0.232D-02-0.573D-02-0.480D-02 + Coeff-Com: 0.132D-01-0.393D-02-0.538D-02 0.340D-02 0.802D-01-0.725D-01 + Coeff-Com: -0.250D-01 0.168D-01-0.969D-02 0.161D-01 0.590D-02-0.958D-02 + Coeff-Com: 0.287D+01-0.187D+01 + Coeff: 0.105D+00-0.103D+00-0.333D-02 0.232D-02-0.573D-02-0.480D-02 + Coeff: 0.132D-01-0.393D-02-0.538D-02 0.340D-02 0.802D-01-0.725D-01 + Coeff: -0.250D-01 0.168D-01-0.969D-02 0.161D-01 0.590D-02-0.958D-02 + Coeff: 0.287D+01-0.187D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.55D-06 MaxDP=3.41D-04 DE=-2.16D-07 OVMax= 2.94D-04 + + Cycle 379 Pass 1 IDiag 3: + E= 89.1509406691766 Delta-E= 0.000000421847 Rises=F Damp=F + DIIS: error= 2.19D-05 at cycle 379 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.19D-05 + ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-08 BMatP= 8.68D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.178D-01-0.240D-01 0.684D-02-0.197D-02-0.968D-03-0.291D-03 + Coeff-Com: 0.103D-02-0.214D-02-0.276D-02 0.514D-03 0.900D-01-0.814D-01 + Coeff-Com: -0.334D-01 0.352D-01-0.179D-01 0.179D-01 0.268D-02-0.723D-02 + Coeff-Com: -0.131D+00 0.113D+01 + Coeff: 0.178D-01-0.240D-01 0.684D-02-0.197D-02-0.968D-03-0.291D-03 + Coeff: 0.103D-02-0.214D-02-0.276D-02 0.514D-03 0.900D-01-0.814D-01 + Coeff: -0.334D-01 0.352D-01-0.179D-01 0.179D-01 0.268D-02-0.723D-02 + Coeff: -0.131D+00 0.113D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.13D-06 MaxDP=9.88D-05 DE= 4.22D-07 OVMax= 9.78D-05 + + Cycle 380 Pass 1 IDiag 3: + E= 89.1509405169263 Delta-E= -0.000000152250 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 380 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.19D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-08 BMatP= 8.49D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.460D-03-0.913D-02 0.104D-01-0.214D-02-0.349D-02 0.485D-02 + Coeff-Com: -0.285D-02-0.260D-02-0.603D-03 0.200D-02 0.907D-01-0.829D-01 + Coeff-Com: -0.384D-01 0.401D-01-0.188D-01 0.188D-01 0.126D-02-0.700D-02 + Coeff-Com: 0.172D+01-0.719D+00 + Coeff: -0.460D-03-0.913D-02 0.104D-01-0.214D-02-0.349D-02 0.485D-02 + Coeff: -0.285D-02-0.260D-02-0.603D-03 0.200D-02 0.907D-01-0.829D-01 + Coeff: -0.384D-01 0.401D-01-0.188D-01 0.188D-01 0.126D-02-0.700D-02 + Coeff: 0.172D+01-0.719D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.21D-07 MaxDP=3.21D-05 DE=-1.52D-07 OVMax= 5.30D-05 + + Cycle 381 Pass 1 IDiag 3: + E= 89.1509405721117 Delta-E= 0.000000055185 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 381 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.20D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-08 BMatP= 8.58D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.478D-01-0.446D-01-0.585D-02 0.347D-02 0.173D-02-0.117D-01 + Coeff-Com: 0.117D-01-0.621D-02-0.518D-04 0.361D-02 0.605D-01-0.486D-01 + Coeff-Com: -0.342D-01 0.188D-01-0.807D-02 0.156D-01 0.826D-02-0.132D-01 + Coeff-Com: -0.301D+01 0.401D+01 + Coeff: 0.478D-01-0.446D-01-0.585D-02 0.347D-02 0.173D-02-0.117D-01 + Coeff: 0.117D-01-0.621D-02-0.518D-04 0.361D-02 0.605D-01-0.486D-01 + Coeff: -0.342D-01 0.188D-01-0.807D-02 0.156D-01 0.826D-02-0.132D-01 + Coeff: -0.301D+01 0.401D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.07D-06 MaxDP=6.04D-05 DE= 5.52D-08 OVMax= 9.30D-05 + + Cycle 382 Pass 1 IDiag 3: + E= 89.1509405441930 Delta-E= -0.000000027919 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 382 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.20D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-08 BMatP= 8.50D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.236D-01-0.285D-01 0.727D-02-0.680D-02-0.134D-02 0.678D-02 + Coeff-Com: -0.413D-02 0.744D-03-0.121D-03 0.277D-02 0.773D-01-0.685D-01 + Coeff-Com: -0.472D-01 0.448D-01-0.219D-01 0.211D-01 0.319D-02-0.937D-02 + Coeff-Com: -0.650D+00 0.165D+01 + Coeff: 0.236D-01-0.285D-01 0.727D-02-0.680D-02-0.134D-02 0.678D-02 + Coeff: -0.413D-02 0.744D-03-0.121D-03 0.277D-02 0.773D-01-0.685D-01 + Coeff: -0.472D-01 0.448D-01-0.219D-01 0.211D-01 0.319D-02-0.937D-02 + Coeff: -0.650D+00 0.165D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.76D-06 MaxDP=1.83D-04 DE=-2.79D-08 OVMax= 1.52D-04 + + Cycle 383 Pass 1 IDiag 3: + E= 89.1509403251021 Delta-E= -0.000000219091 Rises=F Damp=F + DIIS: error= 2.23D-05 at cycle 383 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.21D-05 + ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-08 BMatP= 8.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.272D-01-0.333D-01 0.958D-02-0.738D-02-0.852D-02 0.174D-01 + Coeff-Com: -0.955D-02 0.212D-02-0.847D-04 0.380D-02 0.831D-01-0.802D-01 + Coeff-Com: -0.425D-01 0.444D-01-0.215D-01 0.228D-01 0.104D-02-0.907D-02 + Coeff-Com: 0.237D+01-0.137D+01 + Coeff: 0.272D-01-0.333D-01 0.958D-02-0.738D-02-0.852D-02 0.174D-01 + Coeff: -0.955D-02 0.212D-02-0.847D-04 0.380D-02 0.831D-01-0.802D-01 + Coeff: -0.425D-01 0.444D-01-0.215D-01 0.228D-01 0.104D-02-0.907D-02 + Coeff: 0.237D+01-0.137D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.86D-06 MaxDP=2.92D-04 DE=-2.19D-07 OVMax= 2.69D-04 + + Cycle 384 Pass 1 IDiag 3: + E= 89.1509406461128 Delta-E= 0.000000321011 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 384 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.20D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-08 BMatP= 8.60D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.495D-01-0.504D-01-0.614D-03-0.256D-03 0.265D-02-0.778D-02 + Coeff-Com: 0.711D-02-0.313D-02-0.434D-02 0.273D-02 0.977D-01-0.900D-01 + Coeff-Com: -0.254D-01 0.222D-01-0.133D-01 0.161D-01 0.682D-02-0.959D-02 + Coeff-Com: -0.170D+00 0.117D+01 + Coeff: 0.495D-01-0.504D-01-0.614D-03-0.256D-03 0.265D-02-0.778D-02 + Coeff: 0.711D-02-0.313D-02-0.434D-02 0.273D-02 0.977D-01-0.900D-01 + Coeff: -0.254D-01 0.222D-01-0.133D-01 0.161D-01 0.682D-02-0.959D-02 + Coeff: -0.170D+00 0.117D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.16D-06 MaxDP=9.35D-05 DE= 3.21D-07 OVMax= 9.65D-05 + + Cycle 385 Pass 1 IDiag 3: + E= 89.1509404948374 Delta-E= -0.000000151275 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 385 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.20D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-08 BMatP= 8.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.618D-01-0.609D-01-0.446D-02 0.256D-02 0.160D-02-0.104D-01 + Coeff-Com: 0.117D-01-0.571D-02-0.405D-02 0.539D-02 0.973D-01-0.894D-01 + Coeff-Com: -0.258D-01 0.174D-01-0.970D-02 0.148D-01 0.835D-02-0.107D-01 + Coeff-Com: 0.189D+01-0.893D+00 + Coeff: 0.618D-01-0.609D-01-0.446D-02 0.256D-02 0.160D-02-0.104D-01 + Coeff: 0.117D-01-0.571D-02-0.405D-02 0.539D-02 0.973D-01-0.894D-01 + Coeff: -0.258D-01 0.174D-01-0.970D-02 0.148D-01 0.835D-02-0.107D-01 + Coeff: 0.189D+01-0.893D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.02D-07 MaxDP=5.51D-05 DE=-1.51D-07 OVMax= 8.66D-05 + + Cycle 386 Pass 1 IDiag 3: + E= 89.1509405779316 Delta-E= 0.000000083094 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 386 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.21D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-08 BMatP= 8.56D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.165D-01-0.212D-01 0.808D-02-0.861D-02-0.227D-02 0.118D-01 + Coeff-Com: -0.855D-02 0.523D-03 0.429D-02 0.471D-02 0.487D-01-0.432D-01 + Coeff-Com: -0.388D-01 0.288D-01-0.149D-01 0.210D-01 0.252D-02-0.102D-01 + Coeff-Com: -0.293D+01 0.393D+01 + Coeff: 0.165D-01-0.212D-01 0.808D-02-0.861D-02-0.227D-02 0.118D-01 + Coeff: -0.855D-02 0.523D-03 0.429D-02 0.471D-02 0.487D-01-0.432D-01 + Coeff: -0.388D-01 0.288D-01-0.149D-01 0.210D-01 0.252D-02-0.102D-01 + Coeff: -0.293D+01 0.393D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.63D-06 MaxDP=1.05D-04 DE= 8.31D-08 OVMax= 1.72D-04 + + Cycle 387 Pass 1 IDiag 3: + E= 89.1509406249988 Delta-E= 0.000000047067 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 387 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.21D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-08 BMatP= 8.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.409D-01-0.404D-01-0.165D-02-0.766D-03 0.532D-02-0.103D-01 + Coeff-Com: 0.743D-02-0.315D-02 0.546D-03 0.339D-02 0.691D-01-0.518D-01 + Coeff-Com: -0.555D-01 0.384D-01-0.150D-01 0.204D-01 0.532D-02-0.132D-01 + Coeff-Com: -0.565D+00 0.157D+01 + Coeff: 0.409D-01-0.404D-01-0.165D-02-0.766D-03 0.532D-02-0.103D-01 + Coeff: 0.743D-02-0.315D-02 0.546D-03 0.339D-02 0.691D-01-0.518D-01 + Coeff: -0.555D-01 0.384D-01-0.150D-01 0.204D-01 0.532D-02-0.132D-01 + Coeff: -0.565D+00 0.157D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.55D-06 MaxDP=1.63D-04 DE= 4.71D-08 OVMax= 1.54D-04 + + Cycle 388 Pass 1 IDiag 3: + E= 89.1509404609278 Delta-E= -0.000000164071 Rises=F Damp=F + DIIS: error= 2.22D-05 at cycle 388 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.21D-05 + ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-08 BMatP= 8.37D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.348D-01-0.351D-01-0.346D-03-0.261D-03 0.531D-02-0.116D-01 + Coeff-Com: 0.769D-02-0.279D-02-0.767D-03 0.262D-02 0.723D-01-0.580D-01 + Coeff-Com: -0.485D-01 0.360D-01-0.149D-01 0.196D-01 0.583D-02-0.130D-01 + Coeff-Com: 0.163D+01-0.630D+00 + Coeff: 0.348D-01-0.351D-01-0.346D-03-0.261D-03 0.531D-02-0.116D-01 + Coeff: 0.769D-02-0.279D-02-0.767D-03 0.262D-02 0.723D-01-0.580D-01 + Coeff: -0.485D-01 0.360D-01-0.149D-01 0.196D-01 0.583D-02-0.130D-01 + Coeff: 0.163D+01-0.630D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.62D-06 MaxDP=1.25D-04 DE=-1.64D-07 OVMax= 1.58D-04 + + Cycle 389 Pass 1 IDiag 3: + E= 89.1509405365596 Delta-E= 0.000000075632 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 389 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.21D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-08 BMatP= 8.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.428D-01-0.445D-01 0.292D-02-0.444D-02 0.427D-02-0.354D-02 + Coeff-Com: 0.829D-03-0.935D-03-0.139D-02 0.154D-02 0.790D-01-0.678D-01 + Coeff-Com: -0.367D-01 0.311D-01-0.180D-01 0.195D-01 0.424D-02-0.920D-02 + Coeff-Com: 0.371D+00 0.630D+00 + Coeff: 0.428D-01-0.445D-01 0.292D-02-0.444D-02 0.427D-02-0.354D-02 + Coeff: 0.829D-03-0.935D-03-0.139D-02 0.154D-02 0.790D-01-0.678D-01 + Coeff: -0.367D-01 0.311D-01-0.180D-01 0.195D-01 0.424D-02-0.920D-02 + Coeff: 0.371D+00 0.630D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.79D-06 MaxDP=1.91D-04 DE= 7.56D-08 OVMax= 1.50D-04 + + Cycle 390 Pass 1 IDiag 3: + E= 89.1509403053014 Delta-E= -0.000000231258 Rises=F Damp=F + DIIS: error= 2.23D-05 at cycle 390 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.21D-05 + ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-08 BMatP= 8.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.695D-01-0.704D-01 0.371D-02-0.429D-02-0.161D-02 0.567D-02 + Coeff-Com: -0.532D-02-0.143D-02-0.122D-02 0.719D-02 0.811D-01-0.768D-01 + Coeff-Com: -0.306D-01 0.272D-01-0.173D-01 0.200D-01 0.396D-02-0.974D-02 + Coeff-Com: 0.248D+01-0.148D+01 + Coeff: 0.695D-01-0.704D-01 0.371D-02-0.429D-02-0.161D-02 0.567D-02 + Coeff: -0.532D-02-0.143D-02-0.122D-02 0.719D-02 0.811D-01-0.768D-01 + Coeff: -0.306D-01 0.272D-01-0.173D-01 0.200D-01 0.396D-02-0.974D-02 + Coeff: 0.248D+01-0.148D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.06D-06 MaxDP=3.31D-04 DE=-2.31D-07 OVMax= 2.82D-04 + + Cycle 391 Pass 1 IDiag 3: + E= 89.1509406771565 Delta-E= 0.000000371855 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 391 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.20D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-08 BMatP= 8.62D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.221D-01-0.253D-01 0.191D-02 0.120D-02 0.159D-02-0.692D-02 + Coeff-Com: 0.548D-02-0.360D-02-0.424D-02 0.686D-02 0.839D-01-0.768D-01 + Coeff-Com: -0.391D-01 0.375D-01-0.197D-01 0.202D-01 0.411D-02-0.942D-02 + Coeff-Com: -0.328D+00 0.133D+01 + Coeff: 0.221D-01-0.253D-01 0.191D-02 0.120D-02 0.159D-02-0.692D-02 + Coeff: 0.548D-02-0.360D-02-0.424D-02 0.686D-02 0.839D-01-0.768D-01 + Coeff: -0.391D-01 0.375D-01-0.197D-01 0.202D-01 0.411D-02-0.942D-02 + Coeff: -0.328D+00 0.133D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.49D-07 MaxDP=5.43D-05 DE= 3.72D-07 OVMax= 8.19D-05 + + Cycle 392 Pass 1 IDiag 3: + E= 89.1509405966690 Delta-E= -0.000000080488 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 392 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.20D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-08 BMatP= 8.42D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.239D-01-0.268D-01 0.209D-02 0.183D-03 0.338D-02-0.848D-02 + Coeff-Com: 0.572D-02-0.297D-02-0.398D-02 0.463D-02 0.836D-01-0.749D-01 + Coeff-Com: -0.379D-01 0.359D-01-0.195D-01 0.199D-01 0.431D-02-0.925D-02 + Coeff-Com: 0.102D+01-0.242D-01 + Coeff: 0.239D-01-0.268D-01 0.209D-02 0.183D-03 0.338D-02-0.848D-02 + Coeff: 0.572D-02-0.297D-02-0.398D-02 0.463D-02 0.836D-01-0.749D-01 + Coeff: -0.379D-01 0.359D-01-0.195D-01 0.199D-01 0.431D-02-0.925D-02 + Coeff: 0.102D+01-0.242D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.00D-06 MaxDP=1.08D-04 DE=-8.05D-08 OVMax= 9.29D-05 + + Cycle 393 Pass 1 IDiag 3: + E= 89.1509404756825 Delta-E= -0.000000120986 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 393 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.20D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-08 BMatP= 8.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.286D-01-0.318D-01 0.408D-02-0.256D-02 0.101D-02-0.260D-02 + Coeff-Com: 0.246D-02-0.204D-02-0.383D-02 0.480D-02 0.839D-01-0.803D-01 + Coeff-Com: -0.319D-01 0.342D-01-0.183D-01 0.185D-01 0.433D-02-0.885D-02 + Coeff-Com: 0.262D+01-0.162D+01 + Coeff: 0.286D-01-0.318D-01 0.408D-02-0.256D-02 0.101D-02-0.260D-02 + Coeff: 0.246D-02-0.204D-02-0.383D-02 0.480D-02 0.839D-01-0.803D-01 + Coeff: -0.319D-01 0.342D-01-0.183D-01 0.185D-01 0.433D-02-0.885D-02 + Coeff: 0.262D+01-0.162D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.47D-06 MaxDP=1.43D-04 DE=-1.21D-07 OVMax= 1.54D-04 + + Cycle 394 Pass 1 IDiag 3: + E= 89.1509405892321 Delta-E= 0.000000113550 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 394 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.20D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-08 BMatP= 8.52D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.333D-01-0.351D-01 0.212D-02-0.191D-02 0.666D-02-0.107D-01 + Coeff-Com: 0.536D-02-0.167D-02-0.360D-02 0.369D-04 0.818D-01-0.726D-01 + Coeff-Com: -0.268D-01 0.258D-01-0.167D-01 0.175D-01 0.483D-02-0.800D-02 + Coeff-Com: 0.367D+00 0.633D+00 + Coeff: 0.333D-01-0.351D-01 0.212D-02-0.191D-02 0.666D-02-0.107D-01 + Coeff: 0.536D-02-0.167D-02-0.360D-02 0.369D-04 0.818D-01-0.726D-01 + Coeff: -0.268D-01 0.258D-01-0.167D-01 0.175D-01 0.483D-02-0.800D-02 + Coeff: 0.367D+00 0.633D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.89D-06 MaxDP=1.97D-04 DE= 1.14D-07 OVMax= 1.52D-04 + + Cycle 395 Pass 1 IDiag 3: + E= 89.1509403383279 Delta-E= -0.000000250904 Rises=F Damp=F + DIIS: error= 2.22D-05 at cycle 395 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.20D-05 + ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-08 BMatP= 8.51D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.445D-01-0.451D-01-0.566D-03 0.229D-02 0.475D-02-0.126D-01 + Coeff-Com: 0.783D-02-0.420D-02-0.471D-02 0.738D-02 0.769D-01-0.724D-01 + Coeff-Com: -0.270D-01 0.245D-01-0.154D-01 0.177D-01 0.408D-02-0.785D-02 + Coeff-Com: 0.236D+01-0.136D+01 + Coeff: 0.445D-01-0.451D-01-0.566D-03 0.229D-02 0.475D-02-0.126D-01 + Coeff: 0.783D-02-0.420D-02-0.471D-02 0.738D-02 0.769D-01-0.724D-01 + Coeff: -0.270D-01 0.245D-01-0.154D-01 0.177D-01 0.408D-02-0.785D-02 + Coeff: 0.236D+01-0.136D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.00D-06 MaxDP=3.22D-04 DE=-2.51D-07 OVMax= 2.57D-04 + + Cycle 396 Pass 1 IDiag 3: + E= 89.1509407231342 Delta-E= 0.000000384806 Rises=F Damp=F + DIIS: error= 2.19D-05 at cycle 396 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.19D-05 + ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-08 BMatP= 8.69D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.306D-01-0.343D-01 0.419D-02-0.521D-04 0.232D-02-0.288D-02 + Coeff-Com: -0.263D-02-0.137D-02-0.290D-02 0.652D-02 0.852D-01-0.822D-01 + Coeff-Com: -0.318D-01 0.334D-01-0.184D-01 0.188D-01 0.387D-02-0.852D-02 + Coeff-Com: -0.384D+00 0.138D+01 + Coeff: 0.306D-01-0.343D-01 0.419D-02-0.521D-04 0.232D-02-0.288D-02 + Coeff: -0.263D-02-0.137D-02-0.290D-02 0.652D-02 0.852D-01-0.822D-01 + Coeff: -0.318D-01 0.334D-01-0.184D-01 0.188D-01 0.387D-02-0.852D-02 + Coeff: -0.384D+00 0.138D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.89D-07 MaxDP=4.75D-05 DE= 3.85D-07 OVMax= 7.02D-05 + + Cycle 397 Pass 1 IDiag 3: + E= 89.1509406654368 Delta-E= -0.000000057697 Rises=F Damp=F + DIIS: error= 2.19D-05 at cycle 397 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.19D-05 + ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-08 BMatP= 8.48D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.346D-01-0.367D-01 0.257D-02-0.138D-02 0.540D-02-0.810D-02 + Coeff-Com: 0.234D-02-0.109D-02-0.365D-02 0.196D-02 0.852D-01-0.786D-01 + Coeff-Com: -0.298D-01 0.314D-01-0.186D-01 0.183D-01 0.470D-02-0.864D-02 + Coeff-Com: 0.592D+00 0.408D+00 + Coeff: 0.346D-01-0.367D-01 0.257D-02-0.138D-02 0.540D-02-0.810D-02 + Coeff: 0.234D-02-0.109D-02-0.365D-02 0.196D-02 0.852D-01-0.786D-01 + Coeff: -0.298D-01 0.314D-01-0.186D-01 0.183D-01 0.470D-02-0.864D-02 + Coeff: 0.592D+00 0.408D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.29D-06 MaxDP=1.32D-04 DE=-5.77D-08 OVMax= 1.03D-04 + + Cycle 398 Pass 1 IDiag 3: + E= 89.1509404932694 Delta-E= -0.000000172167 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 398 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.19D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-08 BMatP= 8.49D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.605D-01-0.589D-01-0.255D-02-0.210D-02 0.578D-02-0.889D-02 + Coeff-Com: 0.622D-02-0.337D-02-0.278D-02 0.723D-02 0.877D-01-0.819D-01 + Coeff-Com: -0.418D-01 0.401D-01-0.214D-01 0.215D-01 0.533D-02-0.117D-01 + Coeff-Com: 0.322D+01-0.222D+01 + Coeff: 0.605D-01-0.589D-01-0.255D-02-0.210D-02 0.578D-02-0.889D-02 + Coeff: 0.622D-02-0.337D-02-0.278D-02 0.723D-02 0.877D-01-0.819D-01 + Coeff: -0.418D-01 0.401D-01-0.214D-01 0.215D-01 0.533D-02-0.117D-01 + Coeff: 0.322D+01-0.222D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.74D-06 MaxDP=2.87D-04 DE=-1.72D-07 OVMax= 2.22D-04 + + Cycle 399 Pass 1 IDiag 3: + E= 89.1509408516877 Delta-E= 0.000000358418 Rises=F Damp=F + DIIS: error= 2.17D-05 at cycle 399 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.17D-05 + ErrMax= 2.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-08 BMatP= 8.62D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.354D-01-0.396D-01 0.451D-02-0.174D-02 0.239D-02-0.122D-02 + Coeff-Com: -0.313D-02-0.449D-03-0.117D-02 0.564D-02 0.902D-01-0.892D-01 + Coeff-Com: -0.241D-01 0.243D-01-0.162D-01 0.189D-01 0.467D-02-0.959D-02 + Coeff-Com: -0.542D+00 0.154D+01 + Coeff: 0.354D-01-0.396D-01 0.451D-02-0.174D-02 0.239D-02-0.122D-02 + Coeff: -0.313D-02-0.449D-03-0.117D-02 0.564D-02 0.902D-01-0.892D-01 + Coeff: -0.241D-01 0.243D-01-0.162D-01 0.189D-01 0.467D-02-0.959D-02 + Coeff: -0.542D+00 0.154D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.89D-07 MaxDP=2.93D-05 DE= 3.58D-07 OVMax= 4.33D-05 + + Cycle 400 Pass 1 IDiag 3: + E= 89.1509408447373 Delta-E= -0.000000006950 Rises=F Damp=F + DIIS: error= 2.16D-05 at cycle 400 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.16D-05 + ErrMax= 2.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-08 BMatP= 8.41D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.320D-01-0.341D-01 0.236D-02-0.936D-03 0.357D-02-0.857D-02 + Coeff-Com: 0.513D-02-0.812D-03-0.230D-02-0.181D-02 0.830D-01-0.726D-01 + Coeff-Com: -0.344D-01 0.343D-01-0.198D-01 0.187D-01 0.498D-02-0.879D-02 + Coeff-Com: 0.116D+00 0.884D+00 + Coeff: 0.320D-01-0.341D-01 0.236D-02-0.936D-03 0.357D-02-0.857D-02 + Coeff: 0.513D-02-0.812D-03-0.230D-02-0.181D-02 0.830D-01-0.726D-01 + Coeff: -0.344D-01 0.343D-01-0.198D-01 0.187D-01 0.498D-02-0.879D-02 + Coeff: 0.116D+00 0.884D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.52D-06 MaxDP=1.42D-04 DE=-6.95D-09 OVMax= 1.24D-04 + + Cycle 401 Pass 1 IDiag 3: + E= 89.1509406411469 Delta-E= -0.000000203590 Rises=F Damp=F + DIIS: error= 2.18D-05 at cycle 401 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.16D-05 + ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-08 BMatP= 8.38D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.353D-01-0.353D-01-0.222D-02 0.416D-02-0.532D-02-0.325D-02 + Coeff-Com: 0.816D-02-0.436D-02 0.935D-03 0.500D-02 0.707D-01-0.602D-01 + Coeff-Com: -0.596D-01 0.518D-01-0.213D-01 0.217D-01 0.394D-02-0.113D-01 + Coeff-Com: 0.323D+01-0.223D+01 + Coeff: 0.353D-01-0.353D-01-0.222D-02 0.416D-02-0.532D-02-0.325D-02 + Coeff: 0.816D-02-0.436D-02 0.935D-03 0.500D-02 0.707D-01-0.602D-01 + Coeff: -0.596D-01 0.518D-01-0.213D-01 0.217D-01 0.394D-02-0.113D-01 + Coeff: 0.323D+01-0.223D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.48D-06 MaxDP=3.25D-04 DE=-2.04D-07 OVMax= 2.85D-04 + + Cycle 402 Pass 1 IDiag 3: + E= 89.1509411069446 Delta-E= 0.000000465798 Rises=F Damp=F + DIIS: error= 2.15D-05 at cycle 402 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.15D-05 + ErrMax= 2.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-08 BMatP= 8.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.290D-01-0.339D-01 0.398D-02 0.377D-03-0.760D-02 0.726D-02 + Coeff-Com: -0.182D-02-0.553D-03 0.181D-02 0.547D-02 0.819D-01-0.785D-01 + Coeff-Com: -0.361D-01 0.297D-01-0.149D-01 0.191D-01 0.497D-02-0.109D-01 + Coeff-Com: -0.406D+00 0.141D+01 + Coeff: 0.290D-01-0.339D-01 0.398D-02 0.377D-03-0.760D-02 0.726D-02 + Coeff: -0.182D-02-0.553D-03 0.181D-02 0.547D-02 0.819D-01-0.785D-01 + Coeff: -0.361D-01 0.297D-01-0.149D-01 0.191D-01 0.497D-02-0.109D-01 + Coeff: -0.406D+00 0.141D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.42D-07 MaxDP=8.42D-06 DE= 4.66D-07 OVMax= 1.01D-05 + + Cycle 403 Pass 1 IDiag 3: + E= 89.1509411017250 Delta-E= -0.000000005220 Rises=F Damp=F + DIIS: error= 2.14D-05 at cycle 403 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.14D-05 + ErrMax= 2.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-08 BMatP= 8.25D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.368D-01-0.394D-01 0.381D-02-0.185D-02-0.251D-03-0.563D-02 + Coeff-Com: 0.641D-02 0.184D-03-0.170D-02-0.238D-02 0.786D-01-0.664D-01 + Coeff-Com: -0.364D-01 0.334D-01-0.214D-01 0.197D-01 0.445D-02-0.799D-02 + Coeff-Com: -0.101D+00 0.110D+01 + Coeff: 0.368D-01-0.394D-01 0.381D-02-0.185D-02-0.251D-03-0.563D-02 + Coeff: 0.641D-02 0.184D-03-0.170D-02-0.238D-02 0.786D-01-0.664D-01 + Coeff: -0.364D-01 0.334D-01-0.214D-01 0.197D-01 0.445D-02-0.799D-02 + Coeff: -0.101D+00 0.110D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.55D-06 MaxDP=1.39D-04 DE=-5.22D-09 OVMax= 1.22D-04 + + Cycle 404 Pass 1 IDiag 3: + E= 89.1509408990532 Delta-E= -0.000000202672 Rises=F Damp=F + DIIS: error= 2.15D-05 at cycle 404 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.14D-05 + ErrMax= 2.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-08 BMatP= 8.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.586D-01-0.601D-01 0.168D-02 0.117D-02-0.146D-01 0.677D-02 + Coeff-Com: 0.808D-02-0.283D-02 0.202D-02 0.358D-02 0.761D-01-0.662D-01 + Coeff-Com: -0.545D-01 0.460D-01-0.231D-01 0.224D-01 0.373D-02-0.978D-02 + Coeff-Com: 0.307D+01-0.207D+01 + Coeff: 0.586D-01-0.601D-01 0.168D-02 0.117D-02-0.146D-01 0.677D-02 + Coeff: 0.808D-02-0.283D-02 0.202D-02 0.358D-02 0.761D-01-0.662D-01 + Coeff: -0.545D-01 0.460D-01-0.231D-01 0.224D-01 0.373D-02-0.978D-02 + Coeff: 0.307D+01-0.207D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.26D-06 MaxDP=2.94D-04 DE=-2.03D-07 OVMax= 2.63D-04 + + Cycle 405 Pass 1 IDiag 3: + E= 89.1509413292015 Delta-E= 0.000000430148 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 405 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-08 BMatP= 8.36D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.434D-02-0.130D-01 0.802D-02 0.159D-02-0.120D-01 0.102D-01 + Coeff-Com: -0.229D-02 0.441D-03 0.269D-02 0.515D-02 0.785D-01-0.729D-01 + Coeff-Com: -0.375D-01 0.275D-01-0.148D-01 0.197D-01 0.417D-02-0.104D-01 + Coeff-Com: -0.409D+00 0.141D+01 + Coeff: 0.434D-02-0.130D-01 0.802D-02 0.159D-02-0.120D-01 0.102D-01 + Coeff: -0.229D-02 0.441D-03 0.269D-02 0.515D-02 0.785D-01-0.729D-01 + Coeff: -0.375D-01 0.275D-01-0.148D-01 0.197D-01 0.417D-02-0.104D-01 + Coeff: -0.409D+00 0.141D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.89D-07 MaxDP=1.53D-05 DE= 4.30D-07 OVMax= 1.37D-05 + + Cycle 406 Pass 1 IDiag 1: + E= 89.1509413129306 Delta-E= -0.000000016271 Rises=F Damp=F + DIIS: error= 2.12D-05 at cycle 406 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.12D-05 + ErrMax= 2.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-08 BMatP= 8.08D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.515D-01-0.525D-01 0.273D-02-0.275D-02-0.183D-02-0.352D-02 + Coeff-Com: 0.621D-02 0.524D-03-0.113D-02-0.278D-02 0.777D-01-0.654D-01 + Coeff-Com: -0.355D-01 0.311D-01-0.207D-01 0.193D-01 0.485D-02-0.771D-02 + Coeff-Com: -0.443D-01 0.104D+01 + Coeff: 0.515D-01-0.525D-01 0.273D-02-0.275D-02-0.183D-02-0.352D-02 + Coeff: 0.621D-02 0.524D-03-0.113D-02-0.278D-02 0.777D-01-0.654D-01 + Coeff: -0.355D-01 0.311D-01-0.207D-01 0.193D-01 0.485D-02-0.771D-02 + Coeff: -0.443D-01 0.104D+01 + RMSDP=1.57D-06 MaxDP=1.38D-04 DE=-1.63D-08 OVMax= 1.37D-05 + + Cycle 407 Pass 1 IDiag 3: + E= 89.1509411110083 Delta-E= -0.000000201922 Rises=F Damp=F + DIIS: error= 2.14D-05 at cycle 407 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.12D-05 + ErrMax= 2.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-08 BMatP= 8.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.265D+00-0.243D+00-0.136D-01-0.990D-02-0.320D-01 0.235D-01 + Coeff-Com: 0.187D-01-0.253D-02-0.342D-02-0.920D-02 0.637D-01-0.411D-01 + Coeff-Com: -0.516D-01 0.524D-01-0.412D-01 0.250D-01 0.488D-02-0.554D-02 + Coeff-Com: 0.761D+01-0.661D+01 + Coeff: 0.265D+00-0.243D+00-0.136D-01-0.990D-02-0.320D-01 0.235D-01 + Coeff: 0.187D-01-0.253D-02-0.342D-02-0.920D-02 0.637D-01-0.411D-01 + Coeff: -0.516D-01 0.524D-01-0.412D-01 0.250D-01 0.488D-02-0.554D-02 + Coeff: 0.761D+01-0.661D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.02D-05 MaxDP=9.27D-04 DE=-2.02D-07 OVMax= 8.18D-04 + + Cycle 408 Pass 1 IDiag 3: + E= 89.1509424367950 Delta-E= 0.000001325787 Rises=F Damp=F + DIIS: error= 2.07D-05 at cycle 408 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.07D-05 + ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-08 BMatP= 8.18D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.161D-01 0.465D-02 0.991D-02 0.307D-02-0.986D-02 0.459D-02 + Coeff-Com: 0.268D-03 0.279D-03 0.487D-02 0.534D-02 0.892D-01-0.837D-01 + Coeff-Com: -0.413D-01 0.283D-01-0.141D-01 0.205D-01 0.364D-02-0.979D-02 + Coeff-Com: 0.597D+00 0.404D+00 + Coeff: -0.161D-01 0.465D-02 0.991D-02 0.307D-02-0.986D-02 0.459D-02 + Coeff: 0.268D-03 0.279D-03 0.487D-02 0.534D-02 0.892D-01-0.837D-01 + Coeff: -0.413D-01 0.283D-01-0.141D-01 0.205D-01 0.364D-02-0.979D-02 + Coeff: 0.597D+00 0.404D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.55D-06 MaxDP=6.88D-04 DE= 1.33D-06 OVMax= 6.05D-04 + + Cycle 409 Pass 1 IDiag 3: + E= 89.1509414609745 Delta-E= -0.000000975821 Rises=F Damp=F + DIIS: error= 2.11D-05 at cycle 409 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.07D-05 + ErrMax= 2.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-08 BMatP= 8.43D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.126D-02-0.952D-02 0.788D-02 0.119D-02-0.753D-02 0.134D-02 + Coeff-Com: 0.297D-02-0.127D-03 0.470D-02 0.506D-02 0.915D-01-0.865D-01 + Coeff-Com: -0.438D-01 0.316D-01-0.145D-01 0.198D-01 0.378D-02-0.927D-02 + Coeff-Com: 0.219D+00 0.781D+00 + Coeff: 0.126D-02-0.952D-02 0.788D-02 0.119D-02-0.753D-02 0.134D-02 + Coeff: 0.297D-02-0.127D-03 0.470D-02 0.506D-02 0.915D-01-0.865D-01 + Coeff: -0.438D-01 0.316D-01-0.145D-01 0.198D-01 0.378D-02-0.927D-02 + Coeff: 0.219D+00 0.781D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.25D-07 MaxDP=1.61D-05 DE=-9.76D-07 OVMax= 1.62D-05 + + Cycle 410 Pass 1 IDiag 3: + E= 89.1509414845905 Delta-E= 0.000000023616 Rises=F Damp=F + DIIS: error= 2.11D-05 at cycle 410 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.11D-05 + ErrMax= 2.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-08 BMatP= 8.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.473D-01-0.491D-01 0.305D-02-0.265D-02-0.216D-02-0.238D-02 + Coeff-Com: 0.544D-02 0.136D-02-0.191D-03-0.352D-02 0.743D-01-0.609D-01 + Coeff-Com: -0.376D-01 0.320D-01-0.215D-01 0.190D-01 0.467D-02-0.682D-02 + Coeff-Com: -0.281D+00 0.128D+01 + Coeff: 0.473D-01-0.491D-01 0.305D-02-0.265D-02-0.216D-02-0.238D-02 + Coeff: 0.544D-02 0.136D-02-0.191D-03-0.352D-02 0.743D-01-0.609D-01 + Coeff: -0.376D-01 0.320D-01-0.215D-01 0.190D-01 0.467D-02-0.682D-02 + Coeff: -0.281D+00 0.128D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.54D-06 MaxDP=1.33D-04 DE= 2.36D-08 OVMax= 1.15D-04 + + Cycle 411 Pass 1 IDiag 3: + E= 89.1509412913792 Delta-E= -0.000000193211 Rises=F Damp=F + DIIS: error= 2.12D-05 at cycle 411 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.11D-05 + ErrMax= 2.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-08 BMatP= 7.92D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.869D-01-0.855D-01 0.668D-03-0.203D-02-0.146D-01 0.651D-02 + Coeff-Com: 0.101D-01-0.132D-02 0.333D-02 0.891D-03 0.817D-01-0.736D-01 + Coeff-Com: -0.476D-01 0.388D-01-0.227D-01 0.216D-01 0.372D-02-0.714D-02 + Coeff-Com: 0.314D+01-0.214D+01 + Coeff: 0.869D-01-0.855D-01 0.668D-03-0.203D-02-0.146D-01 0.651D-02 + Coeff: 0.101D-01-0.132D-02 0.333D-02 0.891D-03 0.817D-01-0.736D-01 + Coeff: -0.476D-01 0.388D-01-0.227D-01 0.216D-01 0.372D-02-0.714D-02 + Coeff: 0.314D+01-0.214D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.21D-06 MaxDP=2.86D-04 DE=-1.93D-07 OVMax= 2.51D-04 + + Cycle 412 Pass 1 IDiag 3: + E= 89.1509417057159 Delta-E= 0.000000414337 Rises=F Damp=F + DIIS: error= 2.10D-05 at cycle 412 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.10D-05 + ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-08 BMatP= 8.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.175D-01 0.561D-02 0.111D-01 0.175D-02-0.123D-01 0.887D-02 + Coeff-Com: -0.112D-02 0.164D-02 0.526D-02 0.262D-02 0.806D-01-0.732D-01 + Coeff-Com: -0.433D-01 0.329D-01-0.185D-01 0.206D-01 0.288D-02-0.794D-02 + Coeff-Com: -0.430D+00 0.143D+01 + Coeff: -0.175D-01 0.561D-02 0.111D-01 0.175D-02-0.123D-01 0.887D-02 + Coeff: -0.112D-02 0.164D-02 0.526D-02 0.262D-02 0.806D-01-0.732D-01 + Coeff: -0.433D-01 0.329D-01-0.185D-01 0.206D-01 0.288D-02-0.794D-02 + Coeff: -0.430D+00 0.143D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.58D-07 MaxDP=1.25D-05 DE= 4.14D-07 OVMax= 1.06D-05 + + Cycle 413 Pass 1 IDiag 3: + E= 89.1509416908857 Delta-E= -0.000000014830 Rises=F Damp=F + DIIS: error= 2.09D-05 at cycle 413 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.09D-05 + ErrMax= 2.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-08 BMatP= 7.83D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.545D-01-0.550D-01 0.206D-02-0.259D-02-0.312D-02-0.296D-02 + Coeff-Com: 0.716D-02 0.114D-02 0.475D-03-0.290D-02 0.727D-01-0.607D-01 + Coeff-Com: -0.376D-01 0.311D-01-0.208D-01 0.187D-01 0.494D-02-0.661D-02 + Coeff-Com: -0.969D-01 0.110D+01 + Coeff: 0.545D-01-0.550D-01 0.206D-02-0.259D-02-0.312D-02-0.296D-02 + Coeff: 0.716D-02 0.114D-02 0.475D-03-0.290D-02 0.727D-01-0.607D-01 + Coeff: -0.376D-01 0.311D-01-0.208D-01 0.187D-01 0.494D-02-0.661D-02 + Coeff: -0.969D-01 0.110D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.61D-06 MaxDP=1.38D-04 DE=-1.48D-08 OVMax= 1.19D-04 + + Cycle 414 Pass 1 IDiag 3: + E= 89.1509414901157 Delta-E= -0.000000200770 Rises=F Damp=F + DIIS: error= 2.10D-05 at cycle 414 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.09D-05 + ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-08 BMatP= 7.79D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.108D+00-0.103D+00-0.265D-02-0.268D-02-0.164D-01 0.805D-02 + Coeff-Com: 0.110D-01-0.851D-03 0.350D-02 0.357D-03 0.742D-01-0.664D-01 + Coeff-Com: -0.416D-01 0.314D-01-0.207D-01 0.205D-01 0.469D-02-0.705D-02 + Coeff-Com: 0.299D+01-0.199D+01 + Coeff: 0.108D+00-0.103D+00-0.265D-02-0.268D-02-0.164D-01 0.805D-02 + Coeff: 0.110D-01-0.851D-03 0.350D-02 0.357D-03 0.742D-01-0.664D-01 + Coeff: -0.416D-01 0.314D-01-0.207D-01 0.205D-01 0.469D-02-0.705D-02 + Coeff: 0.299D+01-0.199D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.17D-06 MaxDP=2.80D-04 DE=-2.01D-07 OVMax= 2.46D-04 + + Cycle 415 Pass 1 IDiag 3: + E= 89.1509418948826 Delta-E= 0.000000404767 Rises=F Damp=F + DIIS: error= 2.08D-05 at cycle 415 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.08D-05 + ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-08 BMatP= 7.94D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.138D-01 0.229D-02 0.107D-01 0.115D-02-0.130D-01 0.957D-02 + Coeff-Com: -0.103D-03 0.236D-02 0.530D-02 0.177D-02 0.790D-01-0.718D-01 + Coeff-Com: -0.437D-01 0.335D-01-0.197D-01 0.213D-01 0.280D-02-0.731D-02 + Coeff-Com: -0.440D+00 0.144D+01 + Coeff: -0.138D-01 0.229D-02 0.107D-01 0.115D-02-0.130D-01 0.957D-02 + Coeff: -0.103D-03 0.236D-02 0.530D-02 0.177D-02 0.790D-01-0.718D-01 + Coeff: -0.437D-01 0.335D-01-0.197D-01 0.213D-01 0.280D-02-0.731D-02 + Coeff: -0.440D+00 0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.61D-07 MaxDP=1.22D-05 DE= 4.05D-07 OVMax= 1.19D-05 + + Cycle 416 Pass 1 IDiag 3: + E= 89.1509418794349 Delta-E= -0.000000015448 Rises=F Damp=F + DIIS: error= 2.08D-05 at cycle 416 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.08D-05 + ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-08 BMatP= 7.71D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.525D-01-0.535D-01 0.266D-02-0.248D-02-0.398D-02-0.221D-02 + Coeff-Com: 0.680D-02 0.153D-02 0.113D-02-0.361D-02 0.722D-01-0.596D-01 + Coeff-Com: -0.380D-01 0.307D-01-0.206D-01 0.184D-01 0.485D-02-0.614D-02 + Coeff-Com: -0.112D+00 0.111D+01 + Coeff: 0.525D-01-0.535D-01 0.266D-02-0.248D-02-0.398D-02-0.221D-02 + Coeff: 0.680D-02 0.153D-02 0.113D-02-0.361D-02 0.722D-01-0.596D-01 + Coeff: -0.380D-01 0.307D-01-0.206D-01 0.184D-01 0.485D-02-0.614D-02 + Coeff: -0.112D+00 0.111D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.62D-06 MaxDP=1.38D-04 DE=-1.54D-08 OVMax= 1.18D-04 + + Cycle 417 Pass 1 IDiag 3: + E= 89.1509416794643 Delta-E= -0.000000199971 Rises=F Damp=F + DIIS: error= 2.09D-05 at cycle 417 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.08D-05 + ErrMax= 2.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-08 BMatP= 7.67D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.891D-01-0.873D-01 0.777D-03-0.250D-02-0.170D-01 0.887D-02 + Coeff-Com: 0.919D-02-0.442D-04 0.451D-02-0.109D-02 0.767D-01-0.683D-01 + Coeff-Com: -0.405D-01 0.300D-01-0.202D-01 0.199D-01 0.480D-02-0.639D-02 + Coeff-Com: 0.284D+01-0.184D+01 + Coeff: 0.891D-01-0.873D-01 0.777D-03-0.250D-02-0.170D-01 0.887D-02 + Coeff: 0.919D-02-0.442D-04 0.451D-02-0.109D-02 0.767D-01-0.683D-01 + Coeff: -0.405D-01 0.300D-01-0.202D-01 0.199D-01 0.480D-02-0.639D-02 + Coeff: 0.284D+01-0.184D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.96D-06 MaxDP=2.58D-04 DE=-2.00D-07 OVMax= 2.26D-04 + + Cycle 418 Pass 1 IDiag 3: + E= 89.1509420521897 Delta-E= 0.000000372725 Rises=F Damp=F + DIIS: error= 2.07D-05 at cycle 418 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.07D-05 + ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-08 BMatP= 7.81D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.110D-02-0.107D-01 0.934D-02 0.114D-03-0.133D-01 0.987D-02 + Coeff-Com: 0.626D-03 0.271D-02 0.516D-02 0.761D-03 0.760D-01-0.688D-01 + Coeff-Com: -0.387D-01 0.273D-01-0.173D-01 0.197D-01 0.343D-02-0.690D-02 + Coeff-Com: -0.490D+00 0.149D+01 + Coeff: 0.110D-02-0.107D-01 0.934D-02 0.114D-03-0.133D-01 0.987D-02 + Coeff: 0.626D-03 0.271D-02 0.516D-02 0.761D-03 0.760D-01-0.688D-01 + Coeff: -0.387D-01 0.273D-01-0.173D-01 0.197D-01 0.343D-02-0.690D-02 + Coeff: -0.490D+00 0.149D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.34D-07 MaxDP=8.13D-06 DE= 3.73D-07 OVMax= 1.22D-05 + + Cycle 419 Pass 1 IDiag 3: + E= 89.1509420417669 Delta-E= -0.000000010423 Rises=F Damp=F + DIIS: error= 2.06D-05 at cycle 419 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.06D-05 + ErrMax= 2.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-08 BMatP= 7.60D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.491D-01-0.504D-01 0.248D-02-0.198D-02-0.450D-02-0.226D-02 + Coeff-Com: 0.758D-02 0.139D-02 0.165D-02-0.418D-02 0.698D-01-0.567D-01 + Coeff-Com: -0.414D-01 0.350D-01-0.224D-01 0.186D-01 0.454D-02-0.555D-02 + Coeff-Com: -0.171D+00 0.117D+01 + Coeff: 0.491D-01-0.504D-01 0.248D-02-0.198D-02-0.450D-02-0.226D-02 + Coeff: 0.758D-02 0.139D-02 0.165D-02-0.418D-02 0.698D-01-0.567D-01 + Coeff: -0.414D-01 0.350D-01-0.224D-01 0.186D-01 0.454D-02-0.555D-02 + Coeff: -0.171D+00 0.117D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.64D-06 MaxDP=1.37D-04 DE=-1.04D-08 OVMax= 1.21D-04 + + Cycle 420 Pass 1 IDiag 3: + E= 89.1509418422629 Delta-E= -0.000000199504 Rises=F Damp=F + DIIS: error= 2.07D-05 at cycle 420 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.06D-05 + ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-08 BMatP= 7.57D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.817D-01-0.803D-01 0.968D-04-0.144D-02-0.169D-01 0.809D-02 + Coeff-Com: 0.104D-01-0.203D-03 0.468D-02-0.208D-02 0.744D-01-0.648D-01 + Coeff-Com: -0.444D-01 0.349D-01-0.221D-01 0.200D-01 0.426D-02-0.555D-02 + Coeff-Com: 0.273D+01-0.173D+01 + Coeff: 0.817D-01-0.803D-01 0.968D-04-0.144D-02-0.169D-01 0.809D-02 + Coeff: 0.104D-01-0.203D-03 0.468D-02-0.208D-02 0.744D-01-0.648D-01 + Coeff: -0.444D-01 0.349D-01-0.221D-01 0.200D-01 0.426D-02-0.555D-02 + Coeff: 0.273D+01-0.173D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=2.42D-04 DE=-2.00D-07 OVMax= 2.11D-04 + + Cycle 421 Pass 1 IDiag 3: + E= 89.1509421917726 Delta-E= 0.000000349510 Rises=F Damp=F + DIIS: error= 2.06D-05 at cycle 421 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.06D-05 + ErrMax= 2.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-08 BMatP= 7.71D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.507D-02-0.142D-01 0.900D-02-0.703D-04-0.126D-01 0.926D-02 + Coeff-Com: 0.498D-03 0.305D-02 0.537D-02-0.166D-03 0.764D-01-0.692D-01 + Coeff-Com: -0.406D-01 0.306D-01-0.184D-01 0.193D-01 0.316D-02-0.599D-02 + Coeff-Com: -0.534D+00 0.153D+01 + Coeff: 0.507D-02-0.142D-01 0.900D-02-0.703D-04-0.126D-01 0.926D-02 + Coeff: 0.498D-03 0.305D-02 0.537D-02-0.166D-03 0.764D-01-0.692D-01 + Coeff: -0.406D-01 0.306D-01-0.184D-01 0.193D-01 0.316D-02-0.599D-02 + Coeff: -0.534D+00 0.153D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.13D-07 MaxDP=5.77D-06 DE= 3.50D-07 OVMax= 1.21D-05 + + Cycle 422 Pass 1 IDiag 3: + E= 89.1509421846595 Delta-E= -0.000000007113 Rises=F Damp=F + DIIS: error= 2.05D-05 at cycle 422 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.05D-05 + ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-08 BMatP= 7.51D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.497D-01-0.508D-01 0.213D-02-0.222D-02-0.445D-02-0.221D-02 + Coeff-Com: 0.802D-02 0.134D-02 0.199D-02-0.477D-02 0.685D-01-0.552D-01 + Coeff-Com: -0.412D-01 0.348D-01-0.223D-01 0.182D-01 0.461D-02-0.521D-02 + Coeff-Com: -0.255D+00 0.125D+01 + Coeff: 0.497D-01-0.508D-01 0.213D-02-0.222D-02-0.445D-02-0.221D-02 + Coeff: 0.802D-02 0.134D-02 0.199D-02-0.477D-02 0.685D-01-0.552D-01 + Coeff: -0.412D-01 0.348D-01-0.223D-01 0.182D-01 0.461D-02-0.521D-02 + Coeff: -0.255D+00 0.125D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.65D-06 MaxDP=1.37D-04 DE=-7.11D-09 OVMax= 1.25D-04 + + Cycle 423 Pass 1 IDiag 3: + E= 89.1509419857584 Delta-E= -0.000000198901 Rises=F Damp=F + DIIS: error= 2.06D-05 at cycle 423 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.05D-05 + ErrMax= 2.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-08 BMatP= 7.49D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.736D-01-0.735D-01 0.115D-02-0.155D-02-0.161D-01 0.784D-02 + Coeff-Com: 0.949D-02 0.162D-03 0.549D-02-0.328D-02 0.765D-01-0.669D-01 + Coeff-Com: -0.427D-01 0.328D-01-0.208D-01 0.193D-01 0.421D-02-0.514D-02 + Coeff-Com: 0.263D+01-0.163D+01 + Coeff: 0.736D-01-0.735D-01 0.115D-02-0.155D-02-0.161D-01 0.784D-02 + Coeff: 0.949D-02 0.162D-03 0.549D-02-0.328D-02 0.765D-01-0.669D-01 + Coeff: -0.427D-01 0.328D-01-0.208D-01 0.193D-01 0.421D-02-0.514D-02 + Coeff: 0.263D+01-0.163D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.66D-06 MaxDP=2.28D-04 DE=-1.99D-07 OVMax= 1.97D-04 + + Cycle 424 Pass 1 IDiag 3: + E= 89.1509423137932 Delta-E= 0.000000328035 Rises=F Damp=F + DIIS: error= 2.04D-05 at cycle 424 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.04D-05 + ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-08 BMatP= 7.62D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.101D-01-0.183D-01 0.782D-02-0.895D-03-0.125D-01 0.955D-02 + Coeff-Com: 0.171D-02 0.274D-02 0.619D-02-0.223D-02 0.729D-01-0.636D-01 + Coeff-Com: -0.430D-01 0.332D-01-0.201D-01 0.197D-01 0.274D-02-0.531D-02 + Coeff-Com: -0.570D+00 0.157D+01 + Coeff: 0.101D-01-0.183D-01 0.782D-02-0.895D-03-0.125D-01 0.955D-02 + Coeff: 0.171D-02 0.274D-02 0.619D-02-0.223D-02 0.729D-01-0.636D-01 + Coeff: -0.430D-01 0.332D-01-0.201D-01 0.197D-01 0.274D-02-0.531D-02 + Coeff: -0.570D+00 0.157D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.07D-07 MaxDP=5.86D-06 DE= 3.28D-07 OVMax= 1.23D-05 + + Cycle 425 Pass 1 IDiag 3: + E= 89.1509423067082 Delta-E= -0.000000007085 Rises=F Damp=F + DIIS: error= 2.04D-05 at cycle 425 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.04D-05 + ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-08 BMatP= 7.44D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.467D-01-0.484D-01 0.246D-02-0.200D-02-0.500D-02-0.162D-02 + Coeff-Com: 0.783D-02 0.152D-02 0.230D-02-0.492D-02 0.683D-01-0.553D-01 + Coeff-Com: -0.398D-01 0.330D-01-0.216D-01 0.178D-01 0.466D-02-0.494D-02 + Coeff-Com: -0.277D+00 0.128D+01 + Coeff: 0.467D-01-0.484D-01 0.246D-02-0.200D-02-0.500D-02-0.162D-02 + Coeff: 0.783D-02 0.152D-02 0.230D-02-0.492D-02 0.683D-01-0.553D-01 + Coeff: -0.398D-01 0.330D-01-0.216D-01 0.178D-01 0.466D-02-0.494D-02 + Coeff: -0.277D+00 0.128D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.66D-06 MaxDP=1.37D-04 DE=-7.08D-09 OVMax= 1.27D-04 + + Cycle 426 Pass 1 IDiag 3: + E= 89.1509421081646 Delta-E= -0.000000198544 Rises=F Damp=F + DIIS: error= 2.04D-05 at cycle 426 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.04D-05 + ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-08 BMatP= 7.42D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.689D-01-0.694D-01 0.123D-02-0.174D-02-0.159D-01 0.864D-02 + Coeff-Com: 0.896D-02 0.723D-03 0.552D-02-0.389D-02 0.735D-01-0.643D-01 + Coeff-Com: -0.394D-01 0.295D-01-0.196D-01 0.184D-01 0.433D-02-0.469D-02 + Coeff-Com: 0.256D+01-0.156D+01 + Coeff: 0.689D-01-0.694D-01 0.123D-02-0.174D-02-0.159D-01 0.864D-02 + Coeff: 0.896D-02 0.723D-03 0.552D-02-0.389D-02 0.735D-01-0.643D-01 + Coeff: -0.394D-01 0.295D-01-0.196D-01 0.184D-01 0.433D-02-0.469D-02 + Coeff: 0.256D+01-0.156D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.56D-06 MaxDP=2.17D-04 DE=-1.99D-07 OVMax= 1.87D-04 + + Cycle 427 Pass 1 IDiag 3: + E= 89.1509424210035 Delta-E= 0.000000312839 Rises=F Damp=F + DIIS: error= 2.03D-05 at cycle 427 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.03D-05 + ErrMax= 2.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-08 BMatP= 7.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D-01-0.182D-01 0.817D-02-0.112D-02-0.118D-01 0.853D-02 + Coeff-Com: 0.195D-02 0.271D-02 0.644D-02-0.256D-02 0.753D-01-0.664D-01 + Coeff-Com: -0.432D-01 0.340D-01-0.200D-01 0.192D-01 0.263D-02-0.477D-02 + Coeff-Com: -0.600D+00 0.160D+01 + Coeff: 0.100D-01-0.182D-01 0.817D-02-0.112D-02-0.118D-01 0.853D-02 + Coeff: 0.195D-02 0.271D-02 0.644D-02-0.256D-02 0.753D-01-0.664D-01 + Coeff: -0.432D-01 0.340D-01-0.200D-01 0.192D-01 0.263D-02-0.477D-02 + Coeff: -0.600D+00 0.160D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.06D-07 MaxDP=6.01D-06 DE= 3.13D-07 OVMax= 1.24D-05 + + Cycle 428 Pass 1 IDiag 3: + E= 89.1509424141814 Delta-E= -0.000000006822 Rises=F Damp=F + DIIS: error= 2.02D-05 at cycle 428 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.02D-05 + ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-08 BMatP= 7.38D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.490D-01-0.502D-01 0.209D-02-0.247D-02-0.493D-02-0.148D-02 + Coeff-Com: 0.816D-02 0.168D-02 0.237D-02-0.536D-02 0.658D-01-0.528D-01 + Coeff-Com: -0.398D-01 0.334D-01-0.220D-01 0.177D-01 0.464D-02-0.465D-02 + Coeff-Com: -0.372D+00 0.137D+01 + Coeff: 0.490D-01-0.502D-01 0.209D-02-0.247D-02-0.493D-02-0.148D-02 + Coeff: 0.816D-02 0.168D-02 0.237D-02-0.536D-02 0.658D-01-0.528D-01 + Coeff: -0.398D-01 0.334D-01-0.220D-01 0.177D-01 0.464D-02-0.465D-02 + Coeff: -0.372D+00 0.137D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.68D-06 MaxDP=1.37D-04 DE=-6.82D-09 OVMax= 1.31D-04 + + Cycle 429 Pass 1 IDiag 3: + E= 89.1509422153767 Delta-E= -0.000000198805 Rises=F Damp=F + DIIS: error= 2.03D-05 at cycle 429 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.02D-05 + ErrMax= 2.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-08 BMatP= 7.36D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.645D-01-0.653D-01 0.176D-02-0.251D-02-0.150D-01 0.819D-02 + Coeff-Com: 0.898D-02 0.101D-02 0.557D-02-0.442D-02 0.729D-01-0.636D-01 + Coeff-Com: -0.398D-01 0.307D-01-0.200D-01 0.178D-01 0.456D-02-0.433D-02 + Coeff-Com: 0.244D+01-0.144D+01 + Coeff: 0.645D-01-0.653D-01 0.176D-02-0.251D-02-0.150D-01 0.819D-02 + Coeff: 0.898D-02 0.101D-02 0.557D-02-0.442D-02 0.729D-01-0.636D-01 + Coeff: -0.398D-01 0.307D-01-0.200D-01 0.178D-01 0.456D-02-0.433D-02 + Coeff: 0.244D+01-0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.39D-06 MaxDP=2.01D-04 DE=-1.99D-07 OVMax= 1.72D-04 + + Cycle 430 Pass 1 IDiag 3: + E= 89.1509425048353 Delta-E= 0.000000289459 Rises=F Damp=F + DIIS: error= 2.02D-05 at cycle 430 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.02D-05 + ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-08 BMatP= 7.48D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D-01-0.205D-01 0.735D-02-0.186D-02-0.122D-01 0.920D-02 + Coeff-Com: 0.301D-02 0.270D-02 0.628D-02-0.349D-02 0.687D-01-0.588D-01 + Coeff-Com: -0.456D-01 0.377D-01-0.226D-01 0.196D-01 0.288D-02-0.457D-02 + Coeff-Com: -0.660D+00 0.166D+01 + Coeff: 0.131D-01-0.205D-01 0.735D-02-0.186D-02-0.122D-01 0.920D-02 + Coeff: 0.301D-02 0.270D-02 0.628D-02-0.349D-02 0.687D-01-0.588D-01 + Coeff: -0.456D-01 0.377D-01-0.226D-01 0.196D-01 0.288D-02-0.457D-02 + Coeff: -0.660D+00 0.166D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.29D-08 MaxDP=4.93D-06 DE= 2.89D-07 OVMax= 1.03D-05 + + Cycle 431 Pass 1 IDiag 3: + E= 89.1509425011618 Delta-E= -0.000000003673 Rises=F Damp=F + DIIS: error= 2.01D-05 at cycle 431 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.01D-05 + ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-08 BMatP= 7.33D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.457D-01-0.473D-01 0.228D-02-0.236D-02-0.493D-02-0.140D-02 + Coeff-Com: 0.814D-02 0.156D-02 0.256D-02-0.546D-02 0.679D-01-0.550D-01 + Coeff-Com: -0.384D-01 0.315D-01-0.210D-01 0.170D-01 0.472D-02-0.443D-02 + Coeff-Com: -0.480D+00 0.148D+01 + Coeff: 0.457D-01-0.473D-01 0.228D-02-0.236D-02-0.493D-02-0.140D-02 + Coeff: 0.814D-02 0.156D-02 0.256D-02-0.546D-02 0.679D-01-0.550D-01 + Coeff: -0.384D-01 0.315D-01-0.210D-01 0.170D-01 0.472D-02-0.443D-02 + Coeff: -0.480D+00 0.148D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.68D-06 MaxDP=1.36D-04 DE=-3.67D-09 OVMax= 1.31D-04 + + Cycle 432 Pass 1 IDiag 3: + E= 89.1509423035677 Delta-E= -0.000000197594 Rises=F Damp=F + DIIS: error= 2.02D-05 at cycle 432 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.01D-05 + ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-08 BMatP= 7.31D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.545D-01-0.567D-01 0.266D-02-0.174D-02-0.151D-01 0.847D-02 + Coeff-Com: 0.826D-02 0.109D-02 0.567D-02-0.461D-02 0.727D-01-0.636D-01 + Coeff-Com: -0.374D-01 0.283D-01-0.190D-01 0.170D-01 0.488D-02-0.427D-02 + Coeff-Com: 0.239D+01-0.140D+01 + Coeff: 0.545D-01-0.567D-01 0.266D-02-0.174D-02-0.151D-01 0.847D-02 + Coeff: 0.826D-02 0.109D-02 0.567D-02-0.461D-02 0.727D-01-0.636D-01 + Coeff: -0.374D-01 0.283D-01-0.190D-01 0.170D-01 0.488D-02-0.427D-02 + Coeff: 0.239D+01-0.140D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.31D-06 MaxDP=1.92D-04 DE=-1.98D-07 OVMax= 1.65D-04 + + Cycle 433 Pass 1 IDiag 3: + E= 89.1509425815048 Delta-E= 0.000000277937 Rises=F Damp=F + DIIS: error= 2.01D-05 at cycle 433 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.01D-05 + ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-08 BMatP= 7.43D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.163D-01-0.234D-01 0.688D-02-0.221D-02-0.118D-01 0.881D-02 + Coeff-Com: 0.353D-02 0.276D-02 0.628D-02-0.383D-02 0.737D-01-0.637D-01 + Coeff-Com: -0.459D-01 0.384D-01-0.227D-01 0.193D-01 0.277D-02-0.412D-02 + Coeff-Com: -0.686D+00 0.168D+01 + Coeff: 0.163D-01-0.234D-01 0.688D-02-0.221D-02-0.118D-01 0.881D-02 + Coeff: 0.353D-02 0.276D-02 0.628D-02-0.383D-02 0.737D-01-0.637D-01 + Coeff: -0.459D-01 0.384D-01-0.227D-01 0.193D-01 0.277D-02-0.412D-02 + Coeff: -0.686D+00 0.168D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.61D-08 MaxDP=5.32D-06 DE= 2.78D-07 OVMax= 1.09D-05 + + Cycle 434 Pass 1 IDiag 3: + E= 89.1509425770273 Delta-E= -0.000000004477 Rises=F Damp=F + DIIS: error= 2.01D-05 at cycle 434 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.01D-05 + ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-08 BMatP= 7.28D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.454D-01-0.470D-01 0.239D-02-0.225D-02-0.494D-02-0.155D-02 + Coeff-Com: 0.812D-02 0.164D-02 0.272D-02-0.579D-02 0.642D-01-0.513D-01 + Coeff-Com: -0.381D-01 0.310D-01-0.208D-01 0.169D-01 0.475D-02-0.433D-02 + Coeff-Com: -0.584D+00 0.158D+01 + Coeff: 0.454D-01-0.470D-01 0.239D-02-0.225D-02-0.494D-02-0.155D-02 + Coeff: 0.812D-02 0.164D-02 0.272D-02-0.579D-02 0.642D-01-0.513D-01 + Coeff: -0.381D-01 0.310D-01-0.208D-01 0.169D-01 0.475D-02-0.433D-02 + Coeff: -0.584D+00 0.158D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.69D-06 MaxDP=1.36D-04 DE=-4.48D-09 OVMax= 1.34D-04 + + Cycle 435 Pass 1 IDiag 3: + E= 89.1509423789230 Delta-E= -0.000000198104 Rises=F Damp=F + DIIS: error= 2.01D-05 at cycle 435 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.01D-05 + ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-08 BMatP= 7.27D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.551D-01-0.571D-01 0.226D-02-0.216D-02-0.136D-01 0.723D-02 + Coeff-Com: 0.836D-02 0.140D-02 0.571D-02-0.502D-02 0.721D-01-0.632D-01 + Coeff-Com: -0.351D-01 0.258D-01-0.182D-01 0.166D-01 0.503D-02-0.416D-02 + Coeff-Com: 0.232D+01-0.132D+01 + Coeff: 0.551D-01-0.571D-01 0.226D-02-0.216D-02-0.136D-01 0.723D-02 + Coeff: 0.836D-02 0.140D-02 0.571D-02-0.502D-02 0.721D-01-0.632D-01 + Coeff: -0.351D-01 0.258D-01-0.182D-01 0.166D-01 0.503D-02-0.416D-02 + Coeff: 0.232D+01-0.132D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.21D-06 MaxDP=1.83D-04 DE=-1.98D-07 OVMax= 1.56D-04 + + Cycle 436 Pass 1 IDiag 1: + E= 89.1509426436887 Delta-E= 0.000000264766 Rises=F Damp=F + DIIS: error= 2.00D-05 at cycle 436 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.00D-05 + ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-08 BMatP= 7.39D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.185D-01-0.249D-01 0.646D-02-0.213D-02-0.112D-01 0.766D-02 + Coeff-Com: 0.393D-02 0.262D-02 0.619D-02-0.417D-02 0.689D-01-0.592D-01 + Coeff-Com: -0.428D-01 0.353D-01-0.216D-01 0.184D-01 0.347D-02-0.425D-02 + Coeff-Com: -0.727D+00 0.173D+01 + Coeff: 0.185D-01-0.249D-01 0.646D-02-0.213D-02-0.112D-01 0.766D-02 + Coeff: 0.393D-02 0.262D-02 0.619D-02-0.417D-02 0.689D-01-0.592D-01 + Coeff: -0.428D-01 0.353D-01-0.216D-01 0.184D-01 0.347D-02-0.425D-02 + Coeff: -0.727D+00 0.173D+01 + RMSDP=6.62D-08 MaxDP=3.74D-06 DE= 2.65D-07 OVMax= 1.56D-04 + + Cycle 437 Pass 1 IDiag 3: + E= 89.1509426413095 Delta-E= -0.000000002379 Rises=F Damp=F + DIIS: error= 2.00D-05 at cycle 437 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.00D-05 + ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-08 BMatP= 7.25D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.409D-01-0.431D-01 0.269D-02-0.309D-02-0.508D-02-0.147D-03 + Coeff-Com: 0.787D-02 0.174D-02 0.244D-02-0.624D-02 0.676D-01-0.537D-01 + Coeff-Com: -0.405D-01 0.351D-01-0.232D-01 0.178D-01 0.403D-02-0.391D-02 + Coeff-Com: -0.623D+00 0.162D+01 + Coeff: 0.409D-01-0.431D-01 0.269D-02-0.309D-02-0.508D-02-0.147D-03 + Coeff: 0.787D-02 0.174D-02 0.244D-02-0.624D-02 0.676D-01-0.537D-01 + Coeff: -0.405D-01 0.351D-01-0.232D-01 0.178D-01 0.403D-02-0.391D-02 + Coeff: -0.623D+00 0.162D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.68D-06 MaxDP=1.35D-04 DE=-2.38D-09 OVMax= 1.31D-04 + + Cycle 438 Pass 1 IDiag 3: + E= 89.1509424445840 Delta-E= -0.000000196726 Rises=F Damp=F + DIIS: error= 2.01D-05 at cycle 438 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.00D-05 + ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-08 BMatP= 7.24D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.448D-01-0.480D-01 0.367D-02-0.269D-02-0.134D-01 0.828D-02 + Coeff-Com: 0.718D-02 0.163D-02 0.576D-02-0.564D-02 0.718D-01-0.622D-01 + Coeff-Com: -0.411D-01 0.352D-01-0.228D-01 0.183D-01 0.401D-02-0.376D-02 + Coeff-Com: 0.226D+01-0.126D+01 + Coeff: 0.448D-01-0.480D-01 0.367D-02-0.269D-02-0.134D-01 0.828D-02 + Coeff: 0.718D-02 0.163D-02 0.576D-02-0.564D-02 0.718D-01-0.622D-01 + Coeff: -0.411D-01 0.352D-01-0.228D-01 0.183D-01 0.401D-02-0.376D-02 + Coeff: 0.226D+01-0.126D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.10D-06 MaxDP=1.72D-04 DE=-1.97D-07 OVMax= 1.50D-04 + + Cycle 439 Pass 1 IDiag 3: + E= 89.1509426944885 Delta-E= 0.000000249905 Rises=F Damp=F + DIIS: error= 2.00D-05 at cycle 439 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.00D-05 + ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-08 BMatP= 7.35D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.228D-01-0.284D-01 0.529D-02-0.291D-02-0.104D-01 0.722D-02 + Coeff-Com: 0.493D-02 0.274D-02 0.569D-02-0.492D-02 0.707D-01-0.605D-01 + Coeff-Com: -0.443D-01 0.387D-01-0.238D-01 0.191D-01 0.299D-02-0.384D-02 + Coeff-Com: -0.777D+00 0.178D+01 + Coeff: 0.228D-01-0.284D-01 0.529D-02-0.291D-02-0.104D-01 0.722D-02 + Coeff: 0.493D-02 0.274D-02 0.569D-02-0.492D-02 0.707D-01-0.605D-01 + Coeff: -0.443D-01 0.387D-01-0.238D-01 0.191D-01 0.299D-02-0.384D-02 + Coeff: -0.777D+00 0.178D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.56D-08 MaxDP=4.43D-06 DE= 2.50D-07 OVMax= 8.26D-06 + + Cycle 440 Pass 1 IDiag 3: + E= 89.1509426937637 Delta-E= -0.000000000725 Rises=F Damp=F + DIIS: error= 1.99D-05 at cycle 440 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.99D-05 + ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-08 BMatP= 7.22D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.398D-01-0.423D-01 0.343D-02-0.210D-02-0.499D-02-0.182D-02 + Coeff-Com: 0.832D-02 0.135D-02 0.269D-02-0.643D-02 0.634D-01-0.495D-01 + Coeff-Com: -0.388D-01 0.319D-01-0.212D-01 0.167D-01 0.467D-02-0.397D-02 + Coeff-Com: -0.129D+01 0.229D+01 + Coeff: 0.398D-01-0.423D-01 0.343D-02-0.210D-02-0.499D-02-0.182D-02 + Coeff: 0.832D-02 0.135D-02 0.269D-02-0.643D-02 0.634D-01-0.495D-01 + Coeff: -0.388D-01 0.319D-01-0.212D-01 0.167D-01 0.467D-02-0.397D-02 + Coeff: -0.129D+01 0.229D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.69D-06 MaxDP=1.34D-04 DE=-7.25D-10 OVMax= 1.40D-04 + + Cycle 441 Pass 1 IDiag 3: + E= 89.1509424981232 Delta-E= -0.000000195640 Rises=F Damp=F + DIIS: error= 2.00D-05 at cycle 441 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.99D-05 + ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-08 BMatP= 7.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.434D-01-0.466D-01 0.345D-02-0.224D-02-0.122D-01 0.565D-02 + Coeff-Com: 0.879D-02 0.118D-02 0.553D-02-0.604D-02 0.706D-01-0.602D-01 + Coeff-Com: -0.388D-01 0.312D-01-0.207D-01 0.172D-01 0.468D-02-0.378D-02 + Coeff-Com: 0.218D+01-0.118D+01 + Coeff: 0.434D-01-0.466D-01 0.345D-02-0.224D-02-0.122D-01 0.565D-02 + Coeff: 0.879D-02 0.118D-02 0.553D-02-0.604D-02 0.706D-01-0.602D-01 + Coeff: -0.388D-01 0.312D-01-0.207D-01 0.172D-01 0.468D-02-0.378D-02 + Coeff: 0.218D+01-0.118D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.97D-06 MaxDP=1.58D-04 DE=-1.96D-07 OVMax= 1.53D-04 + + Cycle 442 Pass 1 IDiag 3: + E= 89.1509427285637 Delta-E= 0.000000230440 Rises=F Damp=F + DIIS: error= 1.99D-05 at cycle 442 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.99D-05 + ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-08 BMatP= 7.32D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.223D-01-0.284D-01 0.636D-02-0.303D-02-0.111D-01 0.737D-02 + Coeff-Com: 0.528D-02 0.248D-02 0.575D-02-0.584D-02 0.713D-01-0.605D-01 + Coeff-Com: -0.453D-01 0.404D-01-0.247D-01 0.193D-01 0.316D-02-0.361D-02 + Coeff-Com: -0.796D+00 0.179D+01 + Coeff: 0.223D-01-0.284D-01 0.636D-02-0.303D-02-0.111D-01 0.737D-02 + Coeff: 0.528D-02 0.248D-02 0.575D-02-0.584D-02 0.713D-01-0.605D-01 + Coeff: -0.453D-01 0.404D-01-0.247D-01 0.193D-01 0.316D-02-0.361D-02 + Coeff: -0.796D+00 0.179D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.08D-07 MaxDP=8.26D-06 DE= 2.30D-07 OVMax= 7.72D-06 + + Cycle 443 Pass 1 IDiag 3: + E= 89.1509427160172 Delta-E= -0.000000012546 Rises=F Damp=F + DIIS: error= 1.99D-05 at cycle 443 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.99D-05 + ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-08 BMatP= 7.20D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.171D-01-0.231D-01 0.639D-02-0.297D-02-0.645D-02 0.314D-02 + Coeff-Com: 0.433D-02 0.283D-02 0.401D-02-0.557D-02 0.676D-01-0.546D-01 + Coeff-Com: -0.461D-01 0.415D-01-0.253D-01 0.194D-01 0.286D-02-0.389D-02 + Coeff-Com: 0.154D+01-0.540D+00 + Coeff: 0.171D-01-0.231D-01 0.639D-02-0.297D-02-0.645D-02 0.314D-02 + Coeff: 0.433D-02 0.283D-02 0.401D-02-0.557D-02 0.676D-01-0.546D-01 + Coeff: -0.461D-01 0.415D-01-0.253D-01 0.194D-01 0.286D-02-0.389D-02 + Coeff: 0.154D+01-0.540D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.47D-06 MaxDP=1.22D-04 DE=-1.25D-08 OVMax= 1.05D-04 + + Cycle 444 Pass 1 IDiag 3: + E= 89.1509425408758 Delta-E= -0.000000175141 Rises=F Damp=F + DIIS: error= 2.00D-05 at cycle 444 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.99D-05 + ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-08 BMatP= 7.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.198D-01-0.254D-01 0.575D-02-0.282D-02-0.106D-01 0.638D-02 + Coeff-Com: 0.626D-02 0.189D-02 0.562D-02-0.529D-02 0.646D-01-0.536D-01 + Coeff-Com: -0.462D-01 0.410D-01-0.248D-01 0.192D-01 0.298D-02-0.364D-02 + Coeff-Com: 0.234D+01-0.134D+01 + Coeff: 0.198D-01-0.254D-01 0.575D-02-0.282D-02-0.106D-01 0.638D-02 + Coeff: 0.626D-02 0.189D-02 0.562D-02-0.529D-02 0.646D-01-0.536D-01 + Coeff: -0.462D-01 0.410D-01-0.248D-01 0.192D-01 0.298D-02-0.364D-02 + Coeff: 0.234D+01-0.134D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.78D-06 MaxDP=1.51D-04 DE=-1.75D-07 OVMax= 1.31D-04 + + Cycle 445 Pass 1 IDiag 3: + E= 89.1509427562260 Delta-E= 0.000000215350 Rises=F Damp=F + DIIS: error= 1.99D-05 at cycle 445 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.99D-05 + ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-08 BMatP= 7.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.184D-01-0.236D-01 0.520D-02-0.286D-02-0.845D-02 0.513D-02 + Coeff-Com: 0.534D-02 0.182D-02 0.537D-02-0.418D-02 0.589D-01-0.477D-01 + Coeff-Com: -0.477D-01 0.427D-01-0.255D-01 0.194D-01 0.278D-02-0.405D-02 + Coeff-Com: -0.918D+00 0.192D+01 + Coeff: 0.184D-01-0.236D-01 0.520D-02-0.286D-02-0.845D-02 0.513D-02 + Coeff: 0.534D-02 0.182D-02 0.537D-02-0.418D-02 0.589D-01-0.477D-01 + Coeff: -0.477D-01 0.427D-01-0.255D-01 0.194D-01 0.278D-02-0.405D-02 + Coeff: -0.918D+00 0.192D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.01D-07 MaxDP=5.87D-06 DE= 2.15D-07 OVMax= 1.09D-05 + + Cycle 446 Pass 1 IDiag 3: + E= 89.1509427610245 Delta-E= 0.000000004798 Rises=F Damp=F + DIIS: error= 1.98D-05 at cycle 446 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.98D-05 + ErrMax= 1.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-08 BMatP= 7.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.474D-01-0.492D-01 0.274D-02-0.338D-02-0.302D-02-0.245D-02 + Coeff-Com: 0.759D-02 0.214D-02 0.188D-02-0.691D-02 0.693D-01-0.563D-01 + Coeff-Com: -0.334D-01 0.271D-01-0.186D-01 0.152D-01 0.483D-02-0.380D-02 + Coeff-Com: -0.247D+01 0.347D+01 + Coeff: 0.474D-01-0.492D-01 0.274D-02-0.338D-02-0.302D-02-0.245D-02 + Coeff: 0.759D-02 0.214D-02 0.188D-02-0.691D-02 0.693D-01-0.563D-01 + Coeff: -0.334D-01 0.271D-01-0.186D-01 0.152D-01 0.483D-02-0.380D-02 + Coeff: -0.247D+01 0.347D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.66D-06 MaxDP=1.19D-04 DE= 4.80D-09 OVMax= 1.55D-04 + + Cycle 447 Pass 1 IDiag 3: + E= 89.1509425796585 Delta-E= -0.000000181366 Rises=F Damp=F + DIIS: error= 1.99D-05 at cycle 447 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.98D-05 + ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-08 BMatP= 7.18D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.543D-01-0.562D-01 0.220D-02-0.333D-02-0.110D-01 0.585D-02 + Coeff-Com: 0.847D-02 0.163D-02 0.465D-02-0.731D-02 0.686D-01-0.575D-01 + Coeff-Com: -0.335D-01 0.265D-01-0.200D-01 0.167D-01 0.455D-02-0.335D-02 + Coeff-Com: 0.200D+01-0.996D+00 + Coeff: 0.543D-01-0.562D-01 0.220D-02-0.333D-02-0.110D-01 0.585D-02 + Coeff: 0.847D-02 0.163D-02 0.465D-02-0.731D-02 0.686D-01-0.575D-01 + Coeff: -0.335D-01 0.265D-01-0.200D-01 0.167D-01 0.455D-02-0.335D-02 + Coeff: 0.200D+01-0.996D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.58D-06 MaxDP=1.04D-04 DE=-1.81D-07 OVMax= 1.57D-04 + + Cycle 448 Pass 1 IDiag 3: + E= 89.1509427454721 Delta-E= 0.000000165814 Rises=F Damp=F + DIIS: error= 1.98D-05 at cycle 448 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.98D-05 + ErrMax= 1.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-08 BMatP= 7.27D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.209D-01-0.266D-01 0.546D-02-0.232D-02-0.917D-02 0.350D-02 + Coeff-Com: 0.788D-02 0.218D-02 0.348D-02-0.756D-02 0.726D-01-0.596D-01 + Coeff-Com: -0.360D-01 0.305D-01-0.230D-01 0.188D-01 0.334D-02-0.294D-02 + Coeff-Com: -0.666D+00 0.166D+01 + Coeff: 0.209D-01-0.266D-01 0.546D-02-0.232D-02-0.917D-02 0.350D-02 + Coeff: 0.788D-02 0.218D-02 0.348D-02-0.756D-02 0.726D-01-0.596D-01 + Coeff: -0.360D-01 0.305D-01-0.230D-01 0.188D-01 0.334D-02-0.294D-02 + Coeff: -0.666D+00 0.166D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.11D-07 MaxDP=6.59D-05 DE= 1.66D-07 OVMax= 5.93D-05 + + Cycle 449 Pass 1 IDiag 3: + E= 89.1509426573257 Delta-E= -0.000000088146 Rises=F Damp=F + DIIS: error= 1.99D-05 at cycle 449 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.98D-05 + ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-08 BMatP= 7.20D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.166D-01 0.596D-02 0.842D-02 0.151D-02-0.892D-02 0.519D-02 + Coeff-Com: 0.219D-02 0.237D-02 0.469D-02 0.557D-03 0.627D-01-0.537D-01 + Coeff-Com: -0.455D-01 0.385D-01-0.256D-01 0.220D-01 0.123D-02-0.414D-02 + Coeff-Com: 0.484D+01-0.384D+01 + Coeff: -0.166D-01 0.596D-02 0.842D-02 0.151D-02-0.892D-02 0.519D-02 + Coeff: 0.219D-02 0.237D-02 0.469D-02 0.557D-03 0.627D-01-0.537D-01 + Coeff: -0.455D-01 0.385D-01-0.256D-01 0.220D-01 0.123D-02-0.414D-02 + Coeff: 0.484D+01-0.384D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.94D-06 MaxDP=1.87D-04 DE=-8.81D-08 OVMax= 1.73D-04 + + Cycle 450 Pass 1 IDiag 3: + E= 89.1509428935515 Delta-E= 0.000000236226 Rises=F Damp=F + DIIS: error= 1.97D-05 at cycle 450 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.97D-05 + ErrMax= 1.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-08 BMatP= 7.26D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.451D-01-0.455D-01-0.100D-02 0.333D-02-0.637D-02-0.342D-03 + Coeff-Com: 0.380D-02-0.407D-03 0.615D-02 0.479D-02 0.440D-01-0.341D-01 + Coeff-Com: -0.565D-01 0.443D-01-0.219D-01 0.186D-01 0.270D-02-0.668D-02 + Coeff-Com: -0.112D+01 0.212D+01 + Coeff: 0.451D-01-0.455D-01-0.100D-02 0.333D-02-0.637D-02-0.342D-03 + Coeff: 0.380D-02-0.407D-03 0.615D-02 0.479D-02 0.440D-01-0.341D-01 + Coeff: -0.565D-01 0.443D-01-0.219D-01 0.186D-01 0.270D-02-0.668D-02 + Coeff: -0.112D+01 0.212D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.69D-07 MaxDP=8.17D-05 DE= 2.36D-07 OVMax= 8.52D-05 + + Cycle 451 Pass 1 IDiag 3: + E= 89.1509429801763 Delta-E= 0.000000086625 Rises=F Damp=F + DIIS: error= 1.95D-05 at cycle 451 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.95D-05 + ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-08 BMatP= 7.09D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.485D-01-0.544D-01 0.101D-01-0.991D-02-0.366D-02 0.121D-01 + Coeff-Com: -0.693D-02 0.188D-02 0.644D-02 0.624D-02 0.669D-01-0.572D-01 + Coeff-Com: -0.690D-01 0.587D-01-0.277D-01 0.226D-01 0.167D-02-0.647D-02 + Coeff-Com: -0.301D+01 0.401D+01 + Coeff: 0.485D-01-0.544D-01 0.101D-01-0.991D-02-0.366D-02 0.121D-01 + Coeff: -0.693D-02 0.188D-02 0.644D-02 0.624D-02 0.669D-01-0.572D-01 + Coeff: -0.690D-01 0.587D-01-0.277D-01 0.226D-01 0.167D-02-0.647D-02 + Coeff: -0.301D+01 0.401D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.35D-06 MaxDP=1.65D-04 DE= 8.66D-08 OVMax= 2.55D-04 + + Cycle 452 Pass 1 IDiag 3: + E= 89.1509430794658 Delta-E= 0.000000099290 Rises=F Damp=F + DIIS: error= 1.93D-05 at cycle 452 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.93D-05 + ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-08 BMatP= 6.97D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.153D-01 0.973D-02 0.384D-02 0.803D-02 0.878D-02-0.186D-01 + Coeff-Com: 0.133D-02-0.587D-02 0.106D-01 0.165D-01 0.368D-01-0.282D-01 + Coeff-Com: -0.683D-01 0.394D-01-0.660D-02 0.141D-01 0.557D-02-0.134D-01 + Coeff-Com: -0.104D+01 0.204D+01 + Coeff: -0.153D-01 0.973D-02 0.384D-02 0.803D-02 0.878D-02-0.186D-01 + Coeff: 0.133D-02-0.587D-02 0.106D-01 0.165D-01 0.368D-01-0.282D-01 + Coeff: -0.683D-01 0.394D-01-0.660D-02 0.141D-01 0.557D-02-0.134D-01 + Coeff: -0.104D+01 0.204D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.11D-06 MaxDP=1.72D-04 DE= 9.93D-08 OVMax= 2.59D-04 + + Cycle 453 Pass 1 IDiag 3: + E= 89.1509430524975 Delta-E= -0.000000026968 Rises=F Damp=F + DIIS: error= 1.93D-05 at cycle 453 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.93D-05 + ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-08 BMatP= 6.76D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.663D-01-0.632D-01-0.104D-02-0.561D-02 0.842D-02-0.320D-02 + Coeff-Com: -0.395D-02-0.243D-02 0.276D-02 0.170D-01 0.402D-01-0.271D-01 + Coeff-Com: -0.776D-01 0.568D-01-0.190D-01 0.176D-01 0.426D-02-0.115D-01 + Coeff-Com: -0.288D+00 0.129D+01 + Coeff: 0.663D-01-0.632D-01-0.104D-02-0.561D-02 0.842D-02-0.320D-02 + Coeff: -0.395D-02-0.243D-02 0.276D-02 0.170D-01 0.402D-01-0.271D-01 + Coeff: -0.776D-01 0.568D-01-0.190D-01 0.176D-01 0.426D-02-0.115D-01 + Coeff: -0.288D+00 0.129D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.40D-06 MaxDP=1.17D-04 DE=-2.70D-08 OVMax= 9.74D-05 + + Cycle 454 Pass 1 IDiag 3: + E= 89.1509429015741 Delta-E= -0.000000150923 Rises=F Damp=F + DIIS: error= 1.95D-05 at cycle 454 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.93D-05 + ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-08 BMatP= 6.64D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.538D-01-0.524D-01 0.105D-03-0.367D-02 0.708D-02-0.448D-02 + Coeff-Com: -0.256D-02-0.245D-02 0.374D-02 0.150D-01 0.425D-01-0.300D-01 + Coeff-Com: -0.736D-01 0.533D-01-0.181D-01 0.175D-01 0.424D-02-0.112D-01 + Coeff-Com: 0.979D+00 0.226D-01 + Coeff: 0.538D-01-0.524D-01 0.105D-03-0.367D-02 0.708D-02-0.448D-02 + Coeff: -0.256D-02-0.245D-02 0.374D-02 0.150D-01 0.425D-01-0.300D-01 + Coeff: -0.736D-01 0.533D-01-0.181D-01 0.175D-01 0.424D-02-0.112D-01 + Coeff: 0.979D+00 0.226D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.54D-07 MaxDP=4.27D-05 DE=-1.51D-07 OVMax= 6.36D-05 + + Cycle 455 Pass 1 IDiag 3: + E= 89.1509429013049 Delta-E= -0.000000000269 Rises=F Damp=F + DIIS: error= 1.95D-05 at cycle 455 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.95D-05 + ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-08 BMatP= 6.68D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.334D-01-0.353D-01 0.124D-02-0.622D-03 0.709D-02-0.922D-02 + Coeff-Com: 0.296D-02-0.413D-02-0.163D-02 0.779D-02 0.685D-01-0.535D-01 + Coeff-Com: -0.502D-01 0.375D-01-0.159D-01 0.173D-01 0.436D-02-0.104D-01 + Coeff-Com: 0.312D+00 0.689D+00 + Coeff: 0.334D-01-0.353D-01 0.124D-02-0.622D-03 0.709D-02-0.922D-02 + Coeff: 0.296D-02-0.413D-02-0.163D-02 0.779D-02 0.685D-01-0.535D-01 + Coeff: -0.502D-01 0.375D-01-0.159D-01 0.173D-01 0.436D-02-0.104D-01 + Coeff: 0.312D+00 0.689D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.28D-06 MaxDP=1.21D-04 DE=-2.69D-10 OVMax= 1.02D-04 + + Cycle 456 Pass 1 IDiag 3: + E= 89.1509427491410 Delta-E= -0.000000152164 Rises=F Damp=F + DIIS: error= 1.97D-05 at cycle 456 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.95D-05 + ErrMax= 1.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-08 BMatP= 6.67D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.304D-01-0.340D-01-0.119D-02 0.561D-02 0.818D-03-0.750D-02 + Coeff-Com: 0.709D-02-0.792D-02-0.186D-02 0.113D-01 0.734D-01-0.572D-01 + Coeff-Com: -0.591D-01 0.459D-01-0.190D-01 0.192D-01 0.519D-02-0.126D-01 + Coeff-Com: 0.338D+01-0.237D+01 + Coeff: 0.304D-01-0.340D-01-0.119D-02 0.561D-02 0.818D-03-0.750D-02 + Coeff: 0.709D-02-0.792D-02-0.186D-02 0.113D-01 0.734D-01-0.572D-01 + Coeff: -0.591D-01 0.459D-01-0.190D-01 0.192D-01 0.519D-02-0.126D-01 + Coeff: 0.338D+01-0.237D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.13D-06 MaxDP=2.89D-04 DE=-1.52D-07 OVMax= 2.44D-04 + + Cycle 457 Pass 1 IDiag 3: + E= 89.1509431179302 Delta-E= 0.000000368789 Rises=F Damp=F + DIIS: error= 1.93D-05 at cycle 457 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.93D-05 + ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-08 BMatP= 6.78D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.337D-01-0.364D-01 0.343D-02-0.424D-02-0.142D-02 0.624D-02 + Coeff-Com: -0.377D-02-0.313D-02 0.374D-03 0.101D-01 0.695D-01-0.616D-01 + Coeff-Com: -0.460D-01 0.375D-01-0.168D-01 0.193D-01 0.341D-02-0.113D-01 + Coeff-Com: -0.375D+00 0.138D+01 + Coeff: 0.337D-01-0.364D-01 0.343D-02-0.424D-02-0.142D-02 0.624D-02 + Coeff: -0.377D-02-0.313D-02 0.374D-03 0.101D-01 0.695D-01-0.616D-01 + Coeff: -0.460D-01 0.375D-01-0.168D-01 0.193D-01 0.341D-02-0.113D-01 + Coeff: -0.375D+00 0.138D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.22D-07 MaxDP=1.59D-05 DE= 3.69D-07 OVMax= 2.53D-05 + + Cycle 458 Pass 1 IDiag 3: + E= 89.1509431095537 Delta-E= -0.000000008376 Rises=F Damp=F + DIIS: error= 1.94D-05 at cycle 458 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.93D-05 + ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-08 BMatP= 6.58D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.474D-01-0.476D-01 0.673D-03-0.190D-02 0.382D-02-0.753D-02 + Coeff-Com: 0.587D-02-0.231D-02-0.487D-02 0.314D-02 0.654D-01-0.524D-01 + Coeff-Com: -0.363D-01 0.304D-01-0.171D-01 0.177D-01 0.446D-02-0.945D-02 + Coeff-Com: 0.294D-01 0.971D+00 + Coeff: 0.474D-01-0.476D-01 0.673D-03-0.190D-02 0.382D-02-0.753D-02 + Coeff: 0.587D-02-0.231D-02-0.487D-02 0.314D-02 0.654D-01-0.524D-01 + Coeff: -0.363D-01 0.304D-01-0.171D-01 0.177D-01 0.446D-02-0.945D-02 + Coeff: 0.294D-01 0.971D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.30D-06 MaxDP=1.22D-04 DE=-8.38D-09 OVMax= 1.06D-04 + + Cycle 459 Pass 1 IDiag 3: + E= 89.1509429559619 Delta-E= -0.000000153592 Rises=F Damp=F + DIIS: error= 1.95D-05 at cycle 459 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.94D-05 + ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-08 BMatP= 6.54D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.797D-01-0.772D-01-0.406D-02 0.452D-02-0.579D-02-0.327D-02 + Coeff-Com: 0.912D-02-0.596D-02-0.248D-02 0.829D-02 0.544D-01-0.423D-01 + Coeff-Com: -0.466D-01 0.359D-01-0.179D-01 0.175D-01 0.628D-02-0.113D-01 + Coeff-Com: 0.317D+01-0.217D+01 + Coeff: 0.797D-01-0.772D-01-0.406D-02 0.452D-02-0.579D-02-0.327D-02 + Coeff: 0.912D-02-0.596D-02-0.248D-02 0.829D-02 0.544D-01-0.423D-01 + Coeff: -0.466D-01 0.359D-01-0.179D-01 0.175D-01 0.628D-02-0.113D-01 + Coeff: 0.317D+01-0.217D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.87D-06 MaxDP=2.69D-04 DE=-1.54D-07 OVMax= 2.37D-04 + + Cycle 460 Pass 1 IDiag 3: + E= 89.1509432964222 Delta-E= 0.000000340460 Rises=F Damp=F + DIIS: error= 1.92D-05 at cycle 460 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.92D-05 + ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-08 BMatP= 6.66D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.870D-02-0.162D-01 0.887D-02-0.775D-03-0.492D-02 0.731D-02 + Coeff-Com: -0.665D-02-0.202D-03-0.638D-03 0.859D-02 0.649D-01-0.573D-01 + Coeff-Com: -0.448D-01 0.384D-01-0.185D-01 0.199D-01 0.228D-02-0.996D-02 + Coeff-Com: -0.411D+00 0.141D+01 + Coeff: 0.870D-02-0.162D-01 0.887D-02-0.775D-03-0.492D-02 0.731D-02 + Coeff: -0.665D-02-0.202D-03-0.638D-03 0.859D-02 0.649D-01-0.573D-01 + Coeff: -0.448D-01 0.384D-01-0.185D-01 0.199D-01 0.228D-02-0.996D-02 + Coeff: -0.411D+00 0.141D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.55D-07 MaxDP=9.51D-06 DE= 3.40D-07 OVMax= 1.19D-05 + + Cycle 461 Pass 1 IDiag 3: + E= 89.1509432898056 Delta-E= -0.000000006617 Rises=F Damp=F + DIIS: error= 1.92D-05 at cycle 461 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.92D-05 + ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-08 BMatP= 6.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.600D-01-0.586D-01-0.873D-03-0.952D-03 0.165D-02-0.733D-02 + Coeff-Com: 0.712D-02-0.176D-02-0.389D-02 0.116D-02 0.662D-01-0.524D-01 + Coeff-Com: -0.372D-01 0.312D-01-0.182D-01 0.179D-01 0.453D-02-0.885D-02 + Coeff-Com: -0.142D+00 0.114D+01 + Coeff: 0.600D-01-0.586D-01-0.873D-03-0.952D-03 0.165D-02-0.733D-02 + Coeff: 0.712D-02-0.176D-02-0.389D-02 0.116D-02 0.662D-01-0.524D-01 + Coeff: -0.372D-01 0.312D-01-0.182D-01 0.179D-01 0.453D-02-0.885D-02 + Coeff: -0.142D+00 0.114D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.34D-06 MaxDP=1.23D-04 DE=-6.62D-09 OVMax= 1.06D-04 + + Cycle 462 Pass 1 IDiag 3: + E= 89.1509431350432 Delta-E= -0.000000154762 Rises=F Damp=F + DIIS: error= 1.94D-05 at cycle 462 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.92D-05 + ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-08 BMatP= 6.42D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.103D+00-0.970D-01-0.583D-02 0.375D-02-0.918D-02-0.140D-02 + Coeff-Com: 0.102D-01-0.542D-02-0.108D-02 0.569D-02 0.640D-01-0.511D-01 + Coeff-Com: -0.488D-01 0.386D-01-0.194D-01 0.181D-01 0.587D-02-0.106D-01 + Coeff-Com: 0.296D+01-0.196D+01 + Coeff: 0.103D+00-0.970D-01-0.583D-02 0.375D-02-0.918D-02-0.140D-02 + Coeff: 0.102D-01-0.542D-02-0.108D-02 0.569D-02 0.640D-01-0.511D-01 + Coeff: -0.488D-01 0.386D-01-0.194D-01 0.181D-01 0.587D-02-0.106D-01 + Coeff: 0.296D+01-0.196D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.65D-06 MaxDP=2.47D-04 DE=-1.55D-07 OVMax= 2.17D-04 + + Cycle 463 Pass 1 IDiag 3: + E= 89.1509434462596 Delta-E= 0.000000311216 Rises=F Damp=F + DIIS: error= 1.92D-05 at cycle 463 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.92D-05 + ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-08 BMatP= 6.53D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-01-0.186D-01 0.753D-02 0.123D-02-0.700D-02 0.680D-02 + Coeff-Com: -0.425D-02-0.304D-03 0.118D-03 0.684D-02 0.647D-01-0.549D-01 + Coeff-Com: -0.475D-01 0.406D-01-0.208D-01 0.208D-01 0.218D-02-0.950D-02 + Coeff-Com: -0.467D+00 0.147D+01 + Coeff: 0.113D-01-0.186D-01 0.753D-02 0.123D-02-0.700D-02 0.680D-02 + Coeff: -0.425D-02-0.304D-03 0.118D-03 0.684D-02 0.647D-01-0.549D-01 + Coeff: -0.475D-01 0.406D-01-0.208D-01 0.208D-01 0.218D-02-0.950D-02 + Coeff: -0.467D+00 0.147D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=6.91D-06 DE= 3.11D-07 OVMax= 1.00D-05 + + Cycle 464 Pass 1 IDiag 3: + E= 89.1509434447662 Delta-E= -0.000000001493 Rises=F Damp=F + DIIS: error= 1.91D-05 at cycle 464 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.91D-05 + ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-08 BMatP= 6.36D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.606D-01-0.593D-01-0.206D-03-0.140D-02 0.876D-03-0.675D-02 + Coeff-Com: 0.715D-02-0.115D-02-0.302D-02-0.754D-04 0.651D-01-0.523D-01 + Coeff-Com: -0.337D-01 0.277D-01-0.173D-01 0.174D-01 0.464D-02-0.837D-02 + Coeff-Com: -0.224D+00 0.122D+01 + Coeff: 0.606D-01-0.593D-01-0.206D-03-0.140D-02 0.876D-03-0.675D-02 + Coeff: 0.715D-02-0.115D-02-0.302D-02-0.754D-04 0.651D-01-0.523D-01 + Coeff: -0.337D-01 0.277D-01-0.173D-01 0.174D-01 0.464D-02-0.837D-02 + Coeff: -0.224D+00 0.122D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.35D-06 MaxDP=1.22D-04 DE=-1.49D-09 OVMax= 1.05D-04 + + Cycle 465 Pass 1 IDiag 3: + E= 89.1509432908570 Delta-E= -0.000000153909 Rises=F Damp=F + DIIS: error= 1.93D-05 at cycle 465 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.91D-05 + ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-08 BMatP= 6.32D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+00-0.960D-01-0.375D-02 0.274D-02-0.113D-01 0.154D-02 + Coeff-Com: 0.911D-02-0.411D-02-0.651D-03 0.446D-02 0.642D-01-0.530D-01 + Coeff-Com: -0.424D-01 0.326D-01-0.179D-01 0.177D-01 0.554D-02-0.966D-02 + Coeff-Com: 0.290D+01-0.190D+01 + Coeff: 0.100D+00-0.960D-01-0.375D-02 0.274D-02-0.113D-01 0.154D-02 + Coeff: 0.911D-02-0.411D-02-0.651D-03 0.446D-02 0.642D-01-0.530D-01 + Coeff: -0.424D-01 0.326D-01-0.179D-01 0.177D-01 0.554D-02-0.966D-02 + Coeff: 0.290D+01-0.190D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.58D-06 MaxDP=2.38D-04 DE=-1.54D-07 OVMax= 2.08D-04 + + Cycle 466 Pass 1 IDiag 1: + E= 89.1509435901662 Delta-E= 0.000000299309 Rises=F Damp=F + DIIS: error= 1.91D-05 at cycle 466 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.91D-05 + ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-08 BMatP= 6.43D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.142D-01-0.210D-01 0.686D-02 0.132D-02-0.727D-02 0.575D-02 + Coeff-Com: -0.256D-02 0.306D-03 0.546D-03 0.523D-02 0.655D-01-0.563D-01 + Coeff-Com: -0.447D-01 0.376D-01-0.198D-01 0.203D-01 0.249D-02-0.904D-02 + Coeff-Com: -0.466D+00 0.147D+01 + Coeff: 0.142D-01-0.210D-01 0.686D-02 0.132D-02-0.727D-02 0.575D-02 + Coeff: -0.256D-02 0.306D-03 0.546D-03 0.523D-02 0.655D-01-0.563D-01 + Coeff: -0.447D-01 0.376D-01-0.198D-01 0.203D-01 0.249D-02-0.904D-02 + Coeff: -0.466D+00 0.147D+01 + RMSDP=1.15D-07 MaxDP=7.99D-06 DE= 2.99D-07 OVMax= 2.08D-04 + + Cycle 467 Pass 1 IDiag 3: + E= 89.1509435823136 Delta-E= -0.000000007853 Rises=F Damp=F + DIIS: error= 1.90D-05 at cycle 467 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.90D-05 + ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-08 BMatP= 6.27D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.549D-01-0.546D-01 0.746D-03-0.120D-02-0.166D-03-0.546D-02 + Coeff-Com: 0.628D-02-0.561D-03-0.207D-02 0.526D-04 0.637D-01-0.521D-01 + Coeff-Com: -0.352D-01 0.297D-01-0.180D-01 0.177D-01 0.421D-02-0.794D-02 + Coeff-Com: -0.141D+00 0.114D+01 + Coeff: 0.549D-01-0.546D-01 0.746D-03-0.120D-02-0.166D-03-0.546D-02 + Coeff: 0.628D-02-0.561D-03-0.207D-02 0.526D-04 0.637D-01-0.521D-01 + Coeff: -0.352D-01 0.297D-01-0.180D-01 0.177D-01 0.421D-02-0.794D-02 + Coeff: -0.141D+00 0.114D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.36D-06 MaxDP=1.22D-04 DE=-7.85D-09 OVMax= 1.06D-04 + + Cycle 468 Pass 1 IDiag 3: + E= 89.1509434283171 Delta-E= -0.000000153997 Rises=F Damp=F + DIIS: error= 1.92D-05 at cycle 468 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.90D-05 + ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-08 BMatP= 6.24D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.872D-01-0.846D-01-0.198D-02 0.201D-02-0.116D-01 0.316D-02 + Coeff-Com: 0.742D-02-0.267D-02 0.625D-03 0.333D-02 0.646D-01-0.539D-01 + Coeff-Com: -0.450D-01 0.360D-01-0.196D-01 0.185D-01 0.489D-02-0.900D-02 + Coeff-Com: 0.280D+01-0.180D+01 + Coeff: 0.872D-01-0.846D-01-0.198D-02 0.201D-02-0.116D-01 0.316D-02 + Coeff: 0.742D-02-0.267D-02 0.625D-03 0.333D-02 0.646D-01-0.539D-01 + Coeff: -0.450D-01 0.360D-01-0.196D-01 0.185D-01 0.489D-02-0.900D-02 + Coeff: 0.280D+01-0.180D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.46D-06 MaxDP=2.25D-04 DE=-1.54D-07 OVMax= 1.98D-04 + + Cycle 469 Pass 1 IDiag 3: + E= 89.1509437114264 Delta-E= 0.000000283109 Rises=F Damp=F + DIIS: error= 1.90D-05 at cycle 469 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.90D-05 + ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-08 BMatP= 6.35D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.215D-01-0.273D-01 0.561D-02 0.170D-02-0.840D-02 0.605D-02 + Coeff-Com: -0.140D-02 0.360D-03 0.144D-02 0.425D-02 0.638D-01-0.540D-01 + Coeff-Com: -0.483D-01 0.411D-01-0.216D-01 0.215D-01 0.168D-02-0.840D-02 + Coeff-Com: -0.500D+00 0.150D+01 + Coeff: 0.215D-01-0.273D-01 0.561D-02 0.170D-02-0.840D-02 0.605D-02 + Coeff: -0.140D-02 0.360D-03 0.144D-02 0.425D-02 0.638D-01-0.540D-01 + Coeff: -0.483D-01 0.411D-01-0.216D-01 0.215D-01 0.168D-02-0.840D-02 + Coeff: -0.500D+00 0.150D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.02D-07 MaxDP=6.18D-06 DE= 2.83D-07 OVMax= 6.10D-06 + + Cycle 470 Pass 1 IDiag 3: + E= 89.1509437051836 Delta-E= -0.000000006243 Rises=F Damp=F + DIIS: error= 1.89D-05 at cycle 470 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.89D-05 + ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-08 BMatP= 6.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.502D-01-0.505D-01 0.132D-02-0.129D-02-0.404D-03-0.516D-02 + Coeff-Com: 0.622D-02-0.263D-03-0.191D-02-0.629D-03 0.638D-01-0.522D-01 + Coeff-Com: -0.328D-01 0.271D-01-0.173D-01 0.171D-01 0.448D-02-0.763D-02 + Coeff-Com: -0.226D+00 0.123D+01 + Coeff: 0.502D-01-0.505D-01 0.132D-02-0.129D-02-0.404D-03-0.516D-02 + Coeff: 0.622D-02-0.263D-03-0.191D-02-0.629D-03 0.638D-01-0.522D-01 + Coeff: -0.328D-01 0.271D-01-0.173D-01 0.171D-01 0.448D-02-0.763D-02 + Coeff: -0.226D+00 0.123D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.37D-06 MaxDP=1.22D-04 DE=-6.24D-09 OVMax= 1.06D-04 + + Cycle 471 Pass 1 IDiag 3: + E= 89.1509435510497 Delta-E= -0.000000154134 Rises=F Damp=F + DIIS: error= 1.90D-05 at cycle 471 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.89D-05 + ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-08 BMatP= 6.17D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.713D-01-0.709D-01-0.752D-05 0.226D-02-0.118D-01 0.373D-02 + Coeff-Com: 0.649D-02-0.197D-02 0.712D-03 0.272D-02 0.657D-01-0.559D-01 + Coeff-Com: -0.396D-01 0.300D-01-0.173D-01 0.177D-01 0.493D-02-0.851D-02 + Coeff-Com: 0.270D+01-0.170D+01 + Coeff: 0.713D-01-0.709D-01-0.752D-05 0.226D-02-0.118D-01 0.373D-02 + Coeff: 0.649D-02-0.197D-02 0.712D-03 0.272D-02 0.657D-01-0.559D-01 + Coeff: -0.396D-01 0.300D-01-0.173D-01 0.177D-01 0.493D-02-0.851D-02 + Coeff: 0.270D+01-0.170D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.35D-06 MaxDP=2.12D-04 DE=-1.54D-07 OVMax= 1.86D-04 + + Cycle 472 Pass 1 IDiag 3: + E= 89.1509438183484 Delta-E= 0.000000267299 Rises=F Damp=F + DIIS: error= 1.89D-05 at cycle 472 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.89D-05 + ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-08 BMatP= 6.27D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.258D-01-0.310D-01 0.511D-02 0.895D-03-0.857D-02 0.678D-02 + Coeff-Com: -0.109D-02 0.549D-03 0.139D-02 0.349D-02 0.622D-01-0.526D-01 + Coeff-Com: -0.466D-01 0.402D-01-0.219D-01 0.210D-01 0.204D-02-0.805D-02 + Coeff-Com: -0.533D+00 0.153D+01 + Coeff: 0.258D-01-0.310D-01 0.511D-02 0.895D-03-0.857D-02 0.678D-02 + Coeff: -0.109D-02 0.549D-03 0.139D-02 0.349D-02 0.622D-01-0.526D-01 + Coeff: -0.466D-01 0.402D-01-0.219D-01 0.210D-01 0.204D-02-0.805D-02 + Coeff: -0.533D+00 0.153D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.37D-08 MaxDP=5.38D-06 DE= 2.67D-07 OVMax= 5.64D-06 + + Cycle 473 Pass 1 IDiag 3: + E= 89.1509438124704 Delta-E= -0.000000005878 Rises=F Damp=F + DIIS: error= 1.88D-05 at cycle 473 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.88D-05 + ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-08 BMatP= 6.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.494D-01-0.496D-01 0.104D-02-0.105D-02-0.740D-03-0.534D-02 + Coeff-Com: 0.693D-02-0.228D-03-0.151D-02-0.110D-02 0.625D-01-0.507D-01 + Coeff-Com: -0.334D-01 0.274D-01-0.177D-01 0.172D-01 0.434D-02-0.731D-02 + Coeff-Com: -0.254D+00 0.125D+01 + Coeff: 0.494D-01-0.496D-01 0.104D-02-0.105D-02-0.740D-03-0.534D-02 + Coeff: 0.693D-02-0.228D-03-0.151D-02-0.110D-02 0.625D-01-0.507D-01 + Coeff: -0.334D-01 0.274D-01-0.177D-01 0.172D-01 0.434D-02-0.731D-02 + Coeff: -0.254D+00 0.125D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.38D-06 MaxDP=1.22D-04 DE=-5.88D-09 OVMax= 1.05D-04 + + Cycle 474 Pass 1 IDiag 3: + E= 89.1509436585793 Delta-E= -0.000000153891 Rises=F Damp=F + DIIS: error= 1.89D-05 at cycle 474 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.88D-05 + ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-08 BMatP= 6.11D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.735D-01-0.723D-01-0.130D-02 0.245D-02-0.112D-01 0.250D-02 + Coeff-Com: 0.793D-02-0.201D-02 0.771D-03 0.186D-02 0.629D-01-0.523D-01 + Coeff-Com: -0.416D-01 0.326D-01-0.188D-01 0.179D-01 0.500D-02-0.827D-02 + Coeff-Com: 0.263D+01-0.163D+01 + Coeff: 0.735D-01-0.723D-01-0.130D-02 0.245D-02-0.112D-01 0.250D-02 + Coeff: 0.793D-02-0.201D-02 0.771D-03 0.186D-02 0.629D-01-0.523D-01 + Coeff: -0.416D-01 0.326D-01-0.188D-01 0.179D-01 0.500D-02-0.827D-02 + Coeff: 0.263D+01-0.163D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.27D-06 MaxDP=2.03D-04 DE=-1.54D-07 OVMax= 1.78D-04 + + Cycle 475 Pass 1 IDiag 3: + E= 89.1509439149304 Delta-E= 0.000000256351 Rises=F Damp=F + DIIS: error= 1.88D-05 at cycle 475 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.88D-05 + ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-08 BMatP= 6.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.236D-01-0.290D-01 0.522D-02 0.951D-03-0.864D-02 0.639D-02 + Coeff-Com: -0.399D-03 0.582D-03 0.159D-02 0.281D-02 0.620D-01-0.521D-01 + Coeff-Com: -0.483D-01 0.427D-01-0.230D-01 0.212D-01 0.169D-02-0.746D-02 + Coeff-Com: -0.561D+00 0.156D+01 + Coeff: 0.236D-01-0.290D-01 0.522D-02 0.951D-03-0.864D-02 0.639D-02 + Coeff: -0.399D-03 0.582D-03 0.159D-02 0.281D-02 0.620D-01-0.521D-01 + Coeff: -0.483D-01 0.427D-01-0.230D-01 0.212D-01 0.169D-02-0.746D-02 + Coeff: -0.561D+00 0.156D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.40D-08 MaxDP=4.40D-06 DE= 2.56D-07 OVMax= 5.26D-06 + + Cycle 476 Pass 1 IDiag 3: + E= 89.1509439100601 Delta-E= -0.000000004870 Rises=F Damp=F + DIIS: error= 1.88D-05 at cycle 476 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.88D-05 + ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-08 BMatP= 6.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.484D-01-0.488D-01 0.111D-02-0.109D-02-0.875D-03-0.525D-02 + Coeff-Com: 0.711D-02-0.872D-04-0.122D-02-0.163D-02 0.614D-01-0.496D-01 + Coeff-Com: -0.327D-01 0.266D-01-0.174D-01 0.168D-01 0.449D-02-0.710D-02 + Coeff-Com: -0.314D+00 0.131D+01 + Coeff: 0.484D-01-0.488D-01 0.111D-02-0.109D-02-0.875D-03-0.525D-02 + Coeff: 0.711D-02-0.872D-04-0.122D-02-0.163D-02 0.614D-01-0.496D-01 + Coeff: -0.327D-01 0.266D-01-0.174D-01 0.168D-01 0.449D-02-0.710D-02 + Coeff: -0.314D+00 0.131D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.39D-06 MaxDP=1.22D-04 DE=-4.87D-09 OVMax= 1.05D-04 + + Cycle 477 Pass 1 IDiag 3: + E= 89.1509437562472 Delta-E= -0.000000153813 Rises=F Damp=F + DIIS: error= 1.88D-05 at cycle 477 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.88D-05 + ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-08 BMatP= 6.05D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.659D-01-0.657D-01-0.152D-03 0.217D-02-0.110D-01 0.265D-02 + Coeff-Com: 0.744D-02-0.159D-02 0.114D-02 0.107D-02 0.646D-01-0.545D-01 + Coeff-Com: -0.388D-01 0.296D-01-0.173D-01 0.173D-01 0.492D-02-0.780D-02 + Coeff-Com: 0.255D+01-0.155D+01 + Coeff: 0.659D-01-0.657D-01-0.152D-03 0.217D-02-0.110D-01 0.265D-02 + Coeff: 0.744D-02-0.159D-02 0.114D-02 0.107D-02 0.646D-01-0.545D-01 + Coeff: -0.388D-01 0.296D-01-0.173D-01 0.173D-01 0.492D-02-0.780D-02 + Coeff: 0.255D+01-0.155D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.17D-06 MaxDP=1.93D-04 DE=-1.54D-07 OVMax= 1.69D-04 + + Cycle 478 Pass 1 IDiag 3: + E= 89.1509439998863 Delta-E= 0.000000243639 Rises=F Damp=F + DIIS: error= 1.87D-05 at cycle 478 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.87D-05 + ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-08 BMatP= 6.15D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.273D-01-0.322D-01 0.474D-02 0.312D-03-0.882D-02 0.696D-02 + Coeff-Com: -0.210D-03 0.103D-02 0.184D-02 0.162D-02 0.611D-01-0.515D-01 + Coeff-Com: -0.446D-01 0.390D-01-0.219D-01 0.206D-01 0.191D-02-0.716D-02 + Coeff-Com: -0.590D+00 0.159D+01 + Coeff: 0.273D-01-0.322D-01 0.474D-02 0.312D-03-0.882D-02 0.696D-02 + Coeff: -0.210D-03 0.103D-02 0.184D-02 0.162D-02 0.611D-01-0.515D-01 + Coeff: -0.446D-01 0.390D-01-0.219D-01 0.206D-01 0.191D-02-0.716D-02 + Coeff: -0.590D+00 0.159D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.30D-08 MaxDP=4.58D-06 DE= 2.44D-07 OVMax= 6.13D-06 + + Cycle 479 Pass 1 IDiag 3: + E= 89.1509439944739 Delta-E= -0.000000005412 Rises=F Damp=F + DIIS: error= 1.87D-05 at cycle 479 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.87D-05 + ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-08 BMatP= 6.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.442D-01-0.450D-01 0.135D-02-0.670D-03-0.114D-02-0.538D-02 + Coeff-Com: 0.733D-02-0.167D-03-0.823D-03-0.185D-02 0.604D-01-0.481D-01 + Coeff-Com: -0.353D-01 0.292D-01-0.182D-01 0.170D-01 0.425D-02-0.682D-02 + Coeff-Com: -0.299D+00 0.130D+01 + Coeff: 0.442D-01-0.450D-01 0.135D-02-0.670D-03-0.114D-02-0.538D-02 + Coeff: 0.733D-02-0.167D-03-0.823D-03-0.185D-02 0.604D-01-0.481D-01 + Coeff: -0.353D-01 0.292D-01-0.182D-01 0.170D-01 0.425D-02-0.682D-02 + Coeff: -0.299D+00 0.130D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.40D-06 MaxDP=1.21D-04 DE=-5.41D-09 OVMax= 1.05D-04 + + Cycle 480 Pass 1 IDiag 3: + E= 89.1509438408411 Delta-E= -0.000000153633 Rises=F Damp=F + DIIS: error= 1.88D-05 at cycle 480 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.87D-05 + ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-08 BMatP= 6.01D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.594D-01-0.595D-01-0.271D-03 0.243D-02-0.102D-01 0.133D-02 + Coeff-Com: 0.830D-02-0.191D-02 0.152D-02 0.205D-03 0.616D-01-0.496D-01 + Coeff-Com: -0.433D-01 0.343D-01-0.194D-01 0.179D-01 0.461D-02-0.752D-02 + Coeff-Com: 0.249D+01-0.149D+01 + Coeff: 0.594D-01-0.595D-01-0.271D-03 0.243D-02-0.102D-01 0.133D-02 + Coeff: 0.830D-02-0.191D-02 0.152D-02 0.205D-03 0.616D-01-0.496D-01 + Coeff: -0.433D-01 0.343D-01-0.194D-01 0.179D-01 0.461D-02-0.752D-02 + Coeff: 0.249D+01-0.149D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.09D-06 MaxDP=1.84D-04 DE=-1.54D-07 OVMax= 1.61D-04 + + Cycle 481 Pass 1 IDiag 3: + E= 89.1509440732998 Delta-E= 0.000000232459 Rises=F Damp=F + DIIS: error= 1.86D-05 at cycle 481 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.86D-05 + ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-08 BMatP= 6.10D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.271D-01-0.318D-01 0.454D-02 0.533D-04-0.835D-02 0.622D-02 + Coeff-Com: 0.719D-03 0.109D-02 0.189D-02 0.114D-02 0.614D-01-0.516D-01 + Coeff-Com: -0.439D-01 0.375D-01-0.211D-01 0.198D-01 0.240D-02-0.708D-02 + Coeff-Com: -0.638D+00 0.164D+01 + Coeff: 0.271D-01-0.318D-01 0.454D-02 0.533D-04-0.835D-02 0.622D-02 + Coeff: 0.719D-03 0.109D-02 0.189D-02 0.114D-02 0.614D-01-0.516D-01 + Coeff: -0.439D-01 0.375D-01-0.211D-01 0.198D-01 0.240D-02-0.708D-02 + Coeff: -0.638D+00 0.164D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.64D-08 MaxDP=3.31D-06 DE= 2.32D-07 OVMax= 6.16D-06 + + Cycle 482 Pass 1 IDiag 3: + E= 89.1509440725758 Delta-E= -0.000000000724 Rises=F Damp=F + DIIS: error= 1.86D-05 at cycle 482 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.86D-05 + ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-08 BMatP= 5.98D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.447D-01-0.453D-01 0.129D-02-0.106D-02-0.110D-02-0.529D-02 + Coeff-Com: 0.756D-02-0.255D-04-0.597D-03-0.239D-02 0.591D-01-0.469D-01 + Coeff-Com: -0.357D-01 0.305D-01-0.192D-01 0.171D-01 0.400D-02-0.636D-02 + Coeff-Com: -0.557D+00 0.156D+01 + Coeff: 0.447D-01-0.453D-01 0.129D-02-0.106D-02-0.110D-02-0.529D-02 + Coeff: 0.756D-02-0.255D-04-0.597D-03-0.239D-02 0.591D-01-0.469D-01 + Coeff: -0.357D-01 0.305D-01-0.192D-01 0.171D-01 0.400D-02-0.636D-02 + Coeff: -0.557D+00 0.156D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.40D-06 MaxDP=1.21D-04 DE=-7.24D-10 OVMax= 1.06D-04 + + Cycle 483 Pass 1 IDiag 3: + E= 89.1509439198244 Delta-E= -0.000000152751 Rises=F Damp=F + DIIS: error= 1.87D-05 at cycle 483 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.86D-05 + ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-08 BMatP= 5.97D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.542D-01-0.549D-01 0.537D-03 0.131D-02-0.940D-02 0.182D-02 + Coeff-Com: 0.764D-02-0.126D-02 0.177D-02-0.406D-03 0.622D-01-0.505D-01 + Coeff-Com: -0.428D-01 0.347D-01-0.201D-01 0.182D-01 0.404D-02-0.691D-02 + Coeff-Com: 0.240D+01-0.140D+01 + Coeff: 0.542D-01-0.549D-01 0.537D-03 0.131D-02-0.940D-02 0.182D-02 + Coeff: 0.764D-02-0.126D-02 0.177D-02-0.406D-03 0.622D-01-0.505D-01 + Coeff: -0.428D-01 0.347D-01-0.201D-01 0.182D-01 0.404D-02-0.691D-02 + Coeff: 0.240D+01-0.140D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.96D-06 MaxDP=1.71D-04 DE=-1.53D-07 OVMax= 1.48D-04 + + Cycle 484 Pass 1 IDiag 3: + E= 89.1509441360386 Delta-E= 0.000000216214 Rises=F Damp=F + DIIS: error= 1.86D-05 at cycle 484 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.86D-05 + ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-08 BMatP= 6.05D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.301D-01-0.344D-01 0.405D-02-0.155D-03-0.830D-02 0.553D-02 + Coeff-Com: 0.203D-02 0.686D-03 0.209D-02 0.246D-03 0.602D-01-0.497D-01 + Coeff-Com: -0.452D-01 0.402D-01-0.231D-01 0.203D-01 0.203D-02-0.649D-02 + Coeff-Com: -0.677D+00 0.168D+01 + Coeff: 0.301D-01-0.344D-01 0.405D-02-0.155D-03-0.830D-02 0.553D-02 + Coeff: 0.203D-02 0.686D-03 0.209D-02 0.246D-03 0.602D-01-0.497D-01 + Coeff: -0.452D-01 0.402D-01-0.231D-01 0.203D-01 0.203D-02-0.649D-02 + Coeff: -0.677D+00 0.168D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.88D-08 MaxDP=3.14D-06 DE= 2.16D-07 OVMax= 5.73D-06 + + Cycle 485 Pass 1 IDiag 3: + E= 89.1509441322578 Delta-E= -0.000000003781 Rises=F Damp=F + DIIS: error= 1.85D-05 at cycle 485 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.85D-05 + ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-08 BMatP= 5.95D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.393D-01-0.407D-01 0.190D-02-0.870D-03-0.169D-02-0.418D-02 + Coeff-Com: 0.657D-02 0.324D-03-0.172D-03-0.221D-02 0.592D-01-0.475D-01 + Coeff-Com: -0.352D-01 0.295D-01-0.185D-01 0.169D-01 0.400D-02-0.634D-02 + Coeff-Com: -0.323D+00 0.132D+01 + Coeff: 0.393D-01-0.407D-01 0.190D-02-0.870D-03-0.169D-02-0.418D-02 + Coeff: 0.657D-02 0.324D-03-0.172D-03-0.221D-02 0.592D-01-0.475D-01 + Coeff: -0.352D-01 0.295D-01-0.185D-01 0.169D-01 0.400D-02-0.634D-02 + Coeff: -0.323D+00 0.132D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.41D-06 MaxDP=1.21D-04 DE=-3.78D-09 OVMax= 1.04D-04 + + Cycle 486 Pass 1 IDiag 3: + E= 89.1509439788942 Delta-E= -0.000000153364 Rises=F Damp=F + DIIS: error= 1.86D-05 at cycle 486 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.85D-05 + ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-08 BMatP= 5.94D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.476D-01-0.490D-01 0.993D-03 0.156D-02-0.932D-02 0.201D-02 + Coeff-Com: 0.693D-02-0.108D-02 0.235D-02-0.595D-03 0.606D-01-0.494D-01 + Coeff-Com: -0.409D-01 0.326D-01-0.191D-01 0.176D-01 0.417D-02-0.682D-02 + Coeff-Com: 0.238D+01-0.138D+01 + Coeff: 0.476D-01-0.490D-01 0.993D-03 0.156D-02-0.932D-02 0.201D-02 + Coeff: 0.693D-02-0.108D-02 0.235D-02-0.595D-03 0.606D-01-0.494D-01 + Coeff: -0.409D-01 0.326D-01-0.191D-01 0.176D-01 0.417D-02-0.682D-02 + Coeff: 0.238D+01-0.138D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.95D-06 MaxDP=1.70D-04 DE=-1.53D-07 OVMax= 1.48D-04 + + Cycle 487 Pass 1 IDiag 3: + E= 89.1509441942408 Delta-E= 0.000000215347 Rises=F Damp=F + DIIS: error= 1.85D-05 at cycle 487 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.85D-05 + ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-08 BMatP= 6.03D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.290D-01-0.329D-01 0.365D-02-0.260D-03-0.792D-02 0.519D-02 + Coeff-Com: 0.221D-02 0.789D-03 0.257D-02-0.134D-03 0.580D-01-0.474D-01 + Coeff-Com: -0.453D-01 0.397D-01-0.226D-01 0.200D-01 0.213D-02-0.644D-02 + Coeff-Com: -0.691D+00 0.169D+01 + Coeff: 0.290D-01-0.329D-01 0.365D-02-0.260D-03-0.792D-02 0.519D-02 + Coeff: 0.221D-02 0.789D-03 0.257D-02-0.134D-03 0.580D-01-0.474D-01 + Coeff: -0.453D-01 0.397D-01-0.226D-01 0.200D-01 0.213D-02-0.644D-02 + Coeff: -0.691D+00 0.169D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.00D-08 MaxDP=4.14D-06 DE= 2.15D-07 OVMax= 7.36D-06 + + Cycle 488 Pass 1 IDiag 3: + E= 89.1509441931148 Delta-E= -0.000000001126 Rises=F Damp=F + DIIS: error= 1.85D-05 at cycle 488 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.85D-05 + ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-08 BMatP= 5.92D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.434D-01-0.444D-01 0.165D-02-0.970D-03-0.113D-02-0.553D-02 + Coeff-Com: 0.765D-02 0.215D-03-0.546D-03-0.291D-02 0.587D-01-0.466D-01 + Coeff-Com: -0.334D-01 0.277D-01-0.179D-01 0.161D-01 0.436D-02-0.605D-02 + Coeff-Com: -0.935D+00 0.193D+01 + Coeff: 0.434D-01-0.444D-01 0.165D-02-0.970D-03-0.113D-02-0.553D-02 + Coeff: 0.765D-02 0.215D-03-0.546D-03-0.291D-02 0.587D-01-0.466D-01 + Coeff: -0.334D-01 0.277D-01-0.179D-01 0.161D-01 0.436D-02-0.605D-02 + Coeff: -0.935D+00 0.193D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.43D-06 MaxDP=1.21D-04 DE=-1.13D-09 OVMax= 1.13D-04 + + Cycle 489 Pass 1 IDiag 3: + E= 89.1509440397303 Delta-E= -0.000000153384 Rises=F Damp=F + DIIS: error= 1.85D-05 at cycle 489 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.85D-05 + ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-08 BMatP= 5.90D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.522D-01-0.532D-01 0.576D-03 0.166D-02-0.896D-02 0.107D-02 + Coeff-Com: 0.768D-02-0.100D-02 0.189D-02-0.108D-02 0.609D-01-0.496D-01 + Coeff-Com: -0.397D-01 0.322D-01-0.198D-01 0.178D-01 0.417D-02-0.646D-02 + Coeff-Com: 0.222D+01-0.122D+01 + Coeff: 0.522D-01-0.532D-01 0.576D-03 0.166D-02-0.896D-02 0.107D-02 + Coeff: 0.768D-02-0.100D-02 0.189D-02-0.108D-02 0.609D-01-0.496D-01 + Coeff: -0.397D-01 0.322D-01-0.198D-01 0.178D-01 0.417D-02-0.646D-02 + Coeff: 0.222D+01-0.122D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.75D-06 MaxDP=1.50D-04 DE=-1.53D-07 OVMax= 1.28D-04 + + Cycle 490 Pass 1 IDiag 3: + E= 89.1509442294855 Delta-E= 0.000000189755 Rises=F Damp=F + DIIS: error= 1.85D-05 at cycle 490 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.85D-05 + ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-08 BMatP= 5.99D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.304D-01-0.342D-01 0.340D-02 0.319D-03-0.770D-02 0.341D-02 + Coeff-Com: 0.390D-02 0.339D-03 0.233D-02-0.948D-03 0.595D-01-0.487D-01 + Coeff-Com: -0.427D-01 0.375D-01-0.224D-01 0.194D-01 0.269D-02-0.616D-02 + Coeff-Com: -0.756D+00 0.176D+01 + Coeff: 0.304D-01-0.342D-01 0.340D-02 0.319D-03-0.770D-02 0.341D-02 + Coeff: 0.390D-02 0.339D-03 0.233D-02-0.948D-03 0.595D-01-0.487D-01 + Coeff: -0.427D-01 0.375D-01-0.224D-01 0.194D-01 0.269D-02-0.616D-02 + Coeff: -0.756D+00 0.176D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.59D-08 MaxDP=5.73D-06 DE= 1.90D-07 OVMax= 5.72D-06 + + Cycle 491 Pass 1 IDiag 3: + E= 89.1509442217766 Delta-E= -0.000000007709 Rises=F Damp=F + DIIS: error= 1.85D-05 at cycle 491 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.85D-05 + ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-08 BMatP= 5.90D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.276D-01-0.310D-01 0.373D-02-0.128D-02-0.295D-02-0.607D-03 + Coeff-Com: 0.388D-02 0.106D-02 0.729D-03-0.181D-02 0.582D-01-0.469D-01 + Coeff-Com: -0.391D-01 0.347D-01-0.210D-01 0.185D-01 0.281D-02-0.609D-02 + Coeff-Com: 0.974D+00 0.259D-01 + Coeff: 0.276D-01-0.310D-01 0.373D-02-0.128D-02-0.295D-02-0.607D-03 + Coeff: 0.388D-02 0.106D-02 0.729D-03-0.181D-02 0.582D-01-0.469D-01 + Coeff: -0.391D-01 0.347D-01-0.210D-01 0.185D-01 0.281D-02-0.609D-02 + Coeff: 0.974D+00 0.259D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.31D-06 MaxDP=1.14D-04 DE=-7.71D-09 OVMax= 9.78D-05 + + Cycle 492 Pass 1 IDiag 3: + E= 89.1509440779864 Delta-E= -0.000000143790 Rises=F Damp=F + DIIS: error= 1.85D-05 at cycle 492 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.85D-05 + ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-08 BMatP= 5.90D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.306D-01-0.341D-01 0.297D-02 0.613D-03-0.766D-02 0.280D-02 + Coeff-Com: 0.425D-02 0.483D-03 0.217D-02-0.875D-03 0.600D-01-0.495D-01 + Coeff-Com: -0.401D-01 0.338D-01-0.206D-01 0.185D-01 0.317D-02-0.629D-02 + Coeff-Com: 0.237D+01-0.137D+01 + Coeff: 0.306D-01-0.341D-01 0.297D-02 0.613D-03-0.766D-02 0.280D-02 + Coeff: 0.425D-02 0.483D-03 0.217D-02-0.875D-03 0.600D-01-0.495D-01 + Coeff: -0.401D-01 0.338D-01-0.206D-01 0.185D-01 0.317D-02-0.629D-02 + Coeff: 0.237D+01-0.137D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.72D-06 MaxDP=1.52D-04 DE=-1.44D-07 OVMax= 1.31D-04 + + Cycle 493 Pass 1 IDiag 3: + E= 89.1509442679080 Delta-E= 0.000000189922 Rises=F Damp=F + DIIS: error= 1.84D-05 at cycle 493 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.84D-05 + ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-08 BMatP= 5.97D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.291D-01-0.323D-01 0.263D-02 0.520D-04-0.603D-02 0.243D-02 + Coeff-Com: 0.330D-02 0.706D-03 0.172D-02-0.650D-04 0.568D-01-0.463D-01 + Coeff-Com: -0.422D-01 0.366D-01-0.217D-01 0.193D-01 0.272D-02-0.653D-02 + Coeff-Com: -0.818D+00 0.182D+01 + Coeff: 0.291D-01-0.323D-01 0.263D-02 0.520D-04-0.603D-02 0.243D-02 + Coeff: 0.330D-02 0.706D-03 0.172D-02-0.650D-04 0.568D-01-0.463D-01 + Coeff: -0.422D-01 0.366D-01-0.217D-01 0.193D-01 0.272D-02-0.653D-02 + Coeff: -0.818D+00 0.182D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.34D-08 MaxDP=6.18D-06 DE= 1.90D-07 OVMax= 6.70D-06 + + Cycle 494 Pass 1 IDiag 3: + E= 89.1509442735596 Delta-E= 0.000000005652 Rises=F Damp=F + DIIS: error= 1.84D-05 at cycle 494 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.84D-05 + ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-08 BMatP= 5.88D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.400D-01-0.417D-01 0.272D-02-0.241D-02-0.186D-03-0.456D-02 + Coeff-Com: 0.632D-02 0.913D-03 0.160D-03-0.401D-02 0.583D-01-0.460D-01 + Coeff-Com: -0.353D-01 0.309D-01-0.194D-01 0.166D-01 0.339D-02-0.531D-02 + Coeff-Com: -0.189D+01 0.289D+01 + Coeff: 0.400D-01-0.417D-01 0.272D-02-0.241D-02-0.186D-03-0.456D-02 + Coeff: 0.632D-02 0.913D-03 0.160D-03-0.401D-02 0.583D-01-0.460D-01 + Coeff: -0.353D-01 0.309D-01-0.194D-01 0.166D-01 0.339D-02-0.531D-02 + Coeff: -0.189D+01 0.289D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.36D-06 MaxDP=1.08D-04 DE= 5.65D-09 OVMax= 1.20D-04 + + Cycle 495 Pass 1 IDiag 3: + E= 89.1509441318822 Delta-E= -0.000000141677 Rises=F Damp=F + DIIS: error= 1.84D-05 at cycle 495 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.84D-05 + ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-08 BMatP= 5.87D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.492D-01-0.507D-01 0.165D-02-0.106D-03-0.804D-02 0.248D-02 + Coeff-Com: 0.601D-02-0.699D-04 0.169D-02-0.206D-02 0.601D-01-0.485D-01 + Coeff-Com: -0.389D-01 0.324D-01-0.201D-01 0.175D-01 0.367D-02-0.575D-02 + Coeff-Com: 0.209D+01-0.109D+01 + Coeff: 0.492D-01-0.507D-01 0.165D-02-0.106D-03-0.804D-02 0.248D-02 + Coeff: 0.601D-02-0.699D-04 0.169D-02-0.206D-02 0.601D-01-0.485D-01 + Coeff: -0.389D-01 0.324D-01-0.201D-01 0.175D-01 0.367D-02-0.575D-02 + Coeff: 0.209D+01-0.109D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.41D-06 MaxDP=1.07D-04 DE=-1.42D-07 OVMax= 1.30D-04 + + Cycle 496 Pass 1 IDiag 1: + E= 89.1509442758843 Delta-E= 0.000000144002 Rises=F Damp=F + DIIS: error= 1.84D-05 at cycle 496 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.84D-05 + ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-08 BMatP= 5.94D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.285D-01-0.327D-01 0.416D-02-0.970D-03-0.688D-02 0.288D-02 + Coeff-Com: 0.440D-02 0.110D-02 0.151D-02-0.264D-02 0.631D-01-0.523D-01 + Coeff-Com: -0.358D-01 0.303D-01-0.197D-01 0.181D-01 0.275D-02-0.543D-02 + Coeff-Com: -0.762D+00 0.176D+01 + Coeff: 0.285D-01-0.327D-01 0.416D-02-0.970D-03-0.688D-02 0.288D-02 + Coeff: 0.440D-02 0.110D-02 0.151D-02-0.264D-02 0.631D-01-0.523D-01 + Coeff: -0.358D-01 0.303D-01-0.197D-01 0.181D-01 0.275D-02-0.543D-02 + Coeff: -0.762D+00 0.176D+01 + RMSDP=3.86D-07 MaxDP=3.84D-05 DE= 1.44D-07 OVMax= 1.30D-04 + + Cycle 497 Pass 1 IDiag 3: + E= 89.1509442326224 Delta-E= -0.000000043262 Rises=F Damp=F + DIIS: error= 1.85D-05 at cycle 497 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.84D-05 + ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-08 BMatP= 5.88D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 20 BigCof= 12.16 CofMax= 10.00 Det=-1.12D-11 + Inversion failed. Reducing to 19 matrices. + Large coefficients: NSaved= 19 BigCof= 12.17 CofMax= 10.00 Det=-1.12D-11 + Inversion failed. Reducing to 18 matrices. + Large coefficients: NSaved= 18 BigCof= 12.14 CofMax= 10.00 Det=-1.13D-11 + Inversion failed. Reducing to 17 matrices. + Large coefficients: NSaved= 17 BigCof= 12.17 CofMax= 10.00 Det=-1.13D-11 + Inversion failed. Reducing to 16 matrices. + Large coefficients: NSaved= 16 BigCof= 12.16 CofMax= 10.00 Det=-1.13D-11 + Inversion failed. Reducing to 15 matrices. + Large coefficients: NSaved= 15 BigCof= 12.15 CofMax= 10.00 Det=-1.13D-11 + Inversion failed. Reducing to 14 matrices. + Large coefficients: NSaved= 14 BigCof= 12.13 CofMax= 10.00 Det=-1.13D-11 + Inversion failed. Reducing to 13 matrices. + Large coefficients: NSaved= 13 BigCof= 12.13 CofMax= 10.00 Det=-1.13D-11 + Inversion failed. Reducing to 12 matrices. + Large coefficients: NSaved= 12 BigCof= 11.98 CofMax= 10.00 Det=-1.14D-11 + Inversion failed. Reducing to 11 matrices. + Large coefficients: NSaved= 11 BigCof= 11.98 CofMax= 10.00 Det=-1.14D-11 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 11.98 CofMax= 10.00 Det=-1.14D-11 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 11.99 CofMax= 10.00 Det=-1.14D-11 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 11.99 CofMax= 10.00 Det=-1.14D-11 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 11.99 CofMax= 10.00 Det=-1.14D-11 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 11.98 CofMax= 10.00 Det=-1.14D-11 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 11.97 CofMax= 10.00 Det=-1.14D-11 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 11.88 CofMax= 10.00 Det=-1.15D-11 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 11.86 CofMax= 10.00 Det=-1.16D-11 + Inversion failed. Reducing to 2 matrices. + Large coefficients: NSaved= 2 BigCof= 11.84 CofMax= 10.00 Det=-1.16D-11 + Coeff-Com: 0.118D+02-0.108D+02 + Coeff: 0.118D+02-0.108D+02 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.35D-06 MaxDP=3.38D-04 DE=-4.33D-08 OVMax= 3.02D-04 + + Cycle 498 Pass 1 IDiag 3: + E= 89.1509445960892 Delta-E= 0.000000363467 Rises=F Damp=F + DIIS: error= 1.79D-05 at cycle 498 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= 89.1509442326224 IErMin= 3 ErrMin= 1.79D-05 + ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-08 BMatP= 5.88D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.891D+01-0.853D+01 0.616D+00 + Coeff: 0.891D+01-0.853D+01 0.616D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.73D-07 MaxDP=9.71D-05 DE= 3.63D-07 OVMax= 8.63D-05 + + Cycle 499 Pass 1 IDiag 3: + E= 89.1509446927330 Delta-E= 0.000000096644 Rises=F Damp=F + DIIS: error= 1.78D-05 at cycle 499 NSaved= 4. + NSaved= 4 IEnMin= 2 EnMin= 89.1509442326224 IErMin= 4 ErrMin= 1.78D-05 + ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-08 BMatP= 5.77D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.177D+01-0.397D+01-0.310D+00 0.352D+01 + Coeff: 0.177D+01-0.397D+01-0.310D+00 0.352D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.40D-06 MaxDP=9.47D-04 DE= 9.66D-08 OVMax= 8.49D-04 + + Cycle 500 Pass 1 IDiag 3: + E= 89.1509456330195 Delta-E= 0.000000940287 Rises=F Damp=F + DIIS: error= 1.65D-05 at cycle 500 NSaved= 5. + NSaved= 5 IEnMin= 2 EnMin= 89.1509442326224 IErMin= 5 ErrMin= 1.65D-05 + ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-08 BMatP= 5.61D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.178D+01-0.390D+01-0.388D+00 0.347D+01 0.341D-01 + Coeff: 0.178D+01-0.390D+01-0.388D+00 0.347D+01 0.341D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.66D-07 MaxDP=1.06D-05 DE= 9.40D-07 OVMax= 1.33D-05 + + Cycle 501 Pass 1 IDiag 3: + E= 89.1509456231279 Delta-E= -0.000000009892 Rises=F Damp=F + DIIS: error= 1.62D-05 at cycle 501 NSaved= 6. + NSaved= 6 IEnMin= 2 EnMin= 89.1509442326224 IErMin= 6 ErrMin= 1.62D-05 + ErrMax= 1.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-08 BMatP= 5.61D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.267D+01-0.399D+01 0.676D+00-0.599D+00-0.256D+00 0.249D+01 + Coeff: 0.267D+01-0.399D+01 0.676D+00-0.599D+00-0.256D+00 0.249D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.68D-05 MaxDP=1.67D-03 DE=-9.89D-09 OVMax= 1.51D-03 + + Cycle 502 Pass 1 IDiag 3: + E= 89.1509470992687 Delta-E= 0.000001476141 Rises=F Damp=F + DIIS: error= 1.84D-05 at cycle 502 NSaved= 7. + NSaved= 7 IEnMin= 2 EnMin= 89.1509442326224 IErMin= 6 ErrMin= 1.62D-05 + ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-08 BMatP= 5.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.234D+01-0.388D+01 0.874D+00-0.851D+00 0.138D-01 0.270D+01 + Coeff-Com: -0.192D+00 + Coeff: 0.234D+01-0.388D+01 0.874D+00-0.851D+00 0.138D-01 0.270D+01 + Coeff: -0.192D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.68D-07 MaxDP=2.16D-05 DE= 1.48D-06 OVMax= 2.15D-05 + + Cycle 503 Pass 1 IDiag 3: + E= 89.1509470885667 Delta-E= -0.000000010702 Rises=F Damp=F + DIIS: error= 1.69D-05 at cycle 503 NSaved= 8. + NSaved= 8 IEnMin= 2 EnMin= 89.1509442326224 IErMin= 6 ErrMin= 1.62D-05 + ErrMax= 1.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-08 BMatP= 5.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D+01-0.358D+01 0.935D+00-0.114D+01-0.413D-01 0.348D+01 + Coeff-Com: -0.167D+00-0.313D+00 + Coeff: 0.183D+01-0.358D+01 0.935D+00-0.114D+01-0.413D-01 0.348D+01 + Coeff: -0.167D+00-0.313D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.01D-07 MaxDP=1.77D-05 DE=-1.07D-08 OVMax= 2.08D-05 + + Cycle 504 Pass 1 IDiag 3: + E= 89.1509470824858 Delta-E= -0.000000006081 Rises=F Damp=F + DIIS: error= 1.66D-05 at cycle 504 NSaved= 9. + NSaved= 9 IEnMin= 2 EnMin= 89.1509442326224 IErMin= 6 ErrMin= 1.62D-05 + ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-08 BMatP= 4.81D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.219D+01-0.384D+01 0.866D+00-0.119D+01-0.333D-01 0.346D+01 + Coeff-Com: -0.152D+00-0.126D+01 0.957D+00 + Coeff: 0.219D+01-0.384D+01 0.866D+00-0.119D+01-0.333D-01 0.346D+01 + Coeff: -0.152D+00-0.126D+01 0.957D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.69D-07 MaxDP=1.35D-05 DE=-6.08D-09 OVMax= 1.89D-05 + + Cycle 505 Pass 1 IDiag 3: + E= 89.1509470977371 Delta-E= 0.000000015251 Rises=F Damp=F + DIIS: error= 1.63D-05 at cycle 505 NSaved= 10. + NSaved=10 IEnMin= 2 EnMin= 89.1509442326224 IErMin= 6 ErrMin= 1.62D-05 + ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-08 BMatP= 4.80D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.332D+01-0.438D+01 0.634D+00-0.742D+00-0.195D-01 0.199D+01 + Coeff-Com: -0.155D+00-0.712D+00-0.457D+01 0.564D+01 + Coeff: 0.332D+01-0.438D+01 0.634D+00-0.742D+00-0.195D-01 0.199D+01 + Coeff: -0.155D+00-0.712D+00-0.457D+01 0.564D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.45D-06 MaxDP=2.46D-04 DE= 1.53D-08 OVMax= 2.21D-04 + + Cycle 506 Pass 1 IDiag 3: + E= 89.1509473066681 Delta-E= 0.000000208931 Rises=F Damp=F + DIIS: error= 1.62D-05 at cycle 506 NSaved= 11. + NSaved=11 IEnMin= 2 EnMin= 89.1509442326224 IErMin=11 ErrMin= 1.62D-05 + ErrMax= 1.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-08 BMatP= 4.75D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.259D+01-0.299D+01-0.163D-01 0.721D-01-0.486D+00 0.105D+01 + Coeff-Com: -0.255D+00-0.612D+00-0.979D+00-0.123D+01 0.386D+01 + Coeff: 0.259D+01-0.299D+01-0.163D-01 0.721D-01-0.486D+00 0.105D+01 + Coeff: -0.255D+00-0.612D+00-0.979D+00-0.123D+01 0.386D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.62D-06 MaxDP=8.54D-04 DE= 2.09D-07 OVMax= 7.73D-04 + + Cycle 507 Pass 1 IDiag 3: + E= 89.1509479740134 Delta-E= 0.000000667345 Rises=F Damp=F + DIIS: error= 1.77D-05 at cycle 507 NSaved= 12. + NSaved=12 IEnMin= 2 EnMin= 89.1509442326224 IErMin=11 ErrMin= 1.62D-05 + ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-08 BMatP= 4.58D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.246D+01-0.285D+01 0.716D-01-0.587D-01-0.498D+00 0.111D+01 + Coeff-Com: -0.262D+00-0.446D+00-0.106D+01-0.855D+00 0.318D+01 0.206D+00 + Coeff: 0.246D+01-0.285D+01 0.716D-01-0.587D-01-0.498D+00 0.111D+01 + Coeff: -0.262D+00-0.446D+00-0.106D+01-0.855D+00 0.318D+01 0.206D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.29D-07 MaxDP=3.83D-05 DE= 6.67D-07 OVMax= 3.71D-05 + + Cycle 508 Pass 1 IDiag 3: + E= 89.1509479894476 Delta-E= 0.000000015434 Rises=F Damp=F + DIIS: error= 1.74D-05 at cycle 508 NSaved= 13. + NSaved=13 IEnMin= 2 EnMin= 89.1509442326224 IErMin=11 ErrMin= 1.62D-05 + ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-08 BMatP= 4.58D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D+01-0.249D+01 0.383D+00-0.121D+00-0.217D+00 0.953D+00 + Coeff-Com: -0.113D+00 0.518D+00-0.165D+01-0.273D+00 0.127D+01-0.611D-01 + Coeff-Com: 0.968D+00 + Coeff: 0.183D+01-0.249D+01 0.383D+00-0.121D+00-0.217D+00 0.953D+00 + Coeff: -0.113D+00 0.518D+00-0.165D+01-0.273D+00 0.127D+01-0.611D-01 + Coeff: 0.968D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.87D-06 MaxDP=2.72D-04 DE= 1.54D-08 OVMax= 2.46D-04 + + Cycle 509 Pass 1 IDiag 3: + E= 89.1509481580624 Delta-E= 0.000000168615 Rises=F Damp=F + DIIS: error= 1.92D-05 at cycle 509 NSaved= 14. + NSaved=14 IEnMin= 2 EnMin= 89.1509442326224 IErMin=11 ErrMin= 1.62D-05 + ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-08 BMatP= 4.17D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.110D+01-0.173D+01 0.509D+00-0.345D+00-0.144D-01 0.823D+00 + Coeff-Com: 0.154D+00 0.579D+00-0.183D+01-0.418D+00 0.308D+00 0.359D-01 + Coeff-Com: 0.392D+01-0.210D+01 + Coeff: 0.110D+01-0.173D+01 0.509D+00-0.345D+00-0.144D-01 0.823D+00 + Coeff: 0.154D+00 0.579D+00-0.183D+01-0.418D+00 0.308D+00 0.359D-01 + Coeff: 0.392D+01-0.210D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.51D-06 MaxDP=2.40D-04 DE= 1.69D-07 OVMax= 2.23D-04 + + Cycle 510 Pass 1 IDiag 3: + E= 89.1509483682885 Delta-E= 0.000000210226 Rises=F Damp=F + DIIS: error= 1.70D-05 at cycle 510 NSaved= 15. + NSaved=15 IEnMin= 2 EnMin= 89.1509442326224 IErMin=11 ErrMin= 1.62D-05 + ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-08 BMatP= 4.17D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.814D+00-0.112D+01 0.575D+00-0.106D+01-0.119D+00 0.138D+01 + Coeff-Com: 0.132D+00 0.913D+00-0.217D+01-0.307D+00 0.470D+00-0.647D-01 + Coeff-Com: 0.248D+01-0.184D+01 0.908D+00 + Coeff: 0.814D+00-0.112D+01 0.575D+00-0.106D+01-0.119D+00 0.138D+01 + Coeff: 0.132D+00 0.913D+00-0.217D+01-0.307D+00 0.470D+00-0.647D-01 + Coeff: 0.248D+01-0.184D+01 0.908D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.23D-06 MaxDP=1.19D-04 DE= 2.10D-07 OVMax= 1.10D-04 + + Cycle 511 Pass 1 IDiag 3: + E= 89.1509484538865 Delta-E= 0.000000085598 Rises=F Damp=F + DIIS: error= 1.65D-05 at cycle 511 NSaved= 16. + NSaved=16 IEnMin= 2 EnMin= 89.1509442326224 IErMin=11 ErrMin= 1.62D-05 + ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-08 BMatP= 4.10D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.598D+00 0.669D+00 0.938D+00-0.305D+01-0.385D+00 0.348D+01 + Coeff-Com: -0.614D-01 0.135D+01-0.240D+01-0.974D-01 0.763D+00-0.187D-01 + Coeff-Com: -0.213D+01-0.917D+00 0.350D+00 0.310D+01 + Coeff: -0.598D+00 0.669D+00 0.938D+00-0.305D+01-0.385D+00 0.348D+01 + Coeff: -0.614D-01 0.135D+01-0.240D+01-0.974D-01 0.763D+00-0.187D-01 + Coeff: -0.213D+01-0.917D+00 0.350D+00 0.310D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.19D-06 MaxDP=7.05D-04 DE= 8.56D-08 OVMax= 6.49D-04 + + Cycle 512 Pass 1 IDiag 3: + E= 89.1509489516638 Delta-E= 0.000000497777 Rises=F Damp=F + DIIS: error= 1.34D-05 at cycle 512 NSaved= 17. + NSaved=17 IEnMin= 2 EnMin= 89.1509442326224 IErMin=17 ErrMin= 1.34D-05 + ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-08 BMatP= 3.94D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.395D+00-0.621D+00 0.703D+00-0.273D+01-0.295D+00 0.378D+01 + Coeff-Com: -0.829D-01 0.368D+00-0.179D+01 0.989D+00-0.495D+00-0.334D+00 + Coeff-Com: -0.544D+00-0.822D+00 0.119D+00 0.125D+01 0.110D+01 + Coeff: 0.395D+00-0.621D+00 0.703D+00-0.273D+01-0.295D+00 0.378D+01 + Coeff: -0.829D-01 0.368D+00-0.179D+01 0.989D+00-0.495D+00-0.334D+00 + Coeff: -0.544D+00-0.822D+00 0.119D+00 0.125D+01 0.110D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.35D-06 MaxDP=4.16D-04 DE= 4.98D-07 OVMax= 3.82D-04 + + >>>>>>>>>> Convergence criterion not met. + SCF Done: E(UPM6D3) = 89.1509489517 A.U. after 513 cycles + NFock=512 Conv=0.43D-05 -V/T= 1.1201 + = 0.0000 = 0.0000 = 0.5000 = 0.7556 S= 0.5028 + = 0.00000000000 + KE=-7.423628436538D+02 PE=-1.134284250934D+04 EE= 5.918664066051D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7556, after 0.7500 + Leave Link 502 at Tue May 4 23:05:41 2021, MaxMem= 100000000 cpu: 68.7 elap: 36.0 + (Enter /home/App/g16.b01/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Beta Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) + The electronic state is 2-A. + Alpha occ. eigenvalues -- -2.00141 -1.79619 -1.36326 -1.18620 -1.18617 + Alpha occ. eigenvalues -- -1.16519 -1.16243 -1.15967 -1.15734 -1.15349 + Alpha occ. eigenvalues -- -1.15188 -1.14090 -1.13460 -1.13224 -1.09839 + Alpha occ. eigenvalues -- -1.07961 -1.07079 -1.05851 -1.05398 -1.05326 + Alpha occ. eigenvalues -- -1.04894 -1.04521 -1.04308 -1.03928 -1.02305 + Alpha occ. eigenvalues -- -1.01813 -1.01381 -1.00750 -0.99497 -0.98789 + Alpha occ. eigenvalues -- -0.98366 -0.98087 -0.97901 -0.97366 -0.97339 + Alpha occ. eigenvalues -- -0.96717 -0.95783 -0.94422 -0.91408 -0.88761 + Alpha occ. eigenvalues -- -0.88696 -0.88404 -0.87645 -0.87350 -0.86961 + Alpha occ. eigenvalues -- -0.86676 -0.86443 -0.86324 -0.86092 -0.85383 + Alpha occ. eigenvalues -- -0.85109 -0.84807 -0.83576 -0.83475 -0.83421 + Alpha occ. eigenvalues -- -0.83155 -0.82638 -0.82505 -0.82346 -0.82017 + Alpha occ. eigenvalues -- -0.81903 -0.80708 -0.77891 -0.76956 -0.75886 + Alpha occ. eigenvalues -- -0.67904 -0.67088 -0.66386 -0.65865 -0.65607 + Alpha occ. eigenvalues -- -0.64765 -0.64659 -0.64530 -0.64293 -0.64106 + Alpha occ. eigenvalues -- -0.63948 -0.63605 -0.63461 -0.63448 -0.63381 + Alpha occ. eigenvalues -- -0.63189 -0.63085 -0.62819 -0.62218 -0.60951 + 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8337\H,0,8.89719,0.832119,12.8556\H,0,7.11417,1.08472,12.943\H,0,12.25 + 38,5.20057,11.6805\H,0,10.7463,5.38229,12.6936\H,0,12.1707,4.90012,14. + 6843\H,0,13.4605,4.30384,13.6366\H,0,10.9777,1.6331,12.8232\H,0,12.585 + 5,2.06161,12.3489\H,0,16.0673,1.17338,11.5057\H,0,15.9037,0.152602,10. + 0384\H,0,18.2242,-0.3868,10.1041\H,0,18.2968,0.2057,11.6346\H,0,18.061 + 2,2.66764,8.49299\H,0,18.0218,3.5596,10.1526\H,0,12.5744,1.00365,7.677 + 96\H,0,14.0936,1.60043,8.15254\H,0,14.6194,-1.0039,8.03616\H,0,12.8785 + ,-1.3001,8.06617\H,0,13.4209,0.298069,11.4482\H,0,12.006,-0.4992,10.79 + 08\H,0,10.5108,1.83729,9.20021\S,0,2.25875,6.06581,6.15355\S,0,4.14063 + ,6.17315,5.97153\S,0,4.95999,4.25573,6.26858\S,0,6.86805,4.05188,6.875 + 05\S,0,8.7219,3.2999,6.45078\S,0,8.75562,2.3685,7.58734\\Version=ES64L + -G16RevB.01\State=2-A\HF=89.150949\S2=0.755632\S2-1=0.\S2A=0.750024\RM + SD=4.348e-06\Dipole=-0.0573397,1.4733242,-2.9996743\PG=C01 [X(C33H65O2 + 2S6)]\\@ + + + A FOOL CAN ASK MORE QUESTIONS THAN + A WISE MAN CAN ANSWER. + Job cpu time: 0 days 0 hours 1 minutes 10.5 seconds. + Elapsed time: 0 days 0 hours 0 minutes 37.1 seconds. + File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 11 Scr= 2 + Normal termination of Gaussian 16 at Tue May 4 23:05:42 2021. + Initial command: + /home/App/g16.b01/g16/l1.exe "/home/***/deepmd/tmp/fp/40456a50-ffbd-432d-b2f5-df431ae9adf6/task.000.000027/Gau-23732.inp" -scrdir="/home/***/deepmd/tmp/fp/40456a50-ffbd-432d-b2f5-df431ae9adf6/task.000.000027/" + Entering Link 1 = /home/App/g16.b01/g16/l1.exe PID= 23747. + + Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision B.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 + 4-May-2021 + ****************************************** + %chk=83696cb8-ace5-11eb-8c2f-f48e38bfc5f8.chk + %nproc=2 + Will use up to 2 processors via shared memory. + ---------------------------------------------------------------------- + #pm6d3 force geom=printinputorient scf(maxcyc=512) geom=chk guess=read + ---------------------------------------------------------------------- + 1/10=7,29=2,30=1,38=1/1,3; + 2/9=2000,12=2,40=1/2; + 3/5=2,14=-4,25=1,41=3900000,71=1,116=-2,124=31/1,2,3; + 4/5=1,35=1/1; + 5/5=2,7=512,35=1,38=6/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/29=1/1,2,3,16; + 1/10=7,30=1/3; + 99//99; + Leave Link 1 at Tue May 4 23:05:42 2021, MaxMem= 0 cpu: 0.1 elap: 0.1 + (Enter /home/App/g16.b01/g16/l101.exe) + ----- + DPGEN + ----- + Structure from the checkpoint file: "83696cb8-ace5-11eb-8c2f-f48e38bfc5f8.chk" + Charge = 0 Multiplicity = 2 + Z-Matrix found in chk file. + C,0,13.1706,3.01189,5.15517 + C,0,12.1136,3.0273,4.22454 + C,0,11.3361,0.868697,6.25557 + C,0,9.68892,-3.3058,12.333 + C,0,10.9218,-2.3965,12.2848 + C,0,9.58198,-1.9103,10.48 + C,0,14.114,-0.7611,2.49876 + C,0,13.8768,0.251166,1.34225 + C,0,11.8534,-0.4935,2.15993 + C,0,9.64847,-1.7819,6.03896 + C,0,9.72969,-2.8678,4.96417 + C,0,11.8346,-2.363,5.77447 + C,0,16.5682,-0.0266,6.57782 + C,0,15.55,-0.294,5.52538 + C,0,17.6256,-0.2623,4.56216 + C,0,14.2847,6.28352,8.52646 + C,0,13.2725,5.89274,7.46009 + C,0,13.2794,4.31501,9.13597 + C,0,17.462,3.61043,5.24534 + C,0,16.2509,4.28143,5.80315 + C,0,18.1151,5.60261,6.24353 + C,0,8.5876,2.99169,10.8043 + C,0,8.38701,1.67361,10.0028 + C,0,8.01741,1.26163,12.2601 + C,0,11.6372,4.71952,12.4723 + C,0,12.3823,4.31935,13.7299 + C,0,11.6792,2.45129,12.7497 + C,0,16.5201,0.985962,10.517 + C,0,17.9558,0.537701,10.6617 + C,0,17.867,2.54657,9.62098 + C,0,13.3164,0.85258,8.4645 + C,0,13.6755,-0.6698,8.48476 + C,0,12.9745,0.018091,10.4885 + O,0,11.4171,1.27852,6.72062 + O,0,10.7228,-1.4418,11.157 + O,0,9.10458,-3.1808,10.9814 + O,0,12.4647,0.131432,0.962589 + O,0,12.8136,-1.4637,2.66744 + O,0,11.177,-3.1071,4.71208 + O,0,10.922,-1.6508,6.58252 + O,0,16.2038,-0.2387,4.2433 + O,0,17.7924,0.287349,5.83378 + O,0,12.9427,4.5029,7.77742 + O,0,14.2824,5.26973,9.54566 + O,0,16.7326,5.36721,6.67858 + O,0,18.6542,4.3673,5.71481 + O,0,7.90323,0.654479,10.9595 + O,0,8.16849,2.70673,12.1674 + O,0,11.8283,3.03498,14.0524 + O,0,11.1479,3.50574,11.9023 + O,0,18.787,1.62454,10.1999 + O,0,16.4737,2.20983,9.75965 + O,0,13.9061,-0.9101,9.89221 + O,0,12.739,1.20821,9.72889 + O,0,8.61548,3.79905,6.42657 + H,0,14.2585,2.88438,4.99016 + H,0,12.831,2.53269,5.99389 + H,0,11.8264,2.23742,3.38546 + H,0,11.2826,3.50593,4.71391 + H,0,9.05343,-2.9457,13.1756 + H,0,9.8154,-4.381,12.4923 + H,0,11.9192,-2.9427,12.14 + H,0,11.1569,-1.8015,13.2076 + H,0,9.82813,-2.1389,9.39287 + H,0,8.81331,-1.1001,10.4681 + H,0,14.4228,-0.226,3.39066 + H,0,14.8342,-1.5998,2.45639 + H,0,14.4402,0.042287,0.391728 + H,0,13.9868,1.32571,1.63799 + H,0,10.9649,-0.9654,1.73054 + H,0,11.4537,0.3006,2.83737 + H,0,8.80766,-2.0239,6.83175 + H,0,9.36638,-0.7722,5.77307 + H,0,9.27699,-2.6643,4.01132 + H,0,9.3661,-3.852,5.27825 + H,0,12.4689,-1.6575,5.18696 + H,0,12.4277,-2.9451,6.51559 + H,0,16.7299,-0.8742,7.27785 + H,0,16.3389,0.860955,7.18233 + H,0,14.7264,0.438859,5.40664 + H,0,15.1463,-1.3653,5.57071 + H,0,18.1241,0.43008,3.76596 + H,0,18.0108,-1.2924,4.37098 + H,0,13.9532,7.20382,9.03934 + H,0,15.3563,6.39122,8.23216 + H,0,13.553,5.79085,6.38027 + H,0,12.3224,6.49729,7.51849 + H,0,13.8207,3.3596,9.20544 + H,0,12.5181,4.45373,9.90246 + H,0,17.3606,3.548,4.13228 + H,0,17.6644,2.56261,5.56518 + H,0,15.6485,3.63105,6.46619 + H,0,15.6048,4.75324,4.98569 + H,0,18.6863,5.88726,7.15401 + H,0,18.2164,6.42071,5.52829 + H,0,8.0135,3.84232,10.3314 + H,0,9.67127,3.28342,10.7809 + H,0,9.26289,1.36657,9.38232 + H,0,7.59592,1.61073,9.18337 + H,0,8.89719,0.832119,12.8556 + H,0,7.11417,1.08472,12.943 + H,0,12.2538,5.20057,11.6805 + H,0,10.7463,5.38229,12.6936 + H,0,12.1707,4.90012,14.6843 + H,0,13.4605,4.30384,13.6366 + H,0,10.9777,1.6331,12.8232 + H,0,12.5855,2.06161,12.3489 + H,0,16.0673,1.17338,11.5057 + H,0,15.9037,0.152602,10.0384 + H,0,18.2242,-0.3868,10.1041 + H,0,18.2968,0.2057,11.6346 + H,0,18.0612,2.66764,8.49299 + H,0,18.0218,3.5596,10.1526 + H,0,12.5744,1.00365,7.67796 + H,0,14.0936,1.60043,8.15254 + H,0,14.6194,-1.0039,8.03616 + H,0,12.8785,-1.3001,8.06617 + H,0,13.4209,0.298069,11.4482 + H,0,12.006,-0.4992,10.7908 + H,0,10.5108,1.83729,9.20021 + S,0,2.25875,6.06581,6.15355 + S,0,4.14063,6.17315,5.97153 + S,0,4.95999,4.25573,6.26858 + S,0,6.86805,4.05188,6.87505 + S,0,8.7219,3.2999,6.45078 + S,0,8.75562,2.3685,7.58734 + Recover connectivity data from disk. + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 + NAtoms= 126 NQM= 126 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 12 12 12 12 12 12 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 + NucSpn= 0 0 0 0 0 0 0 0 0 0 + AtZEff= 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 + + Atom 11 12 13 14 15 16 17 18 19 20 + IAtWgt= 12 12 12 12 12 12 12 12 12 12 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 + NucSpn= 0 0 0 0 0 0 0 0 0 0 + AtZEff= 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 + + Atom 21 22 23 24 25 26 27 28 29 30 + IAtWgt= 12 12 12 12 12 12 12 12 12 12 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 + NucSpn= 0 0 0 0 0 0 0 0 0 0 + AtZEff= 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 + + Atom 31 32 33 34 35 36 37 38 39 40 + IAtWgt= 12 12 12 16 16 16 16 16 16 16 + AtmWgt= 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 + NucSpn= 0 0 0 0 0 0 0 0 0 0 + AtZEff= 3.9000000 3.9000000 3.9000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 6.0000000 6.0000000 6.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 + + Atom 41 42 43 44 45 46 47 48 49 50 + IAtWgt= 16 16 16 16 16 16 16 16 16 16 + AtmWgt= 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 + NucSpn= 0 0 0 0 0 0 0 0 0 0 + AtZEff= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 + + Atom 51 52 53 54 55 56 57 58 59 60 + IAtWgt= 16 16 16 16 16 1 1 1 1 1 + AtmWgt= 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 1 1 1 1 1 + AtZEff= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 61 62 63 64 65 66 67 68 69 70 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 1 1 1 1 + AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 71 72 73 74 75 76 77 78 79 80 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 1 1 1 1 + AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 81 82 83 84 85 86 87 88 89 90 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 1 1 1 1 + AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 91 92 93 94 95 96 97 98 99 100 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 1 1 1 1 + AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 101 102 103 104 105 106 107 108 109 110 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 1 1 1 1 + AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 111 112 113 114 115 116 117 118 119 120 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 1 1 1 1 + AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 121 122 123 124 125 126 + IAtWgt= 32 32 32 32 32 32 + AtmWgt= 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 + NucSpn= 0 0 0 0 0 0 + AtZEff= 192.0000000 192.0000000 192.0000000 192.0000000 192.0000000 192.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 16.0000000 16.0000000 16.0000000 16.0000000 16.0000000 16.0000000 + Leave Link 101 at Tue May 4 23:05:42 2021, MaxMem= 100000000 cpu: 0.2 elap: 0.1 + (Enter /home/App/g16.b01/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue May 4 23:05:42 2021, MaxMem= 100000000 cpu: 0.1 elap: 0.0 + (Enter /home/App/g16.b01/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 13.170600 3.011890 5.155170 + 2 6 0 12.113600 3.027300 4.224540 + 3 6 0 11.336100 0.868697 6.255570 + 4 6 0 9.688920 -3.305800 12.333000 + 5 6 0 10.921800 -2.396500 12.284800 + 6 6 0 9.581980 -1.910300 10.480000 + 7 6 0 14.114000 -0.761100 2.498760 + 8 6 0 13.876800 0.251166 1.342250 + 9 6 0 11.853400 -0.493500 2.159930 + 10 6 0 9.648470 -1.781900 6.038960 + 11 6 0 9.729690 -2.867800 4.964170 + 12 6 0 11.834600 -2.363000 5.774470 + 13 6 0 16.568200 -0.026600 6.577820 + 14 6 0 15.550000 -0.294000 5.525380 + 15 6 0 17.625600 -0.262300 4.562160 + 16 6 0 14.284700 6.283520 8.526460 + 17 6 0 13.272500 5.892740 7.460090 + 18 6 0 13.279400 4.315010 9.135970 + 19 6 0 17.462000 3.610430 5.245340 + 20 6 0 16.250900 4.281430 5.803150 + 21 6 0 18.115100 5.602610 6.243530 + 22 6 0 8.587600 2.991690 10.804300 + 23 6 0 8.387010 1.673610 10.002800 + 24 6 0 8.017410 1.261630 12.260100 + 25 6 0 11.637200 4.719520 12.472300 + 26 6 0 12.382300 4.319350 13.729900 + 27 6 0 11.679200 2.451290 12.749700 + 28 6 0 16.520100 0.985962 10.517000 + 29 6 0 17.955800 0.537701 10.661700 + 30 6 0 17.867000 2.546570 9.620980 + 31 6 0 13.316400 0.852580 8.464500 + 32 6 0 13.675500 -0.669800 8.484760 + 33 6 0 12.974500 0.018091 10.488500 + 34 8 0 11.417100 1.278520 6.720620 + 35 8 0 10.722800 -1.441800 11.157000 + 36 8 0 9.104580 -3.180800 10.981400 + 37 8 0 12.464700 0.131432 0.962589 + 38 8 0 12.813600 -1.463700 2.667440 + 39 8 0 11.177000 -3.107100 4.712080 + 40 8 0 10.922000 -1.650800 6.582520 + 41 8 0 16.203800 -0.238700 4.243300 + 42 8 0 17.792400 0.287349 5.833780 + 43 8 0 12.942700 4.502900 7.777420 + 44 8 0 14.282400 5.269730 9.545660 + 45 8 0 16.732600 5.367210 6.678580 + 46 8 0 18.654200 4.367300 5.714810 + 47 8 0 7.903230 0.654479 10.959500 + 48 8 0 8.168490 2.706730 12.167400 + 49 8 0 11.828300 3.034980 14.052400 + 50 8 0 11.147900 3.505740 11.902300 + 51 8 0 18.787000 1.624540 10.199900 + 52 8 0 16.473700 2.209830 9.759650 + 53 8 0 13.906100 -0.910100 9.892210 + 54 8 0 12.739000 1.208210 9.728890 + 55 8 0 8.615480 3.799050 6.426570 + 56 1 0 14.258500 2.884380 4.990160 + 57 1 0 12.831000 2.532690 5.993890 + 58 1 0 11.826400 2.237420 3.385460 + 59 1 0 11.282600 3.505930 4.713910 + 60 1 0 9.053430 -2.945700 13.175600 + 61 1 0 9.815400 -4.381000 12.492300 + 62 1 0 11.919200 -2.942700 12.140000 + 63 1 0 11.156900 -1.801500 13.207600 + 64 1 0 9.828130 -2.138900 9.392870 + 65 1 0 8.813310 -1.100100 10.468100 + 66 1 0 14.422800 -0.226000 3.390660 + 67 1 0 14.834200 -1.599800 2.456390 + 68 1 0 14.440200 0.042287 0.391728 + 69 1 0 13.986800 1.325710 1.637990 + 70 1 0 10.964900 -0.965400 1.730540 + 71 1 0 11.453700 0.300600 2.837370 + 72 1 0 8.807660 -2.023900 6.831750 + 73 1 0 9.366380 -0.772200 5.773070 + 74 1 0 9.276990 -2.664300 4.011320 + 75 1 0 9.366100 -3.852000 5.278250 + 76 1 0 12.468900 -1.657500 5.186960 + 77 1 0 12.427700 -2.945100 6.515590 + 78 1 0 16.729900 -0.874200 7.277850 + 79 1 0 16.338900 0.860955 7.182330 + 80 1 0 14.726400 0.438859 5.406640 + 81 1 0 15.146300 -1.365300 5.570710 + 82 1 0 18.124100 0.430080 3.765960 + 83 1 0 18.010800 -1.292400 4.370980 + 84 1 0 13.953200 7.203820 9.039340 + 85 1 0 15.356300 6.391220 8.232160 + 86 1 0 13.553000 5.790850 6.380270 + 87 1 0 12.322400 6.497290 7.518490 + 88 1 0 13.820700 3.359600 9.205440 + 89 1 0 12.518100 4.453730 9.902460 + 90 1 0 17.360600 3.548000 4.132280 + 91 1 0 17.664400 2.562610 5.565180 + 92 1 0 15.648500 3.631050 6.466190 + 93 1 0 15.604800 4.753240 4.985690 + 94 1 0 18.686300 5.887260 7.154010 + 95 1 0 18.216400 6.420710 5.528290 + 96 1 0 8.013500 3.842320 10.331400 + 97 1 0 9.671270 3.283420 10.780900 + 98 1 0 9.262890 1.366570 9.382320 + 99 1 0 7.595920 1.610730 9.183370 + 100 1 0 8.897190 0.832119 12.855600 + 101 1 0 7.114170 1.084720 12.943000 + 102 1 0 12.253800 5.200570 11.680500 + 103 1 0 10.746300 5.382290 12.693600 + 104 1 0 12.170700 4.900120 14.684300 + 105 1 0 13.460500 4.303840 13.636600 + 106 1 0 10.977700 1.633100 12.823200 + 107 1 0 12.585500 2.061610 12.348900 + 108 1 0 16.067300 1.173380 11.505700 + 109 1 0 15.903700 0.152602 10.038400 + 110 1 0 18.224200 -0.386800 10.104100 + 111 1 0 18.296800 0.205700 11.634600 + 112 1 0 18.061200 2.667640 8.492990 + 113 1 0 18.021800 3.559600 10.152600 + 114 1 0 12.574400 1.003650 7.677960 + 115 1 0 14.093600 1.600430 8.152540 + 116 1 0 14.619400 -1.003900 8.036160 + 117 1 0 12.878500 -1.300100 8.066170 + 118 1 0 13.420900 0.298069 11.448200 + 119 1 0 12.006000 -0.499200 10.790800 + 120 1 0 10.510800 1.837290 9.200210 + 121 16 0 2.258750 6.065810 6.153550 + 122 16 0 4.140630 6.173150 5.971530 + 123 16 0 4.959990 4.255730 6.268580 + 124 16 0 6.868050 4.051880 6.875050 + 125 16 0 8.721900 3.299900 6.450780 + 126 16 0 8.755620 2.368500 7.587340 + --------------------------------------------------------------------- + Stoichiometry C33H65O22S6(2) + Framework group C1[X(C33H65O22S6)] + Deg. of freedom 372 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.94D-15 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.366977 -2.417388 -1.564198 + 2 6 0 0.421220 -3.451300 -1.422329 + 3 6 0 -0.097740 -1.585324 0.952113 + 4 6 0 -1.444945 4.145309 5.687054 + 5 6 0 -0.419866 4.255485 4.552939 + 6 6 0 -1.652786 2.339170 4.242363 + 7 6 0 3.292966 -5.087356 1.803859 + 8 6 0 2.968763 -6.227496 0.797164 + 9 6 0 1.066966 -5.648980 1.965822 + 10 6 0 -1.193052 -2.064333 3.866134 + 11 6 0 -0.794938 -3.160867 4.856118 + 12 6 0 1.080141 -2.120696 3.993461 + 13 6 0 5.153201 -0.753964 0.822761 + 14 6 0 4.313365 -1.914461 1.227464 + 15 6 0 6.422408 -2.656233 0.738971 + 16 6 0 1.480050 1.159157 -4.805482 + 17 6 0 0.672054 -0.018716 -4.281880 + 18 6 0 0.835544 1.594877 -2.648650 + 19 6 0 5.423816 -1.863785 -2.984788 + 20 6 0 4.055738 -1.411976 -3.375156 + 21 6 0 5.567869 -0.736971 -5.009941 + 22 6 0 -3.633383 2.723558 -0.345986 + 23 6 0 -3.489552 1.861739 0.941085 + 24 6 0 -3.981383 4.053569 1.537507 + 25 6 0 -1.162792 4.755177 -2.545164 + 26 6 0 -0.475237 6.068922 -2.231779 + 27 6 0 -0.694572 4.958994 -0.317427 + 28 6 0 4.530793 3.190929 0.051292 + 29 6 0 6.006842 3.468183 0.217189 + 30 6 0 5.617126 2.492011 -1.788241 + 31 6 0 1.627524 0.814775 0.698717 + 32 6 0 2.280205 0.820856 2.120327 + 33 6 0 1.269280 2.763344 1.690978 + 34 8 0 -0.144731 -1.100873 0.559830 + 35 8 0 -0.698024 3.145900 3.596678 + 36 8 0 -1.911803 2.745494 5.606656 + 37 8 0 1.651551 -6.754979 1.170284 + 38 8 0 2.149301 -5.077799 2.755216 + 39 8 0 0.688227 -3.269821 4.793904 + 40 8 0 -0.028770 -1.387873 3.517750 + 41 8 0 5.061318 -3.119458 0.976882 + 42 8 0 6.354750 -1.356419 0.236118 + 43 8 0 0.598273 0.215881 -2.839437 + 44 8 0 1.583996 2.137980 -3.757796 + 45 8 0 4.225498 -0.455403 -4.485779 + 46 8 0 6.390679 -1.248342 -3.934000 + 47 8 0 -3.848168 2.728455 2.084826 + 48 8 0 -4.114215 4.025643 0.087918 + 49 8 0 -0.789240 6.289018 -0.848490 + 50 8 0 -1.343294 4.097132 -1.291381 + 51 8 0 6.643864 3.131640 -1.034335 + 52 8 0 4.312552 2.474431 -1.178580 + 53 8 0 2.419853 2.235727 2.385801 + 54 8 0 0.873587 2.023907 0.531016 + 55 8 0 -3.353056 -1.598171 -1.376135 + 56 1 0 2.469040 -2.473191 -1.660930 + 57 1 0 1.052182 -1.634881 -0.983681 + 58 1 0 0.378533 -4.341670 -0.637556 + 59 1 0 -0.531232 -3.034682 -1.702322 + 60 1 0 -2.216483 4.929295 5.503781 + 61 1 0 -1.121700 4.280586 6.723703 + 62 1 0 0.675742 4.196332 4.884981 + 63 1 0 -0.396951 5.217137 3.973665 + 64 1 0 -1.264076 1.276259 4.359937 + 65 1 0 -2.563279 2.275088 3.598690 + 66 1 0 3.402658 -4.150813 1.267175 + 67 1 0 4.167028 -5.083194 2.482017 + 68 1 0 3.649981 -7.121135 0.840685 + 69 1 0 2.833177 -5.885996 -0.260759 + 70 1 0 0.335503 -6.183586 2.578729 + 71 1 0 0.454238 -4.990192 1.302616 + 72 1 0 -2.039715 -1.371345 4.309948 + 73 1 0 -1.644861 -2.323864 2.918359 + 74 1 0 -1.186875 -4.148042 4.694428 + 75 1 0 -0.982471 -2.919353 5.907781 + 76 1 0 1.613296 -2.615392 3.147141 + 77 1 0 1.704750 -1.342206 4.487105 + 78 1 0 5.414078 -0.069867 1.658566 + 79 1 0 4.694870 -0.146906 0.030815 + 80 1 0 3.374884 -2.093032 0.664556 + 81 1 0 4.129581 -1.947181 2.357891 + 82 1 0 6.845513 -3.372868 -0.079102 + 83 1 0 7.022134 -2.841082 1.662114 + 84 1 0 0.924182 1.665660 -5.614405 + 85 1 0 2.531431 0.981055 -5.136264 + 86 1 0 1.068234 -1.066547 -4.294711 + 87 1 0 -0.380911 -0.038596 -4.684931 + 88 1 0 1.547884 1.687789 -1.815236 + 89 1 0 -0.007214 2.282749 -2.594606 + 90 1 0 5.442818 -2.982829 -2.963346 + 91 1 0 5.800423 -1.560147 -1.981214 + 92 1 0 3.535519 -0.837044 -2.585012 + 93 1 0 3.408724 -2.275543 -3.754518 + 94 1 0 5.981777 0.236758 -5.351703 + 95 1 0 5.570814 -1.409979 -5.869109 + 96 1 0 -4.318556 2.222693 -1.091955 + 97 1 0 -2.632683 2.822186 -0.844850 + 98 1 0 -2.515225 1.325201 1.037264 + 99 1 0 -4.170866 0.963236 1.113559 + 100 1 0 -3.093918 4.722083 1.817876 + 101 1 0 -4.891538 4.633051 1.923915 + 102 1 0 -0.582674 4.048023 -3.179158 + 103 1 0 -2.185092 4.905312 -3.008092 + 104 1 0 -0.888099 7.015307 -2.708063 + 105 1 0 0.588181 6.087167 -2.432453 + 106 1 0 -1.222052 4.931990 0.624897 + 107 1 0 0.305141 4.641201 -0.134527 + 108 1 0 3.958110 4.133237 0.009197 + 109 1 0 4.141621 2.623391 0.962303 + 110 1 0 6.506248 2.910559 1.040175 + 111 1 0 6.313641 4.459415 0.527629 + 112 1 0 5.889126 1.394868 -2.005098 + 113 1 0 5.515192 3.070556 -2.782075 + 114 1 0 0.948190 -0.038761 0.653843 + 115 1 0 2.265475 0.610197 -0.202285 + 116 1 0 3.310000 0.461305 2.238892 + 117 1 0 1.668624 0.301122 2.871026 + 118 1 0 1.557753 3.772936 1.380831 + 119 1 0 0.399584 2.946287 2.403108 + 120 1 0 -1.375114 1.289067 0.322518 + 121 16 0 -9.979642 -2.450785 -2.367174 + 122 16 0 -8.148622 -2.433482 -2.850074 + 123 16 0 -6.994311 -2.117935 -1.116844 + 124 16 0 -5.150207 -1.324576 -1.257971 + 125 16 0 -3.151761 -1.579884 -0.906872 + 126 16 0 -3.040276 -0.477901 0.059366 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0313286 0.0209685 0.0191354 + Leave Link 202 at Tue May 4 23:05:42 2021, MaxMem= 100000000 cpu: 0.0 elap: 0.0 + (Enter /home/App/g16.b01/g16/l301.exe) + Standard basis: VSTO-6G (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 + EC= 5683.371555473 ECS= 32.013707159 EG= 1.394212152 + EHC= 85.293078298 EAt= -436.580545565 AtH= 17.106830160 + EPDDG= 0.000000000 ECC= 5802.072553082 EAtT= 453.687375725 + There are 345 symmetry adapted cartesian basis functions of A symmetry. + There are 339 symmetry adapted basis functions of A symmetry. + 339 basis functions, 2070 primitive gaussians, 345 cartesian basis functions + 183 alpha electrons 182 beta electrons + nuclear repulsion energy 6255.7599288065 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 + Integral buffers will be 131072 words long. + Regular integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D3 Dispersion energy= -0.0676929131 Hartrees. + Nuclear repulsion after empirical dispersion term = 6255.6922358934 Hartrees. + Leave Link 301 at Tue May 4 23:05:42 2021, MaxMem= 100000000 cpu: 0.1 elap: 0.1 + (Enter /home/App/g16.b01/g16/l302.exe) + Do NDO integrals. + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 339 RedAO= F EigKep= 0.00D+00 NBF= 339 + NBsUse= 339 1.00D-04 EigRej= 0.00D+00 NBFU= 339 + Leave Link 302 at Tue May 4 23:05:43 2021, MaxMem= 100000000 cpu: 0.5 elap: 0.3 + (Enter /home/App/g16.b01/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue May 4 23:05:43 2021, MaxMem= 100000000 cpu: 0.1 elap: 0.1 + (Enter /home/App/g16.b01/g16/l401.exe) + Initial guess from the checkpoint file: "83696cb8-ace5-11eb-8c2f-f48e38bfc5f8.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=0 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7556 S= 0.5028 + Leave Link 401 at Tue May 4 23:05:43 2021, MaxMem= 100000000 cpu: 0.4 elap: 0.2 + (Enter /home/App/g16.b01/g16/l502.exe) + Keep J ints in memory in canonical form, NReq=2242629. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 2000 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 885 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Overlap will be assumed to be unity. + NGot= 100000000 LenX= 99303152 LenY= 99183686 + Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= 89.1509492241794 + DIIS: error= 1.16D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= 89.1509492241794 IErMin= 1 ErrMin= 1.16D-05 + ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-08 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + RMSDP=1.05D-06 MaxDP=7.32D-05 OVMax= 0.00D+00 + + Cycle 2 Pass 1 IDiag 3: + E= 89.1509491382139 Delta-E= -0.000000085965 Rises=F Damp=F + DIIS: error= 1.38D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= 89.1509491382139 IErMin= 1 ErrMin= 1.16D-05 + ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-08 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.231D-01 0.102D+01 + Coeff: -0.231D-01 0.102D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.06D-06 MaxDP=8.58D-05 DE=-8.60D-08 OVMax= 1.08D-04 + + Cycle 3 Pass 1 IDiag 3: + E= 89.1509490525787 Delta-E= -0.000000085635 Rises=F Damp=F + DIIS: error= 1.60D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= 89.1509490525787 IErMin= 1 ErrMin= 1.16D-05 + ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-08 BMatP= 3.01D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.139D+00 0.241D+01-0.127D+01 + Coeff: -0.139D+00 0.241D+01-0.127D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.29D-06 MaxDP=1.14D-04 DE=-8.56D-08 OVMax= 1.41D-04 + + Cycle 4 Pass 1 IDiag 3: + E= 89.1509491538673 Delta-E= 0.000000101289 Rises=F Damp=F + DIIS: error= 1.31D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin= 89.1509490525787 IErMin= 1 ErrMin= 1.16D-05 + ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 3.01D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.278D+00 0.684D+00-0.142D+01 0.202D+01 + Coeff: -0.278D+00 0.684D+00-0.142D+01 0.202D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.06D-07 MaxDP=6.75D-05 DE= 1.01D-07 OVMax= 1.13D-04 + + Cycle 5 Pass 1 IDiag 3: + E= 89.1509491863490 Delta-E= 0.000000032482 Rises=F Damp=F + DIIS: error= 1.16D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 3 EnMin= 89.1509490525787 IErMin= 5 ErrMin= 1.16D-05 + ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-08 BMatP= 2.94D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.150D+00-0.101D+01 0.909D-02-0.102D-01 0.217D+01 + Coeff: -0.150D+00-0.101D+01 0.909D-02-0.102D-01 0.217D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.20D-06 MaxDP=1.13D-04 DE= 3.25D-08 OVMax= 2.33D-04 + + Cycle 6 Pass 1 IDiag 3: + E= 89.1509491487832 Delta-E= -0.000000037566 Rises=F Damp=F + DIIS: error= 1.09D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 3 EnMin= 89.1509490525787 IErMin= 6 ErrMin= 1.09D-05 + ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-08 BMatP= 2.75D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.148D+00-0.581D+00-0.145D+00 0.701D-01 0.151D+01 0.298D+00 + Coeff: -0.148D+00-0.581D+00-0.145D+00 0.701D-01 0.151D+01 0.298D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.19D-07 MaxDP=1.36D-05 DE=-3.76D-08 OVMax= 3.31D-05 + + Cycle 7 Pass 1 IDiag 3: + E= 89.1509491350944 Delta-E= -0.000000013689 Rises=F Damp=F + DIIS: error= 1.11D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 3 EnMin= 89.1509490525787 IErMin= 6 ErrMin= 1.09D-05 + ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-08 BMatP= 2.68D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.113D+00-0.600D+00-0.122D+00 0.372D-01 0.149D+01-0.556D-01 + Coeff-Com: 0.360D+00 + Coeff: -0.113D+00-0.600D+00-0.122D+00 0.372D-01 0.149D+01-0.556D-01 + Coeff: 0.360D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.35D-08 MaxDP=5.94D-06 DE=-1.37D-08 OVMax= 1.38D-05 + + Cycle 8 Pass 1 IDiag 3: + E= 89.1509491300221 Delta-E= -0.000000005072 Rises=F Damp=F + DIIS: error= 1.12D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 3 EnMin= 89.1509490525787 IErMin= 6 ErrMin= 1.09D-05 + ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-08 BMatP= 2.67D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.135D+00-0.491D+00-0.172D+00 0.382D-01 0.134D+01-0.137D-01 + Coeff-Com: 0.306D+01-0.263D+01 + Coeff: -0.135D+00-0.491D+00-0.172D+00 0.382D-01 0.134D+01-0.137D-01 + Coeff: 0.306D+01-0.263D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.28D-07 MaxDP=1.46D-05 DE=-5.07D-09 OVMax= 1.75D-05 + + Cycle 9 Pass 1 IDiag 3: + E= 89.1509491383204 Delta-E= 0.000000008298 Rises=F Damp=F + DIIS: error= 1.09D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 3 EnMin= 89.1509490525787 IErMin= 6 ErrMin= 1.09D-05 + ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-08 BMatP= 2.67D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 19.26 CofMax= 10.00 Det=-6.24D-12 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 18.94 CofMax= 10.00 Det=-6.30D-12 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 18.52 CofMax= 10.00 Det=-6.99D-12 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 17.87 CofMax= 10.00 Det=-7.42D-12 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 17.22 CofMax= 10.00 Det=-7.80D-12 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 16.60 CofMax= 10.00 Det=-8.60D-12 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 16.54 CofMax= 10.00 Det=-1.08D-11 + Inversion failed. Reducing to 2 matrices. + Large coefficients: NSaved= 2 BigCof= 15.78 CofMax= 10.00 Det=-1.13D-11 + Coeff-Com: -0.148D+02 0.158D+02 + Coeff: -0.148D+02 0.158D+02 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.41D-06 MaxDP=1.78D-04 DE= 8.30D-09 OVMax= 2.13D-04 + + Cycle 10 Pass 1 IDiag 3: + E= 89.1509491861862 Delta-E= 0.000000047866 Rises=F Damp=F + DIIS: error= 9.81D-06 at cycle 10 NSaved= 3. + NSaved= 3 IEnMin= 1 EnMin= 89.1509491300221 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 9.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-08 BMatP= 2.65D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.246D+01 0.232D+01 0.113D+01 + Coeff: -0.246D+01 0.232D+01 0.113D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.43D-07 MaxDP=4.67D-05 DE= 4.79D-08 OVMax= 9.57D-05 + + Cycle 11 Pass 1 IDiag 3: + E= 89.1509491462157 Delta-E= -0.000000039970 Rises=F Damp=F + DIIS: error= 9.95D-06 at cycle 11 NSaved= 4. + NSaved= 4 IEnMin= 1 EnMin= 89.1509491300221 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 9.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-08 BMatP= 2.36D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.248D+01 0.240D+01 0.109D+00 0.970D+00 + Coeff: -0.248D+01 0.240D+01 0.109D+00 0.970D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.42D-07 MaxDP=5.12D-05 DE=-4.00D-08 OVMax= 1.02D-04 + + Cycle 12 Pass 1 IDiag 3: + E= 89.1509491039824 Delta-E= -0.000000042233 Rises=F Damp=F + DIIS: error= 1.01D-05 at cycle 12 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= 89.1509491039824 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-08 BMatP= 2.31D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.131D+01 0.904D+00-0.711D-01 0.276D+01-0.129D+01 + Coeff: -0.131D+01 0.904D+00-0.711D-01 0.276D+01-0.129D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.34D-07 MaxDP=3.70D-05 DE=-4.22D-08 OVMax= 4.28D-05 + + Cycle 13 Pass 1 IDiag 3: + E= 89.1509491403021 Delta-E= 0.000000036320 Rises=F Damp=F + DIIS: error= 1.01D-05 at cycle 13 NSaved= 6. + NSaved= 6 IEnMin= 5 EnMin= 89.1509491039824 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-08 BMatP= 2.31D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.130D+01-0.152D+01 0.743D-01 0.471D+00-0.230D+01 0.298D+01 + Coeff: 0.130D+01-0.152D+01 0.743D-01 0.471D+00-0.230D+01 0.298D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.71D-07 MaxDP=6.99D-05 DE= 3.63D-08 OVMax= 8.34D-05 + + Cycle 14 Pass 1 IDiag 3: + E= 89.1509491577472 Delta-E= 0.000000017445 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 14 NSaved= 7. + NSaved= 7 IEnMin= 5 EnMin= 89.1509491039824 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 2.29D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.138D+01-0.140D+01-0.302D+00 0.456D+00-0.117D+01-0.301D-01 + Coeff-Com: 0.206D+01 + Coeff: 0.138D+01-0.140D+01-0.302D+00 0.456D+00-0.117D+01-0.301D-01 + Coeff: 0.206D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.25D-07 MaxDP=8.96D-05 DE= 1.74D-08 OVMax= 1.08D-04 + + Cycle 15 Pass 1 IDiag 3: + E= 89.1509491389279 Delta-E= -0.000000018819 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 15 NSaved= 8. + NSaved= 8 IEnMin= 5 EnMin= 89.1509491039824 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-08 BMatP= 2.22D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.812D+00-0.845D+00-0.141D+00 0.276D+00-0.981D+00 0.316D+00 + Coeff-Com: 0.101D+01 0.554D+00 + Coeff: 0.812D+00-0.845D+00-0.141D+00 0.276D+00-0.981D+00 0.316D+00 + Coeff: 0.101D+01 0.554D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.86D-07 MaxDP=2.16D-05 DE=-1.88D-08 OVMax= 2.62D-05 + + Cycle 16 Pass 1 IDiag 3: + E= 89.1509491230545 Delta-E= -0.000000015873 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 16 NSaved= 9. + NSaved= 9 IEnMin= 5 EnMin= 89.1509491039824 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-08 BMatP= 2.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.240D+00 0.180D+00 0.571D-01 0.847D-01-0.447D+00-0.766D-01 + Coeff-Com: 0.472D+00-0.294D+00 0.126D+01 + Coeff: -0.240D+00 0.180D+00 0.571D-01 0.847D-01-0.447D+00-0.766D-01 + Coeff: 0.472D+00-0.294D+00 0.126D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.35D-07 MaxDP=6.10D-05 DE=-1.59D-08 OVMax= 7.40D-05 + + Cycle 17 Pass 1 IDiag 3: + E= 89.1509490884755 Delta-E= -0.000000034579 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 17 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= 89.1509490884755 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-08 BMatP= 2.14D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.202D+00-0.310D+00 0.125D+00 0.270D-01-0.194D+00-0.494D+00 + Coeff-Com: 0.402D+00-0.121D+00 0.201D+01-0.650D+00 + Coeff: 0.202D+00-0.310D+00 0.125D+00 0.270D-01-0.194D+00-0.494D+00 + Coeff: 0.402D+00-0.121D+00 0.201D+01-0.650D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.44D-07 MaxDP=1.13D-05 DE=-3.46D-08 OVMax= 9.97D-06 + + Cycle 18 Pass 1 IDiag 3: + E= 89.1509490969611 Delta-E= 0.000000008486 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 18 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= 89.1509490884755 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-08 BMatP= 2.14D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.434D+00-0.540D+00 0.114D+00 0.130D+00-0.198D+00-0.445D+00 + Coeff-Com: 0.532D+00-0.107D+00 0.778D+00-0.641D+00 0.945D+00 + Coeff: 0.434D+00-0.540D+00 0.114D+00 0.130D+00-0.198D+00-0.445D+00 + Coeff: 0.532D+00-0.107D+00 0.778D+00-0.641D+00 0.945D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.56D-07 MaxDP=1.98D-05 DE= 8.49D-09 OVMax= 1.88D-05 + + Cycle 19 Pass 1 IDiag 3: + E= 89.1509490798462 Delta-E= -0.000000017115 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 19 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= 89.1509490798462 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-08 BMatP= 2.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.795D+00-0.917D+00 0.141D+00 0.664D-01-0.356D-01-0.590D+00 + Coeff-Com: 0.548D+00-0.104D+00 0.561D+00-0.423D+00 0.298D+01-0.202D+01 + Coeff: 0.795D+00-0.917D+00 0.141D+00 0.664D-01-0.356D-01-0.590D+00 + Coeff: 0.548D+00-0.104D+00 0.561D+00-0.423D+00 0.298D+01-0.202D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.90D-07 MaxDP=2.36D-05 DE=-1.71D-08 OVMax= 2.19D-05 + + Cycle 20 Pass 1 IDiag 3: + E= 89.1509490995622 Delta-E= 0.000000019716 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 20 NSaved= 13. + NSaved=13 IEnMin=12 EnMin= 89.1509490798462 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-08 BMatP= 2.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.700D+00-0.808D+00 0.819D-01 0.250D+00-0.149D+00-0.366D+00 + Coeff-Com: 0.345D+00-0.165D+00 0.606D+00-0.473D+00-0.125D+01-0.217D+01 + Coeff-Com: 0.440D+01 + Coeff: 0.700D+00-0.808D+00 0.819D-01 0.250D+00-0.149D+00-0.366D+00 + Coeff: 0.345D+00-0.165D+00 0.606D+00-0.473D+00-0.125D+01-0.217D+01 + Coeff: 0.440D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.38D-07 MaxDP=2.03D-05 DE= 1.97D-08 OVMax= 1.83D-05 + + Cycle 21 Pass 1 IDiag 3: + E= 89.1509491155475 Delta-E= 0.000000015985 Rises=F Damp=F + DIIS: error= 1.01D-05 at cycle 21 NSaved= 14. + NSaved=14 IEnMin=12 EnMin= 89.1509490798462 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 2.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.675D+00-0.817D+00 0.133D+00 0.317D+00-0.279D+00-0.275D+00 + Coeff-Com: 0.255D+00-0.199D+00 0.885D+00-0.466D+00-0.156D+01 0.260D+00 + Coeff-Com: -0.301D+01 0.507D+01 + Coeff: 0.675D+00-0.817D+00 0.133D+00 0.317D+00-0.279D+00-0.275D+00 + Coeff: 0.255D+00-0.199D+00 0.885D+00-0.466D+00-0.156D+01 0.260D+00 + Coeff: -0.301D+01 0.507D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.56D-07 MaxDP=5.61D-05 DE= 1.60D-08 OVMax= 5.06D-05 + + Cycle 22 Pass 1 IDiag 3: + E= 89.1509491579473 Delta-E= 0.000000042400 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 22 NSaved= 15. + NSaved=15 IEnMin=12 EnMin= 89.1509490798462 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-08 BMatP= 2.12D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.668D+00-0.813D+00 0.916D-01 0.358D+00-0.238D+00-0.385D+00 + Coeff-Com: 0.328D+00-0.151D+00 0.571D+00-0.176D+00 0.138D+01 0.792D-01 + Coeff-Com: -0.216D+01-0.115D+01 0.259D+01 + Coeff: 0.668D+00-0.813D+00 0.916D-01 0.358D+00-0.238D+00-0.385D+00 + Coeff: 0.328D+00-0.151D+00 0.571D+00-0.176D+00 0.138D+01 0.792D-01 + Coeff: -0.216D+01-0.115D+01 0.259D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.59D-07 MaxDP=5.26D-05 DE= 4.24D-08 OVMax= 5.46D-05 + + Cycle 23 Pass 1 IDiag 3: + E= 89.1509491954230 Delta-E= 0.000000037476 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 23 NSaved= 16. + NSaved=16 IEnMin=12 EnMin= 89.1509490798462 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 2.10D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.192D+00-0.315D+00 0.671D-01 0.356D+00-0.376D+00-0.257D+00 + Coeff-Com: 0.317D+00-0.110D+00 0.772D+00-0.296D+00 0.378D+00-0.126D+01 + Coeff-Com: 0.259D+01-0.402D+01-0.398D+00 0.336D+01 + Coeff: 0.192D+00-0.315D+00 0.671D-01 0.356D+00-0.376D+00-0.257D+00 + Coeff: 0.317D+00-0.110D+00 0.772D+00-0.296D+00 0.378D+00-0.126D+01 + Coeff: 0.259D+01-0.402D+01-0.398D+00 0.336D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.43D-06 MaxDP=1.96D-04 DE= 3.75D-08 OVMax= 1.85D-04 + + Cycle 24 Pass 1 IDiag 3: + E= 89.1509493368158 Delta-E= 0.000000141393 Rises=F Damp=F + DIIS: error= 1.03D-05 at cycle 24 NSaved= 17. + NSaved=17 IEnMin=12 EnMin= 89.1509490798462 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-08 BMatP= 2.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.366D+00-0.517D+00 0.140D+00 0.319D+00-0.312D+00-0.131D+00 + Coeff-Com: 0.985D-01-0.152D+00 0.658D+00-0.928D-01 0.327D-01 0.477D+00 + Coeff-Com: 0.895D+00-0.164D+01-0.214D+01 0.204D+01 0.962D+00 + Coeff: 0.366D+00-0.517D+00 0.140D+00 0.319D+00-0.312D+00-0.131D+00 + Coeff: 0.985D-01-0.152D+00 0.658D+00-0.928D-01 0.327D-01 0.477D+00 + Coeff: 0.895D+00-0.164D+01-0.214D+01 0.204D+01 0.962D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.97D-07 MaxDP=5.24D-05 DE= 1.41D-07 OVMax= 9.03D-05 + + Cycle 25 Pass 1 IDiag 3: + E= 89.1509493350704 Delta-E= -0.000000001745 Rises=F Damp=F + DIIS: error= 1.03D-05 at cycle 25 NSaved= 18. + NSaved=18 IEnMin=12 EnMin= 89.1509490798462 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 2.03D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.191D+01 0.182D+01 0.117D+00 0.530D+00-0.782D+00-0.757D-01 + Coeff-Com: 0.487D+00-0.179D+00 0.179D+00 0.200D+00 0.131D+01-0.363D+01 + Coeff-Com: -0.929D+00 0.253D+01-0.380D+00-0.148D+01-0.318D+00 0.350D+01 + Coeff: -0.191D+01 0.182D+01 0.117D+00 0.530D+00-0.782D+00-0.757D-01 + Coeff: 0.487D+00-0.179D+00 0.179D+00 0.200D+00 0.131D+01-0.363D+01 + Coeff: -0.929D+00 0.253D+01-0.380D+00-0.148D+01-0.318D+00 0.350D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.27D-06 MaxDP=6.30D-04 DE=-1.75D-09 OVMax= 7.19D-04 + + Cycle 26 Pass 1 IDiag 3: + E= 89.1509497543093 Delta-E= 0.000000419239 Rises=F Damp=F + DIIS: error= 9.99D-06 at cycle 26 NSaved= 19. + NSaved=19 IEnMin=12 EnMin= 89.1509490798462 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 9.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 1.93D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.136D+01 0.126D+01 0.106D+00 0.514D+00-0.673D+00-0.858D-01 + Coeff-Com: 0.400D+00-0.169D+00 0.171D+00 0.251D+00 0.100D+01-0.304D+01 + Coeff-Com: 0.911D-01 0.113D+01-0.638D-01-0.972D+00-0.109D+01 0.321D+01 + Coeff-Com: 0.320D+00 + Coeff: -0.136D+01 0.126D+01 0.106D+00 0.514D+00-0.673D+00-0.858D-01 + Coeff: 0.400D+00-0.169D+00 0.171D+00 0.251D+00 0.100D+01-0.304D+01 + Coeff: 0.911D-01 0.113D+01-0.638D-01-0.972D+00-0.109D+01 0.321D+01 + Coeff: 0.320D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.67D-07 MaxDP=4.23D-05 DE= 4.19D-07 OVMax= 7.51D-05 + + Cycle 27 Pass 1 IDiag 3: + E= 89.1509497436646 Delta-E= -0.000000010645 Rises=F Damp=F + DIIS: error= 9.89D-06 at cycle 27 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 9.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 1.93D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.115D+01 0.111D+01-0.147D-01 0.401D+00-0.546D+00-0.178D+00 + Coeff-Com: 0.482D+00-0.955D-01 0.533D+00-0.919D-01-0.313D+00-0.179D+01 + Coeff-Com: 0.211D+01-0.290D+00 0.375D+00 0.101D+00 0.285D-01-0.182D+01 + Coeff-Com: -0.530D-01 0.221D+01 + Coeff: -0.115D+01 0.111D+01-0.147D-01 0.401D+00-0.546D+00-0.178D+00 + Coeff: 0.482D+00-0.955D-01 0.533D+00-0.919D-01-0.313D+00-0.179D+01 + Coeff: 0.211D+01-0.290D+00 0.375D+00 0.101D+00 0.285D-01-0.182D+01 + Coeff: -0.530D-01 0.221D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.26D-06 MaxDP=5.92D-04 DE=-1.06D-08 OVMax= 7.57D-04 + + Cycle 28 Pass 1 IDiag 3: + E= 89.1509500677530 Delta-E= 0.000000324088 Rises=F Damp=F + DIIS: error= 9.43D-06 at cycle 28 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 9.43D-06 + ErrMax= 9.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 1.66D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.813D+00 0.754D+00-0.170D-01 0.407D+00-0.469D+00-0.200D+00 + Coeff-Com: 0.434D+00-0.100D+00 0.475D+00-0.254D-01-0.518D+00-0.105D+01 + Coeff-Com: 0.198D+01-0.774D+00 0.464D+00 0.390D+00-0.472D+00-0.157D+01 + Coeff-Com: 0.193D+01 0.173D+00 + Coeff: -0.813D+00 0.754D+00-0.170D-01 0.407D+00-0.469D+00-0.200D+00 + Coeff: 0.434D+00-0.100D+00 0.475D+00-0.254D-01-0.518D+00-0.105D+01 + Coeff: 0.198D+01-0.774D+00 0.464D+00 0.390D+00-0.472D+00-0.157D+01 + Coeff: 0.193D+01 0.173D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.52D-07 MaxDP=2.55D-05 DE= 3.24D-07 OVMax= 4.28D-05 + + Cycle 29 Pass 1 IDiag 3: + E= 89.1509500479851 Delta-E= -0.000000019768 Rises=F Damp=F + DIIS: error= 9.30D-06 at cycle 29 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 9.30D-06 + ErrMax= 9.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 1.93D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.110D+01 0.107D+01-0.622D-02 0.318D+00-0.442D+00-0.111D+00 + Coeff-Com: 0.402D+00-0.825D-01 0.273D+00-0.136D+00-0.195D+00-0.106D+01 + Coeff-Com: 0.265D+00 0.992D+00-0.691D-01 0.351D+00-0.826D-01-0.625D+00 + Coeff-Com: -0.424D-01 0.128D+01 + Coeff: -0.110D+01 0.107D+01-0.622D-02 0.318D+00-0.442D+00-0.111D+00 + Coeff: 0.402D+00-0.825D-01 0.273D+00-0.136D+00-0.195D+00-0.106D+01 + Coeff: 0.265D+00 0.992D+00-0.691D-01 0.351D+00-0.826D-01-0.625D+00 + Coeff: -0.424D-01 0.128D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.27D-06 MaxDP=2.06D-04 DE=-1.98D-08 OVMax= 3.12D-04 + + Cycle 30 Pass 1 IDiag 3: + E= 89.1509501338378 Delta-E= 0.000000085853 Rises=F Damp=F + DIIS: error= 9.10D-06 at cycle 30 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 9.10D-06 + ErrMax= 9.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-08 BMatP= 1.50D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.938D+00 0.900D+00-0.727D-02 0.317D+00-0.408D+00-0.121D+00 + Coeff-Com: 0.383D+00-0.850D-01 0.256D+00-0.107D+00-0.340D+00-0.710D+00 + Coeff-Com: 0.228D+00 0.785D+00-0.122D-01 0.396D+00-0.218D+00-0.554D+00 + Coeff-Com: 0.115D+01 0.895D-01 + Coeff: -0.938D+00 0.900D+00-0.727D-02 0.317D+00-0.408D+00-0.121D+00 + Coeff: 0.383D+00-0.850D-01 0.256D+00-0.107D+00-0.340D+00-0.710D+00 + Coeff: 0.228D+00 0.785D+00-0.122D-01 0.396D+00-0.218D+00-0.554D+00 + Coeff: 0.115D+01 0.895D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.87D-07 MaxDP=1.26D-05 DE= 8.59D-08 OVMax= 1.19D-05 + + Cycle 31 Pass 1 IDiag 1: + E= 89.1509501249466 Delta-E= -0.000000008891 Rises=F Damp=F + DIIS: error= 9.05D-06 at cycle 31 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 9.05D-06 + ErrMax= 9.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 1.54D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.763D+00 0.731D+00 0.213D-01 0.216D+00-0.338D+00-0.650D-01 + Coeff-Com: 0.322D+00-0.123D+00 0.183D+00-0.116D+00-0.159D+00-0.896D+00 + Coeff-Com: 0.507D+00 0.388D+00 0.119D+00 0.831D-01-0.517D-01-0.841D-01 + Coeff-Com: -0.126D+00 0.115D+01 + Coeff: -0.763D+00 0.731D+00 0.213D-01 0.216D+00-0.338D+00-0.650D-01 + Coeff: 0.322D+00-0.123D+00 0.183D+00-0.116D+00-0.159D+00-0.896D+00 + Coeff: 0.507D+00 0.388D+00 0.119D+00 0.831D-01-0.517D-01-0.841D-01 + Coeff: -0.126D+00 0.115D+01 + RMSDP=8.73D-07 MaxDP=5.86D-05 DE=-8.89D-09 OVMax= 1.19D-05 + + Cycle 32 Pass 1 IDiag 3: + E= 89.1509501254868 Delta-E= 0.000000000540 Rises=F Damp=F + DIIS: error= 9.05D-06 at cycle 32 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 9.05D-06 + ErrMax= 9.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 1.47D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.711D+00 0.678D+00 0.102D-01 0.231D+00-0.331D+00-0.768D-01 + Coeff-Com: 0.323D+00-0.115D+00 0.188D+00-0.108D+00-0.347D+00-0.676D+00 + Coeff-Com: 0.526D+00 0.334D+00 0.168D+00 0.147D+00-0.134D+00-0.167D+00 + Coeff-Com: 0.149D+01-0.429D+00 + Coeff: -0.711D+00 0.678D+00 0.102D-01 0.231D+00-0.331D+00-0.768D-01 + Coeff: 0.323D+00-0.115D+00 0.188D+00-0.108D+00-0.347D+00-0.676D+00 + Coeff: 0.526D+00 0.334D+00 0.168D+00 0.147D+00-0.134D+00-0.167D+00 + Coeff: 0.149D+01-0.429D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.99D-07 MaxDP=1.67D-05 DE= 5.40D-10 OVMax= 3.05D-05 + + Cycle 33 Pass 1 IDiag 3: + E= 89.1509501282408 Delta-E= 0.000000002754 Rises=F Damp=F + DIIS: error= 9.03D-06 at cycle 33 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 9.03D-06 + ErrMax= 9.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 1.48D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.153D+01 0.151D+01 0.529D-01 0.199D+00-0.407D+00-0.101D+00 + Coeff-Com: 0.470D+00-0.204D+00 0.288D+00-0.187D+00-0.104D+01-0.103D+01 + Coeff-Com: 0.991D+00 0.432D+00 0.424D+00 0.516D+00-0.261D+00-0.171D+00 + Coeff-Com: -0.769D+01 0.873D+01 + Coeff: -0.153D+01 0.151D+01 0.529D-01 0.199D+00-0.407D+00-0.101D+00 + Coeff: 0.470D+00-0.204D+00 0.288D+00-0.187D+00-0.104D+01-0.103D+01 + Coeff: 0.991D+00 0.432D+00 0.424D+00 0.516D+00-0.261D+00-0.171D+00 + Coeff: -0.769D+01 0.873D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.25D-07 MaxDP=6.70D-05 DE= 2.75D-09 OVMax= 9.98D-05 + + Cycle 34 Pass 1 IDiag 3: + E= 89.1509501691817 Delta-E= 0.000000040941 Rises=F Damp=F + DIIS: error= 8.85D-06 at cycle 34 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.85D-06 + ErrMax= 8.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-08 BMatP= 1.47D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.762D-01-0.170D+00 0.481D-01 0.245D+00-0.263D+00 0.102D+00 + Coeff-Com: 0.618D-01-0.159D+00-0.764D-01 0.296D+00 0.413D+00-0.493D+00 + Coeff-Com: 0.193D+00-0.783D+00 0.366D+00 0.675D+00-0.558D+00-0.110D-01 + Coeff-Com: -0.195D+01 0.299D+01 + Coeff: 0.762D-01-0.170D+00 0.481D-01 0.245D+00-0.263D+00 0.102D+00 + Coeff: 0.618D-01-0.159D+00-0.764D-01 0.296D+00 0.413D+00-0.493D+00 + Coeff: 0.193D+00-0.783D+00 0.366D+00 0.675D+00-0.558D+00-0.110D-01 + Coeff: -0.195D+01 0.299D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.23D-06 MaxDP=7.46D-05 DE= 4.09D-08 OVMax= 1.31D-04 + + Cycle 35 Pass 1 IDiag 3: + E= 89.1509502099443 Delta-E= 0.000000040763 Rises=F Damp=F + DIIS: error= 8.80D-06 at cycle 35 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.80D-06 + ErrMax= 8.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-08 BMatP= 1.44D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.101D+01 0.101D+01 0.625D-02 0.181D+00-0.184D+00-0.249D+00 + Coeff-Com: 0.366D+00-0.144D+00 0.228D+00-0.519D-01-0.144D+00-0.847D+00 + Coeff-Com: -0.460D+00 0.101D+01 0.282D+00 0.228D+00-0.534D+00 0.318D+00 + Coeff-Com: -0.155D+01 0.254D+01 + Coeff: -0.101D+01 0.101D+01 0.625D-02 0.181D+00-0.184D+00-0.249D+00 + Coeff: 0.366D+00-0.144D+00 0.228D+00-0.519D-01-0.144D+00-0.847D+00 + Coeff: -0.460D+00 0.101D+01 0.282D+00 0.228D+00-0.534D+00 0.318D+00 + Coeff: -0.155D+01 0.254D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.63D-06 MaxDP=1.02D-04 DE= 4.08D-08 OVMax= 1.23D-04 + + Cycle 36 Pass 1 IDiag 3: + E= 89.1509502602776 Delta-E= 0.000000050333 Rises=F Damp=F + DIIS: error= 8.91D-06 at cycle 36 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.80D-06 + ErrMax= 8.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 1.39D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.285D+00 0.252D+00 0.309D-01 0.700D-01-0.171D+00-0.921D-01 + Coeff-Com: 0.232D+00-0.104D+00 0.503D+00-0.240D+00-0.147D+01-0.358D+00 + Coeff-Com: 0.107D+01-0.222D+00 0.938D+00 0.104D+00-0.684D+00 0.432D+00 + Coeff-Com: -0.843D+00 0.184D+01 + Coeff: -0.285D+00 0.252D+00 0.309D-01 0.700D-01-0.171D+00-0.921D-01 + Coeff: 0.232D+00-0.104D+00 0.503D+00-0.240D+00-0.147D+01-0.358D+00 + Coeff: 0.107D+01-0.222D+00 0.938D+00 0.104D+00-0.684D+00 0.432D+00 + Coeff: -0.843D+00 0.184D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.21D-06 MaxDP=6.50D-05 DE= 5.03D-08 OVMax= 9.13D-05 + + Cycle 37 Pass 1 IDiag 3: + E= 89.1509502840227 Delta-E= 0.000000023745 Rises=F Damp=F + DIIS: error= 8.74D-06 at cycle 37 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.74D-06 + ErrMax= 8.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 1.34D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.511D+00 0.501D+00-0.226D-01 0.174D+00-0.133D+00-0.204D+00 + Coeff-Com: 0.270D+00-0.115D+00 0.208D+00-0.243D-01-0.159D+00-0.689D+00 + Coeff-Com: -0.869D-01 0.473D+00 0.402D+00 0.212D+00-0.360D+00 0.224D-01 + Coeff-Com: -0.272D+00 0.132D+01 + Coeff: -0.511D+00 0.501D+00-0.226D-01 0.174D+00-0.133D+00-0.204D+00 + Coeff: 0.270D+00-0.115D+00 0.208D+00-0.243D-01-0.159D+00-0.689D+00 + Coeff: -0.869D-01 0.473D+00 0.402D+00 0.212D+00-0.360D+00 0.224D-01 + Coeff: -0.272D+00 0.132D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.13D-06 MaxDP=6.13D-05 DE= 2.37D-08 OVMax= 1.19D-04 + + Cycle 38 Pass 1 IDiag 3: + E= 89.1509502908266 Delta-E= 0.000000006804 Rises=F Damp=F + DIIS: error= 8.67D-06 at cycle 38 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.67D-06 + ErrMax= 8.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 1.29D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.275D+00 0.254D+00-0.740D-02 0.133D+00-0.117D+00-0.170D+00 + Coeff-Com: 0.242D+00-0.111D+00 0.266D+00-0.822D-01-0.465D+00-0.331D+00 + Coeff-Com: 0.112D-01 0.269D+00 0.500D+00 0.248D+00-0.409D+00-0.104D-01 + Coeff-Com: 0.713D+00 0.342D+00 + Coeff: -0.275D+00 0.254D+00-0.740D-02 0.133D+00-0.117D+00-0.170D+00 + Coeff: 0.242D+00-0.111D+00 0.266D+00-0.822D-01-0.465D+00-0.331D+00 + Coeff: 0.112D-01 0.269D+00 0.500D+00 0.248D+00-0.409D+00-0.104D-01 + Coeff: 0.713D+00 0.342D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.61D-07 MaxDP=1.97D-05 DE= 6.80D-09 OVMax= 3.54D-05 + + Cycle 39 Pass 1 IDiag 3: + E= 89.1509502843555 Delta-E= -0.000000006471 Rises=F Damp=F + DIIS: error= 8.68D-06 at cycle 39 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.67D-06 + ErrMax= 8.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 1.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.138D+00 0.893D-01 0.240D-01 0.158D+00-0.194D+00-0.125D+00 + Coeff-Com: 0.233D+00-0.103D+00 0.305D+00-0.145D+00 0.811D-02-0.818D+00 + Coeff-Com: 0.341D+00-0.208D+00 0.373D+00 0.487D+00-0.231D+00-0.746D-01 + Coeff-Com: 0.101D+00 0.918D+00 + Coeff: -0.138D+00 0.893D-01 0.240D-01 0.158D+00-0.194D+00-0.125D+00 + Coeff: 0.233D+00-0.103D+00 0.305D+00-0.145D+00 0.811D-02-0.818D+00 + Coeff: 0.341D+00-0.208D+00 0.373D+00 0.487D+00-0.231D+00-0.746D-01 + Coeff: 0.101D+00 0.918D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.32D-07 MaxDP=5.53D-05 DE=-6.47D-09 OVMax= 1.00D-04 + + Cycle 40 Pass 1 IDiag 3: + E= 89.1509502796589 Delta-E= -0.000000004697 Rises=F Damp=F + DIIS: error= 8.63D-06 at cycle 40 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.63D-06 + ErrMax= 8.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 1.28D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.656D+00 0.605D+00 0.515D-01 0.179D+00-0.315D+00-0.152D+00 + Coeff-Com: 0.360D+00-0.123D+00 0.446D+00-0.278D+00 0.194D+00-0.215D+01 + Coeff-Com: 0.113D+01-0.223D+00 0.502D+00 0.686D+00-0.146D+00-0.160D+00 + Coeff-Com: 0.342D+01-0.236D+01 + Coeff: -0.656D+00 0.605D+00 0.515D-01 0.179D+00-0.315D+00-0.152D+00 + Coeff: 0.360D+00-0.123D+00 0.446D+00-0.278D+00 0.194D+00-0.215D+01 + Coeff: 0.113D+01-0.223D+00 0.502D+00 0.686D+00-0.146D+00-0.160D+00 + Coeff: 0.342D+01-0.236D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.46D-06 MaxDP=1.11D-04 DE=-4.70D-09 OVMax= 1.53D-04 + + Cycle 41 Pass 1 IDiag 3: + E= 89.1509503524603 Delta-E= 0.000000072801 Rises=F Damp=F + DIIS: error= 8.60D-06 at cycle 41 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.60D-06 + ErrMax= 8.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 1.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.419D-01-0.933D-01 0.171D-01 0.123D+00-0.144D+00-0.344D-01 + Coeff-Com: 0.125D+00-0.117D+00 0.252D+00-0.399D-02-0.194D+00 0.199D-02 + Coeff-Com: 0.189D+00-0.740D+00 0.428D+00 0.700D+00-0.556D+00-0.197D-01 + Coeff-Com: -0.521D+00 0.155D+01 + Coeff: 0.419D-01-0.933D-01 0.171D-01 0.123D+00-0.144D+00-0.344D-01 + Coeff: 0.125D+00-0.117D+00 0.252D+00-0.399D-02-0.194D+00 0.199D-02 + Coeff: 0.189D+00-0.740D+00 0.428D+00 0.700D+00-0.556D+00-0.197D-01 + Coeff: -0.521D+00 0.155D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.01D-07 MaxDP=1.63D-05 DE= 7.28D-08 OVMax= 2.27D-05 + + Cycle 42 Pass 1 IDiag 3: + E= 89.1509503514426 Delta-E= -0.000000001018 Rises=F Damp=F + DIIS: error= 8.55D-06 at cycle 42 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.55D-06 + ErrMax= 8.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 1.27D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.106D+01 0.106D+01 0.135D-01 0.191D+00-0.284D+00-0.231D+00 + Coeff-Com: 0.423D+00-0.117D+00 0.309D+00-0.213D+00 0.474D+00-0.191D+01 + Coeff-Com: 0.215D+00 0.588D+00 0.137D+00 0.578D+00 0.783D-02-0.203D+00 + Coeff-Com: -0.101D+01 0.203D+01 + Coeff: -0.106D+01 0.106D+01 0.135D-01 0.191D+00-0.284D+00-0.231D+00 + Coeff: 0.423D+00-0.117D+00 0.309D+00-0.213D+00 0.474D+00-0.191D+01 + Coeff: 0.215D+00 0.588D+00 0.137D+00 0.578D+00 0.783D-02-0.203D+00 + Coeff: -0.101D+01 0.203D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.61D-06 MaxDP=1.08D-04 DE=-1.02D-09 OVMax= 1.41D-04 + + Cycle 43 Pass 1 IDiag 3: + E= 89.1509503876641 Delta-E= 0.000000036222 Rises=F Damp=F + DIIS: error= 8.37D-06 at cycle 43 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.37D-06 + ErrMax= 8.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 1.24D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.557D+00 0.534D+00 0.113D-01 0.157D+00-0.215D+00-0.147D+00 + Coeff-Com: 0.289D+00-0.114D+00 0.277D+00-0.132D+00 0.210D+00-0.110D+01 + Coeff-Com: 0.223D+00 0.143D-01 0.262D+00 0.647D+00-0.200D+00-0.205D+00 + Coeff-Com: 0.112D+01-0.781D-01 + Coeff: -0.557D+00 0.534D+00 0.113D-01 0.157D+00-0.215D+00-0.147D+00 + Coeff: 0.289D+00-0.114D+00 0.277D+00-0.132D+00 0.210D+00-0.110D+01 + Coeff: 0.223D+00 0.143D-01 0.262D+00 0.647D+00-0.200D+00-0.205D+00 + Coeff: 0.112D+01-0.781D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.79D-07 MaxDP=5.01D-05 DE= 3.62D-08 OVMax= 4.62D-05 + + Cycle 44 Pass 1 IDiag 3: + E= 89.1509503641637 Delta-E= -0.000000023500 Rises=F Damp=F + DIIS: error= 8.47D-06 at cycle 44 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.37D-06 + ErrMax= 8.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 1.25D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.357D+00-0.421D+00 0.315D-01 0.128D+00-0.103D+00-0.156D+00 + Coeff-Com: 0.187D+00-0.854D-01 0.334D+00-0.119D+00-0.522D+00 0.535D+00 + Coeff-Com: 0.399D-01-0.652D+00 0.377D+00 0.467D+00-0.414D+00 0.112D-01 + Coeff-Com: 0.855D+00 0.148D+00 + Coeff: 0.357D+00-0.421D+00 0.315D-01 0.128D+00-0.103D+00-0.156D+00 + Coeff: 0.187D+00-0.854D-01 0.334D+00-0.119D+00-0.522D+00 0.535D+00 + Coeff: 0.399D-01-0.652D+00 0.377D+00 0.467D+00-0.414D+00 0.112D-01 + Coeff: 0.855D+00 0.148D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.26D-07 MaxDP=4.89D-05 DE=-2.35D-08 OVMax= 5.94D-05 + + Cycle 45 Pass 1 IDiag 3: + E= 89.1509503341595 Delta-E= -0.000000030004 Rises=F Damp=F + DIIS: error= 8.54D-06 at cycle 45 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.47D-06 + ErrMax= 8.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 1.25D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.122D+00 0.856D-01 0.286D-01 0.796D-01-0.154D+00-0.846D-01 + Coeff-Com: 0.206D+00-0.950D-01 0.365D+00-0.178D+00-0.717D+00-0.183D+00 + Coeff-Com: 0.544D+00-0.207D+00 0.433D+00 0.357D+00-0.359D+00 0.752D-02 + Coeff-Com: 0.155D+01-0.551D+00 + Coeff: -0.122D+00 0.856D-01 0.286D-01 0.796D-01-0.154D+00-0.846D-01 + Coeff: 0.206D+00-0.950D-01 0.365D+00-0.178D+00-0.717D+00-0.183D+00 + Coeff: 0.544D+00-0.207D+00 0.433D+00 0.357D+00-0.359D+00 0.752D-02 + Coeff: 0.155D+01-0.551D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.46D-07 MaxDP=1.98D-05 DE=-3.00D-08 OVMax= 3.35D-05 + + Cycle 46 Pass 1 IDiag 3: + E= 89.1509503398793 Delta-E= 0.000000005720 Rises=F Damp=F + DIIS: error= 8.50D-06 at cycle 46 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.50D-06 + ErrMax= 8.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 1.26D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.319D+00 0.292D+00 0.153D-01 0.141D+00-0.178D+00-0.124D+00 + Coeff-Com: 0.245D+00-0.116D+00 0.207D+00-0.995D-01 0.240D+00-0.714D+00 + Coeff-Com: 0.175D+00-0.226D+00 0.307D+00 0.372D+00-0.164D+00-0.466D-01 + Coeff-Com: -0.195D+00 0.119D+01 + Coeff: -0.319D+00 0.292D+00 0.153D-01 0.141D+00-0.178D+00-0.124D+00 + Coeff: 0.245D+00-0.116D+00 0.207D+00-0.995D-01 0.240D+00-0.714D+00 + Coeff: 0.175D+00-0.226D+00 0.307D+00 0.372D+00-0.164D+00-0.466D-01 + Coeff: -0.195D+00 0.119D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.43D-07 MaxDP=4.15D-05 DE= 5.72D-09 OVMax= 7.43D-05 + + Cycle 47 Pass 1 IDiag 3: + E= 89.1509503179523 Delta-E= -0.000000021927 Rises=F Damp=F + DIIS: error= 8.56D-06 at cycle 47 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.50D-06 + ErrMax= 8.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 1.26D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.682D+00 0.684D+00-0.285D-01 0.180D+00-0.185D+00-0.658D-01 + Coeff-Com: 0.216D+00-0.153D+00-0.624D-01 0.197D+00 0.993D+00-0.136D+01 + Coeff-Com: 0.154D+00-0.557D+00 0.420D+00 0.534D+00-0.302D+00 0.255D-01 + Coeff-Com: 0.383D+01-0.283D+01 + Coeff: -0.682D+00 0.684D+00-0.285D-01 0.180D+00-0.185D+00-0.658D-01 + Coeff: 0.216D+00-0.153D+00-0.624D-01 0.197D+00 0.993D+00-0.136D+01 + Coeff: 0.154D+00-0.557D+00 0.420D+00 0.534D+00-0.302D+00 0.255D-01 + Coeff: 0.383D+01-0.283D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.51D-06 MaxDP=1.14D-04 DE=-2.19D-08 OVMax= 2.04D-04 + + Cycle 48 Pass 1 IDiag 3: + E= 89.1509503795614 Delta-E= 0.000000061609 Rises=F Damp=F + DIIS: error= 8.47D-06 at cycle 48 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.47D-06 + ErrMax= 8.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 1.28D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.323D+00-0.415D+00 0.567D-01 0.160D+00-0.205D+00 0.804D-01 + Coeff-Com: -0.380D-03-0.736D-01 0.137D+00 0.104D+00 0.711D+00-0.133D+01 + Coeff-Com: 0.189D-01-0.236D+00 0.264D+00 0.884D+00-0.440D+00-0.593D-01 + Coeff-Com: -0.815D+00 0.183D+01 + Coeff: 0.323D+00-0.415D+00 0.567D-01 0.160D+00-0.205D+00 0.804D-01 + Coeff: -0.380D-03-0.736D-01 0.137D+00 0.104D+00 0.711D+00-0.133D+01 + Coeff: 0.189D-01-0.236D+00 0.264D+00 0.884D+00-0.440D+00-0.593D-01 + Coeff: -0.815D+00 0.183D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.54D-07 MaxDP=6.71D-05 DE= 6.16D-08 OVMax= 8.04D-05 + + Cycle 49 Pass 1 IDiag 3: + E= 89.1509504171927 Delta-E= 0.000000037631 Rises=F Damp=F + DIIS: error= 8.33D-06 at cycle 49 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.33D-06 + ErrMax= 8.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 1.23D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.864D+00 0.891D+00-0.474D-01 0.153D+00-0.105D+00-0.321D+00 + Coeff-Com: 0.397D+00-0.169D+00 0.314D+00-0.138D+00-0.130D+00-0.233D+00 + Coeff-Com: 0.178D+00-0.315D+00 0.554D+00 0.154D+00-0.388D+00 0.423D-01 + Coeff-Com: -0.115D+01 0.218D+01 + Coeff: -0.864D+00 0.891D+00-0.474D-01 0.153D+00-0.105D+00-0.321D+00 + Coeff: 0.397D+00-0.169D+00 0.314D+00-0.138D+00-0.130D+00-0.233D+00 + Coeff: 0.178D+00-0.315D+00 0.554D+00 0.154D+00-0.388D+00 0.423D-01 + Coeff: -0.115D+01 0.218D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.70D-07 MaxDP=6.38D-05 DE= 3.76D-08 OVMax= 6.68D-05 + + Cycle 50 Pass 1 IDiag 3: + E= 89.1509504434935 Delta-E= 0.000000026301 Rises=F Damp=F + DIIS: error= 8.25D-06 at cycle 50 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.25D-06 + ErrMax= 8.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 1.20D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.188D+00-0.243D+00 0.582D-01 0.273D-01-0.979D-01-0.895D-01 + Coeff-Com: 0.131D+00-0.784D-01 0.508D+00-0.251D+00-0.626D+00-0.839D-01 + Coeff-Com: -0.108D+00 0.272D+00 0.420D+00 0.398D+00-0.448D+00-0.507D-02 + Coeff-Com: -0.505D+00 0.153D+01 + Coeff: 0.188D+00-0.243D+00 0.582D-01 0.273D-01-0.979D-01-0.895D-01 + Coeff: 0.131D+00-0.784D-01 0.508D+00-0.251D+00-0.626D+00-0.839D-01 + Coeff: -0.108D+00 0.272D+00 0.420D+00 0.398D+00-0.448D+00-0.507D-02 + Coeff: -0.505D+00 0.153D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.18D-07 MaxDP=4.78D-05 DE= 2.63D-08 OVMax= 8.04D-05 + + Cycle 51 Pass 1 IDiag 3: + E= 89.1509504379310 Delta-E= -0.000000005562 Rises=F Damp=F + DIIS: error= 8.27D-06 at cycle 51 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.25D-06 + ErrMax= 8.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 1.18D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.255D-01-0.569D-01 0.149D-01 0.848D-01-0.924D-01-0.151D+00 + Coeff-Com: 0.200D+00-0.103D+00 0.339D+00-0.151D+00-0.179D+00-0.279D+00 + Coeff-Com: -0.999D-02-0.792D-01 0.449D+00 0.379D+00-0.333D+00-0.895D-01 + Coeff-Com: 0.528D+00 0.505D+00 + Coeff: 0.255D-01-0.569D-01 0.149D-01 0.848D-01-0.924D-01-0.151D+00 + Coeff: 0.200D+00-0.103D+00 0.339D+00-0.151D+00-0.179D+00-0.279D+00 + Coeff: -0.999D-02-0.792D-01 0.449D+00 0.379D+00-0.333D+00-0.895D-01 + Coeff: 0.528D+00 0.505D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.25D-07 MaxDP=2.63D-05 DE=-5.56D-09 OVMax= 4.71D-05 + + Cycle 52 Pass 1 IDiag 3: + E= 89.1509504274954 Delta-E= -0.000000010436 Rises=F Damp=F + DIIS: error= 8.27D-06 at cycle 52 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.27D-06 + ErrMax= 8.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 1.18D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.785D-02-0.320D-01-0.269D-02 0.117D+00-0.943D-01-0.184D+00 + Coeff-Com: 0.235D+00-0.111D+00 0.249D+00-0.108D+00 0.967D-01-0.459D+00 + Coeff-Com: 0.353D-01-0.228D+00 0.438D+00 0.348D+00-0.238D+00-0.847D-01 + Coeff-Com: 0.792D+00 0.221D+00 + Coeff: 0.785D-02-0.320D-01-0.269D-02 0.117D+00-0.943D-01-0.184D+00 + Coeff: 0.235D+00-0.111D+00 0.249D+00-0.108D+00 0.967D-01-0.459D+00 + Coeff: 0.353D-01-0.228D+00 0.438D+00 0.348D+00-0.238D+00-0.847D-01 + Coeff: 0.792D+00 0.221D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.28D-07 MaxDP=2.53D-05 DE=-1.04D-08 OVMax= 4.17D-05 + + Cycle 53 Pass 1 IDiag 3: + E= 89.1509504134492 Delta-E= -0.000000014046 Rises=F Damp=F + DIIS: error= 8.31D-06 at cycle 53 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.27D-06 + ErrMax= 8.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 1.18D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.428D-01-0.804D-01 0.562D-02 0.150D+00-0.112D+00-0.195D+00 + Coeff-Com: 0.238D+00-0.108D+00 0.229D+00-0.100D+00 0.352D+00-0.769D+00 + Coeff-Com: 0.138D+00-0.356D+00 0.376D+00 0.500D+00-0.217D+00-0.942D-01 + Coeff-Com: 0.206D+01-0.106D+01 + Coeff: 0.428D-01-0.804D-01 0.562D-02 0.150D+00-0.112D+00-0.195D+00 + Coeff: 0.238D+00-0.108D+00 0.229D+00-0.100D+00 0.352D+00-0.769D+00 + Coeff: 0.138D+00-0.356D+00 0.376D+00 0.500D+00-0.217D+00-0.942D-01 + Coeff: 0.206D+01-0.106D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.75D-07 MaxDP=1.43D-05 DE=-1.40D-08 OVMax= 1.27D-05 + + Cycle 54 Pass 1 IDiag 3: + E= 89.1509504184569 Delta-E= 0.000000005008 Rises=F Damp=F + DIIS: error= 8.30D-06 at cycle 54 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.30D-06 + ErrMax= 8.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 1.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.388D-01-0.204D-02 0.293D-01 0.121D+00-0.151D+00-0.150D+00 + Coeff-Com: 0.232D+00-0.914D-01 0.306D+00-0.175D+00-0.270D-01-0.671D+00 + Coeff-Com: 0.370D+00-0.294D+00 0.301D+00 0.530D+00-0.175D+00-0.116D+00 + Coeff-Com: 0.851D-01 0.917D+00 + Coeff: -0.388D-01-0.204D-02 0.293D-01 0.121D+00-0.151D+00-0.150D+00 + Coeff: 0.232D+00-0.914D-01 0.306D+00-0.175D+00-0.270D-01-0.671D+00 + Coeff: 0.370D+00-0.294D+00 0.301D+00 0.530D+00-0.175D+00-0.116D+00 + Coeff: 0.851D-01 0.917D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.78D-07 MaxDP=4.99D-05 DE= 5.01D-09 OVMax= 8.71D-05 + + Cycle 55 Pass 1 IDiag 3: + E= 89.1509503999014 Delta-E= -0.000000018556 Rises=F Damp=F + DIIS: error= 8.37D-06 at cycle 55 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.30D-06 + ErrMax= 8.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 1.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.188D+00 0.119D+00 0.545D-01 0.199D+00-0.276D+00-0.978D-01 + Coeff-Com: 0.224D+00-0.868D-01 0.415D+00-0.203D+00-0.743D-01-0.141D+01 + Coeff-Com: 0.787D+00-0.347D+00 0.418D+00 0.829D+00-0.304D+00-0.740D-01 + Coeff-Com: 0.415D+01-0.314D+01 + Coeff: -0.188D+00 0.119D+00 0.545D-01 0.199D+00-0.276D+00-0.978D-01 + Coeff: 0.224D+00-0.868D-01 0.415D+00-0.203D+00-0.743D-01-0.141D+01 + Coeff: 0.787D+00-0.347D+00 0.418D+00 0.829D+00-0.304D+00-0.740D-01 + Coeff: 0.415D+01-0.314D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.94D-06 MaxDP=1.40D-04 DE=-1.86D-08 OVMax= 2.42D-04 + + Cycle 56 Pass 1 IDiag 3: + E= 89.1509504860924 Delta-E= 0.000000086191 Rises=F Damp=F + DIIS: error= 8.17D-06 at cycle 56 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.17D-06 + ErrMax= 8.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 1.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.551D+00-0.628D+00 0.179D-01 0.196D+00-0.107D+00-0.109D-02 + Coeff-Com: -0.646D-02-0.994D-01-0.650D-01 0.301D+00 0.112D+01-0.121D+01 + Coeff-Com: 0.143D+00-0.881D+00 0.325D+00 0.816D+00-0.387D+00-0.944D-01 + Coeff-Com: -0.212D+00 0.122D+01 + Coeff: 0.551D+00-0.628D+00 0.179D-01 0.196D+00-0.107D+00-0.109D-02 + Coeff: -0.646D-02-0.994D-01-0.650D-01 0.301D+00 0.112D+01-0.121D+01 + Coeff: 0.143D+00-0.881D+00 0.325D+00 0.816D+00-0.387D+00-0.944D-01 + Coeff: -0.212D+00 0.122D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.92D-07 MaxDP=2.44D-05 DE= 8.62D-08 OVMax= 2.15D-05 + + Cycle 57 Pass 1 IDiag 3: + E= 89.1509504728629 Delta-E= -0.000000013230 Rises=F Damp=F + DIIS: error= 8.21D-06 at cycle 57 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.17D-06 + ErrMax= 8.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 1.16D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.336D+00 0.314D+00 0.207D-01 0.990D-01-0.156D+00-0.194D+00 + Coeff-Com: 0.293D+00-0.928D-01 0.420D+00-0.282D+00-0.233D+00-0.549D+00 + Coeff-Com: 0.260D+00-0.323D-01 0.334D+00 0.513D+00-0.216D+00-0.203D+00 + Coeff-Com: -0.257D+00 0.130D+01 + Coeff: -0.336D+00 0.314D+00 0.207D-01 0.990D-01-0.156D+00-0.194D+00 + Coeff: 0.293D+00-0.928D-01 0.420D+00-0.282D+00-0.233D+00-0.549D+00 + Coeff: 0.260D+00-0.323D-01 0.334D+00 0.513D+00-0.216D+00-0.203D+00 + Coeff: -0.257D+00 0.130D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.76D-07 MaxDP=6.45D-05 DE=-1.32D-08 OVMax= 1.18D-04 + + Cycle 58 Pass 1 IDiag 3: + E= 89.1509504748665 Delta-E= 0.000000002004 Rises=F Damp=F + DIIS: error= 8.20D-06 at cycle 58 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.20D-06 + ErrMax= 8.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 1.15D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.580D+00 0.559D+00 0.270D-01 0.113D+00-0.198D+00-0.162D+00 + Coeff-Com: 0.273D+00-0.849D-01 0.389D+00-0.242D+00 0.401D+00-0.141D+01 + Coeff-Com: 0.377D+00-0.538D-01 0.282D+00 0.734D+00-0.173D+00-0.308D+00 + Coeff-Com: 0.215D+01-0.109D+01 + Coeff: -0.580D+00 0.559D+00 0.270D-01 0.113D+00-0.198D+00-0.162D+00 + Coeff: 0.273D+00-0.849D-01 0.389D+00-0.242D+00 0.401D+00-0.141D+01 + Coeff: 0.377D+00-0.538D-01 0.282D+00 0.734D+00-0.173D+00-0.308D+00 + Coeff: 0.215D+01-0.109D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.18D-07 MaxDP=5.48D-05 DE= 2.00D-09 OVMax= 9.05D-05 + + Cycle 59 Pass 1 IDiag 3: + E= 89.1509505064705 Delta-E= 0.000000031604 Rises=F Damp=F + DIIS: error= 8.11D-06 at cycle 59 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.11D-06 + ErrMax= 8.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 1.16D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.215D+00 0.193D+00 0.205D-01 0.553D-01-0.129D+00-0.125D+00 + Coeff-Com: 0.243D+00-0.112D+00 0.385D+00-0.203D+00-0.317D+00-0.257D+00 + Coeff-Com: 0.451D-01 0.708D-01 0.540D+00 0.208D+00-0.282D+00-0.144D+00 + Coeff-Com: -0.707D+00 0.173D+01 + Coeff: -0.215D+00 0.193D+00 0.205D-01 0.553D-01-0.129D+00-0.125D+00 + Coeff: 0.243D+00-0.112D+00 0.385D+00-0.203D+00-0.317D+00-0.257D+00 + Coeff: 0.451D-01 0.708D-01 0.540D+00 0.208D+00-0.282D+00-0.144D+00 + Coeff: -0.707D+00 0.173D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.36D-07 MaxDP=7.81D-06 DE= 3.16D-08 OVMax= 1.38D-05 + + Cycle 60 Pass 1 IDiag 3: + E= 89.1509505075273 Delta-E= 0.000000001057 Rises=F Damp=F + DIIS: error= 8.11D-06 at cycle 60 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.11D-06 + ErrMax= 8.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.14D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.201D+00 0.169D+00 0.223D-02 0.189D+00-0.172D+00-0.203D+00 + Coeff-Com: 0.279D+00-0.812D-01 0.198D+00-0.109D+00 0.446D+00-0.112D+01 + Coeff-Com: 0.489D+00-0.664D+00 0.317D+00 0.761D+00-0.125D+00-0.185D+00 + Coeff-Com: -0.551D+00 0.156D+01 + Coeff: -0.201D+00 0.169D+00 0.223D-02 0.189D+00-0.172D+00-0.203D+00 + Coeff: 0.279D+00-0.812D-01 0.198D+00-0.109D+00 0.446D+00-0.112D+01 + Coeff: 0.489D+00-0.664D+00 0.317D+00 0.761D+00-0.125D+00-0.185D+00 + Coeff: -0.551D+00 0.156D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.18D-07 MaxDP=6.45D-05 DE= 1.06D-09 OVMax= 1.18D-04 + + Cycle 61 Pass 1 IDiag 1: + E= 89.1509505092072 Delta-E= 0.000000001680 Rises=F Damp=F + DIIS: error= 8.11D-06 at cycle 61 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.11D-06 + ErrMax= 8.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 1.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.651D+00 0.645D+00-0.114D-01 0.178D+00-0.224D+00-0.204D+00 + Coeff-Com: 0.359D+00-0.114D+00 0.260D+00-0.163D+00 0.469D+00-0.161D+01 + Coeff-Com: 0.654D+00-0.493D+00 0.540D+00 0.640D+00-0.119D+00-0.180D+00 + Coeff-Com: 0.211D+01-0.109D+01 + Coeff: -0.651D+00 0.645D+00-0.114D-01 0.178D+00-0.224D+00-0.204D+00 + Coeff: 0.359D+00-0.114D+00 0.260D+00-0.163D+00 0.469D+00-0.161D+01 + Coeff: 0.654D+00-0.493D+00 0.540D+00 0.640D+00-0.119D+00-0.180D+00 + Coeff: 0.211D+01-0.109D+01 + RMSDP=6.97D-07 MaxDP=6.11D-05 DE= 1.68D-09 OVMax= 1.18D-04 + + Cycle 62 Pass 1 IDiag 3: + E= 89.1509505275635 Delta-E= 0.000000018356 Rises=F Damp=F + DIIS: error= 8.02D-06 at cycle 62 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.02D-06 + ErrMax= 8.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.15D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.495D+00 0.447D+00 0.408D-01 0.156D+00-0.296D+00-0.113D+00 + Coeff-Com: 0.292D+00-0.701D-01 0.518D+00-0.309D+00-0.246D+00-0.148D+01 + Coeff-Com: 0.908D+00-0.137D+00 0.373D+00 0.777D+00-0.136D+00-0.239D+00 + Coeff-Com: -0.126D+01 0.227D+01 + Coeff: -0.495D+00 0.447D+00 0.408D-01 0.156D+00-0.296D+00-0.113D+00 + Coeff: 0.292D+00-0.701D-01 0.518D+00-0.309D+00-0.246D+00-0.148D+01 + Coeff: 0.908D+00-0.137D+00 0.373D+00 0.777D+00-0.136D+00-0.239D+00 + Coeff: -0.126D+01 0.227D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.51D-07 MaxDP=6.92D-05 DE= 1.84D-08 OVMax= 6.13D-05 + + Cycle 63 Pass 1 IDiag 3: + E= 89.1509505606182 Delta-E= 0.000000033055 Rises=F Damp=F + DIIS: error= 8.02D-06 at cycle 63 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.02D-06 + ErrMax= 8.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 1.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.321D+00-0.367D+00-0.649D-02 0.190D+00-0.753D-01-0.182D+00 + Coeff-Com: 0.175D+00-0.908D-01 0.413D-01 0.136D+00 0.524D+00 0.264D+00 + Coeff-Com: -0.379D+00-0.101D+01 0.289D+00 0.640D+00-0.281D+00-0.211D+00 + Coeff-Com: -0.499D+00 0.152D+01 + Coeff: 0.321D+00-0.367D+00-0.649D-02 0.190D+00-0.753D-01-0.182D+00 + Coeff: 0.175D+00-0.908D-01 0.413D-01 0.136D+00 0.524D+00 0.264D+00 + Coeff: -0.379D+00-0.101D+01 0.289D+00 0.640D+00-0.281D+00-0.211D+00 + Coeff: -0.499D+00 0.152D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.11D-07 MaxDP=3.02D-05 DE= 3.31D-08 OVMax= 4.88D-05 + + Cycle 64 Pass 1 IDiag 3: + E= 89.1509505428057 Delta-E= -0.000000017812 Rises=F Damp=F + DIIS: error= 8.05D-06 at cycle 64 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.02D-06 + ErrMax= 8.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 1.12D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.181D+00-0.225D+00 0.787D-02 0.157D+00-0.103D+00-0.169D+00 + Coeff-Com: 0.197D+00-0.813D-01 0.171D+00-0.393D-02 0.196D+00-0.271D-01 + Coeff-Com: -0.839D-01-0.696D+00 0.281D+00 0.641D+00-0.246D+00-0.222D+00 + Coeff-Com: 0.877D+00 0.149D+00 + Coeff: 0.181D+00-0.225D+00 0.787D-02 0.157D+00-0.103D+00-0.169D+00 + Coeff: 0.197D+00-0.813D-01 0.171D+00-0.393D-02 0.196D+00-0.271D-01 + Coeff: -0.839D-01-0.696D+00 0.281D+00 0.641D+00-0.246D+00-0.222D+00 + Coeff: 0.877D+00 0.149D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.08D-07 MaxDP=1.68D-05 DE=-1.78D-08 OVMax= 2.82D-05 + + Cycle 65 Pass 1 IDiag 3: + E= 89.1509505345939 Delta-E= -0.000000008212 Rises=F Damp=F + DIIS: error= 8.08D-06 at cycle 65 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.05D-06 + ErrMax= 8.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.12D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.653D-01 0.398D-01 0.307D-01 0.413D-01-0.875D-01-0.174D+00 + Coeff-Com: 0.240D+00-0.606D-01 0.402D+00-0.214D+00-0.643D+00 0.269D+00 + Coeff-Com: -0.258D+00 0.203D+00 0.918D-01 0.585D+00-0.312D+00-0.111D+00 + Coeff-Com: 0.319D+01-0.217D+01 + Coeff: -0.653D-01 0.398D-01 0.307D-01 0.413D-01-0.875D-01-0.174D+00 + Coeff: 0.240D+00-0.606D-01 0.402D+00-0.214D+00-0.643D+00 0.269D+00 + Coeff: -0.258D+00 0.203D+00 0.918D-01 0.585D+00-0.312D+00-0.111D+00 + Coeff: 0.319D+01-0.217D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.49D-07 MaxDP=9.14D-06 DE=-8.21D-09 OVMax= 1.40D-05 + + Cycle 66 Pass 1 IDiag 3: + E= 89.1509505402273 Delta-E= 0.000000005633 Rises=F Damp=F + DIIS: error= 8.03D-06 at cycle 66 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.03D-06 + ErrMax= 8.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 1.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.413D-01 0.215D-01-0.216D-01 0.158D+00-0.113D+00-0.211D+00 + Coeff-Com: 0.234D+00-0.736D-01 0.197D+00-0.877D-01 0.895D+00-0.136D+01 + Coeff-Com: 0.115D+01-0.184D+01 0.756D+00 0.623D+00-0.877D-01-0.217D+00 + Coeff-Com: -0.522D+01 0.623D+01 + Coeff: -0.413D-01 0.215D-01-0.216D-01 0.158D+00-0.113D+00-0.211D+00 + Coeff: 0.234D+00-0.736D-01 0.197D+00-0.877D-01 0.895D+00-0.136D+01 + Coeff: 0.115D+01-0.184D+01 0.756D+00 0.623D+00-0.877D-01-0.217D+00 + Coeff: -0.522D+01 0.623D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.94D-07 MaxDP=7.60D-05 DE= 5.63D-09 OVMax= 7.86D-05 + + Cycle 67 Pass 1 IDiag 3: + E= 89.1509505686909 Delta-E= 0.000000028464 Rises=F Damp=F + DIIS: error= 7.81D-06 at cycle 67 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.81D-06 + ErrMax= 7.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 1.12D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.111D+01-0.118D+01 0.481D-01 0.309D-01 0.318D-01-0.158D+00 + Coeff-Com: 0.963D-01-0.423D-01 0.298D+00-0.759D-01-0.457D+00 0.144D+01 + Coeff-Com: -0.151D+01 0.141D+00 0.230D-01 0.696D+00-0.444D+00-0.680D-01 + Coeff-Com: -0.881D+00 0.190D+01 + Coeff: 0.111D+01-0.118D+01 0.481D-01 0.309D-01 0.318D-01-0.158D+00 + Coeff: 0.963D-01-0.423D-01 0.298D+00-0.759D-01-0.457D+00 0.144D+01 + Coeff: -0.151D+01 0.141D+00 0.230D-01 0.696D+00-0.444D+00-0.680D-01 + Coeff: -0.881D+00 0.190D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.00D-07 MaxDP=4.93D-05 DE= 2.85D-08 OVMax= 6.41D-05 + + Cycle 68 Pass 1 IDiag 3: + E= 89.1509505473350 Delta-E= -0.000000021356 Rises=F Damp=F + DIIS: error= 7.87D-06 at cycle 68 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.81D-06 + ErrMax= 7.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 1.10D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.438D+00-0.465D+00 0.119D-01 0.427D-01-0.558D-02-0.210D+00 + Coeff-Com: 0.211D+00-0.697D-01 0.265D+00-0.135D+00-0.248D+00 0.334D+00 + Coeff-Com: -0.283D+00-0.247D+00 0.261D+00 0.453D+00-0.230D+00-0.143D+00 + Coeff-Com: 0.513D+00 0.508D+00 + Coeff: 0.438D+00-0.465D+00 0.119D-01 0.427D-01-0.558D-02-0.210D+00 + Coeff: 0.211D+00-0.697D-01 0.265D+00-0.135D+00-0.248D+00 0.334D+00 + Coeff: -0.283D+00-0.247D+00 0.261D+00 0.453D+00-0.230D+00-0.143D+00 + Coeff: 0.513D+00 0.508D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.81D-07 MaxDP=2.54D-05 DE=-2.14D-08 OVMax= 3.70D-05 + + Cycle 69 Pass 1 IDiag 3: + E= 89.1509505314416 Delta-E= -0.000000015893 Rises=F Damp=F + DIIS: error= 7.92D-06 at cycle 69 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.87D-06 + ErrMax= 7.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 1.09D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.177D+00-0.153D+00-0.392D-01 0.360D-01 0.660D-01-0.350D+00 + Coeff-Com: 0.328D+00-0.107D+00 0.206D+00-0.582D-01-0.181D+00 0.144D+00 + Coeff-Com: 0.180D-01-0.457D+00 0.455D+00 0.821D-01-0.209D+00 0.383D-01 + Coeff-Com: 0.257D+01-0.157D+01 + Coeff: 0.177D+00-0.153D+00-0.392D-01 0.360D-01 0.660D-01-0.350D+00 + Coeff: 0.328D+00-0.107D+00 0.206D+00-0.582D-01-0.181D+00 0.144D+00 + Coeff: 0.180D-01-0.457D+00 0.455D+00 0.821D-01-0.209D+00 0.383D-01 + Coeff: 0.257D+01-0.157D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.02D-07 MaxDP=4.98D-05 DE=-1.59D-08 OVMax= 6.15D-05 + + Cycle 70 Pass 1 IDiag 3: + E= 89.1509505394997 Delta-E= 0.000000008058 Rises=F Damp=F + DIIS: error= 7.77D-06 at cycle 70 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.77D-06 + ErrMax= 7.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 1.11D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.188D+01-0.204D+01 0.138D+00 0.386D-01-0.573D-01-0.471D-01 + Coeff-Com: -0.769D-01 0.803D-01 0.547D+00-0.267D+00-0.434D+00-0.615D+00 + Coeff-Com: 0.307D+00 0.170D+00 0.954D-02 0.667D+00-0.220D+00-0.118D+00 + Coeff-Com: -0.273D+01 0.377D+01 + Coeff: 0.188D+01-0.204D+01 0.138D+00 0.386D-01-0.573D-01-0.471D-01 + Coeff: -0.769D-01 0.803D-01 0.547D+00-0.267D+00-0.434D+00-0.615D+00 + Coeff: 0.307D+00 0.170D+00 0.954D-02 0.667D+00-0.220D+00-0.118D+00 + Coeff: -0.273D+01 0.377D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.52D-06 MaxDP=1.20D-04 DE= 8.06D-09 OVMax= 1.25D-04 + + Cycle 71 Pass 1 IDiag 3: + E= 89.1509505661470 Delta-E= 0.000000026647 Rises=F Damp=F + DIIS: error= 7.65D-06 at cycle 71 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.65D-06 + ErrMax= 7.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 1.08D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.511D+00-0.521D+00-0.328D-01 0.777D-01 0.399D-01-0.272D+00 + Coeff-Com: 0.222D+00-0.795D-01 0.200D+00-0.261D-01 0.101D+00 0.147D+00 + Coeff-Com: -0.104D+00-0.599D+00 0.398D+00 0.195D+00-0.293D+00 0.291D-01 + Coeff-Com: 0.172D-01 0.991D+00 + Coeff: 0.511D+00-0.521D+00-0.328D-01 0.777D-01 0.399D-01-0.272D+00 + Coeff: 0.222D+00-0.795D-01 0.200D+00-0.261D-01 0.101D+00 0.147D+00 + Coeff: -0.104D+00-0.599D+00 0.398D+00 0.195D+00-0.293D+00 0.291D-01 + Coeff: 0.172D-01 0.991D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.84D-07 MaxDP=7.04D-05 DE= 2.66D-08 OVMax= 6.03D-05 + + Cycle 72 Pass 1 IDiag 3: + E= 89.1509505294007 Delta-E= -0.000000036746 Rises=F Damp=F + DIIS: error= 7.74D-06 at cycle 72 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.65D-06 + ErrMax= 7.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 1.06D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.539D+00-0.547D+00-0.422D-01 0.864D-01 0.502D-01-0.277D+00 + Coeff-Com: 0.218D+00-0.834D-01 0.163D+00 0.211D-01 0.214D+00 0.131D+00 + Coeff-Com: -0.127D+00-0.696D+00 0.424D+00 0.180D+00-0.309D+00 0.469D-01 + Coeff-Com: 0.114D+01-0.138D+00 + Coeff: 0.539D+00-0.547D+00-0.422D-01 0.864D-01 0.502D-01-0.277D+00 + Coeff: 0.218D+00-0.834D-01 0.163D+00 0.211D-01 0.214D+00 0.131D+00 + Coeff: -0.127D+00-0.696D+00 0.424D+00 0.180D+00-0.309D+00 0.469D-01 + Coeff: 0.114D+01-0.138D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.39D-08 MaxDP=6.02D-06 DE=-3.67D-08 OVMax= 1.05D-05 + + Cycle 73 Pass 1 IDiag 3: + E= 89.1509505320555 Delta-E= 0.000000002655 Rises=F Damp=F + DIIS: error= 7.72D-06 at cycle 73 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.72D-06 + ErrMax= 7.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 1.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.694D+00-0.756D+00 0.597D-01 0.663D-01-0.936D-01-0.124D+00 + Coeff-Com: 0.159D+00-0.452D-01 0.250D+00-0.157D+00 0.115D+00-0.649D+00 + Coeff-Com: 0.247D+00-0.242D+00 0.112D+00 0.619D+00-0.927D-01-0.176D+00 + Coeff-Com: -0.408D+00 0.142D+01 + Coeff: 0.694D+00-0.756D+00 0.597D-01 0.663D-01-0.936D-01-0.124D+00 + Coeff: 0.159D+00-0.452D-01 0.250D+00-0.157D+00 0.115D+00-0.649D+00 + Coeff: 0.247D+00-0.242D+00 0.112D+00 0.619D+00-0.927D-01-0.176D+00 + Coeff: -0.408D+00 0.142D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.47D-07 MaxDP=4.84D-05 DE= 2.65D-09 OVMax= 8.54D-05 + + Cycle 74 Pass 1 IDiag 3: + E= 89.1509505240829 Delta-E= -0.000000007973 Rises=F Damp=F + DIIS: error= 7.82D-06 at cycle 74 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.72D-06 + ErrMax= 7.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 1.05D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.865D+00-0.974D+00 0.173D+00-0.357D-02-0.210D+00-0.168D+00 + Coeff-Com: 0.240D+00 0.257D-01 0.716D+00-0.541D+00-0.244D+00-0.158D+01 + Coeff-Com: 0.267D+00 0.669D+00 0.122D-01 0.922D+00-0.478D-01-0.181D+00 + Coeff-Com: 0.459D+01-0.353D+01 + Coeff: 0.865D+00-0.974D+00 0.173D+00-0.357D-02-0.210D+00-0.168D+00 + Coeff: 0.240D+00 0.257D-01 0.716D+00-0.541D+00-0.244D+00-0.158D+01 + Coeff: 0.267D+00 0.669D+00 0.122D-01 0.922D+00-0.478D-01-0.181D+00 + Coeff: 0.459D+01-0.353D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.22D-06 MaxDP=1.87D-04 DE=-7.97D-09 OVMax= 1.95D-04 + + Cycle 75 Pass 1 IDiag 3: + E= 89.1509506243028 Delta-E= 0.000000100220 Rises=F Damp=F + DIIS: error= 7.42D-06 at cycle 75 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.42D-06 + ErrMax= 7.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 1.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.948D+00-0.994D+00-0.477D-01 0.184D+00 0.714D-01-0.232D+00 + Coeff-Com: 0.703D-01-0.106D+00 0.100D+00 0.222D+00 0.374D+00 0.330D+00 + Coeff-Com: 0.886D-01-0.165D+01 0.549D+00 0.568D+00-0.517D+00 0.320D-01 + Coeff-Com: -0.223D+00 0.123D+01 + Coeff: 0.948D+00-0.994D+00-0.477D-01 0.184D+00 0.714D-01-0.232D+00 + Coeff: 0.703D-01-0.106D+00 0.100D+00 0.222D+00 0.374D+00 0.330D+00 + Coeff: 0.886D-01-0.165D+01 0.549D+00 0.568D+00-0.517D+00 0.320D-01 + Coeff: -0.223D+00 0.123D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.98D-07 MaxDP=7.66D-05 DE= 1.00D-07 OVMax= 6.99D-05 + + Cycle 76 Pass 1 IDiag 3: + E= 89.1509505944287 Delta-E= -0.000000029874 Rises=F Damp=F + DIIS: error= 7.54D-06 at cycle 76 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.42D-06 + ErrMax= 7.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 1.03D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.357D+00-0.385D+00 0.200D-01 0.564D-01-0.436D-01-0.217D+00 + Coeff-Com: 0.224D+00-0.661D-01 0.334D+00-0.173D+00-0.949D-01-0.205D-01 + Coeff-Com: -0.243D+00-0.107D+00 0.156D+00 0.568D+00-0.307D+00-0.879D-01 + Coeff-Com: 0.850D-01 0.944D+00 + Coeff: 0.357D+00-0.385D+00 0.200D-01 0.564D-01-0.436D-01-0.217D+00 + Coeff: 0.224D+00-0.661D-01 0.334D+00-0.173D+00-0.949D-01-0.205D-01 + Coeff: -0.243D+00-0.107D+00 0.156D+00 0.568D+00-0.307D+00-0.879D-01 + Coeff: 0.850D-01 0.944D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.98D-07 MaxDP=4.89D-05 DE=-2.99D-08 OVMax= 8.49D-05 + + Cycle 77 Pass 1 IDiag 3: + E= 89.1509505866261 Delta-E= -0.000000007803 Rises=F Damp=F + DIIS: error= 7.58D-06 at cycle 77 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.54D-06 + ErrMax= 7.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 1.01D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.269D+00-0.298D+00 0.293D-01 0.593D-01-0.657D-01-0.235D+00 + Coeff-Com: 0.256D+00-0.625D-01 0.367D+00-0.208D+00-0.297D-01-0.101D+00 + Coeff-Com: -0.360D+00 0.332D-01 0.481D-01 0.662D+00-0.318D+00-0.776D-01 + Coeff-Com: 0.136D+01-0.331D+00 + Coeff: 0.269D+00-0.298D+00 0.293D-01 0.593D-01-0.657D-01-0.235D+00 + Coeff: 0.256D+00-0.625D-01 0.367D+00-0.208D+00-0.297D-01-0.101D+00 + Coeff: -0.360D+00 0.332D-01 0.481D-01 0.662D+00-0.318D+00-0.776D-01 + Coeff: 0.136D+01-0.331D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.71D-07 MaxDP=1.17D-05 DE=-7.80D-09 OVMax= 1.89D-05 + + Cycle 78 Pass 1 IDiag 3: + E= 89.1509505938729 Delta-E= 0.000000007247 Rises=F Damp=F + DIIS: error= 7.54D-06 at cycle 78 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.54D-06 + ErrMax= 7.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 1.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.331D+00-0.374D+00 0.165D-01 0.127D+00-0.109D+00-0.246D+00 + Coeff-Com: 0.264D+00-0.580D-01 0.363D+00-0.258D+00 0.263D+00-0.101D+01 + Coeff-Com: 0.842D+00-0.790D+00 0.183D+00 0.777D+00-0.653D-01-0.265D+00 + Coeff-Com: -0.958D+00 0.197D+01 + Coeff: 0.331D+00-0.374D+00 0.165D-01 0.127D+00-0.109D+00-0.246D+00 + Coeff: 0.264D+00-0.580D-01 0.363D+00-0.258D+00 0.263D+00-0.101D+01 + Coeff: 0.842D+00-0.790D+00 0.183D+00 0.777D+00-0.653D-01-0.265D+00 + Coeff: -0.958D+00 0.197D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.66D-07 MaxDP=4.10D-05 DE= 7.25D-09 OVMax= 7.15D-05 + + Cycle 79 Pass 1 IDiag 3: + E= 89.1509505925605 Delta-E= -0.000000001312 Rises=F Damp=F + DIIS: error= 7.59D-06 at cycle 79 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.54D-06 + ErrMax= 7.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 1.01D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.148D+00 0.139D+00 0.166D-02 0.107D+00-0.160D+00-0.339D+00 + Coeff-Com: 0.386D+00-0.635D-01 0.699D+00-0.487D+00-0.246D+00-0.206D+01 + Coeff-Com: 0.167D+01-0.496D+00 0.502D+00 0.761D+00-0.118D+00-0.161D+00 + Coeff-Com: 0.406D+01-0.305D+01 + Coeff: -0.148D+00 0.139D+00 0.166D-02 0.107D+00-0.160D+00-0.339D+00 + Coeff: 0.386D+00-0.635D-01 0.699D+00-0.487D+00-0.246D+00-0.206D+01 + Coeff: 0.167D+01-0.496D+00 0.502D+00 0.761D+00-0.118D+00-0.161D+00 + Coeff: 0.406D+01-0.305D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.06D-06 MaxDP=8.82D-05 DE=-1.31D-09 OVMax= 1.52D-04 + + Cycle 80 Pass 1 IDiag 3: + E= 89.1509506216416 Delta-E= 0.000000029081 Rises=F Damp=F + DIIS: error= 7.41D-06 at cycle 80 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.41D-06 + ErrMax= 7.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-09 BMatP= 1.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.533D+00-0.619D+00 0.444D-01 0.187D+00-0.237D+00-0.126D+00 + Coeff-Com: 0.185D+00-0.314D-01 0.480D+00-0.231D+00 0.414D+00-0.131D+01 + Coeff-Com: 0.488D+00-0.516D+00 0.439D+00 0.678D+00-0.329D+00-0.547D-01 + Coeff-Com: -0.106D+01 0.206D+01 + Coeff: 0.533D+00-0.619D+00 0.444D-01 0.187D+00-0.237D+00-0.126D+00 + Coeff: 0.185D+00-0.314D-01 0.480D+00-0.231D+00 0.414D+00-0.131D+01 + Coeff: 0.488D+00-0.516D+00 0.439D+00 0.678D+00-0.329D+00-0.547D-01 + Coeff: -0.106D+01 0.206D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.61D-07 MaxDP=3.86D-05 DE= 2.91D-08 OVMax= 7.06D-05 + + Cycle 81 Pass 1 IDiag 3: + E= 89.1509506431084 Delta-E= 0.000000021467 Rises=F Damp=F + DIIS: error= 7.43D-06 at cycle 81 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.41D-06 + ErrMax= 7.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-09 BMatP= 9.94D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.410D+00 0.450D+00-0.699D-01 0.113D+00-0.556D-01-0.360D+00 + Coeff-Com: 0.403D+00-0.128D+00 0.384D+00-0.210D+00-0.362D-01-0.702D+00 + Coeff-Com: 0.100D+00 0.191D+00 0.179D+00 0.456D+00-0.195D+00-0.121D+00 + Coeff-Com: -0.133D+01 0.234D+01 + Coeff: -0.410D+00 0.450D+00-0.699D-01 0.113D+00-0.556D-01-0.360D+00 + Coeff: 0.403D+00-0.128D+00 0.384D+00-0.210D+00-0.362D-01-0.702D+00 + Coeff: 0.100D+00 0.191D+00 0.179D+00 0.456D+00-0.195D+00-0.121D+00 + Coeff: -0.133D+01 0.234D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.47D-07 MaxDP=4.67D-05 DE= 2.15D-08 OVMax= 4.32D-05 + + Cycle 82 Pass 1 IDiag 3: + E= 89.1509506615885 Delta-E= 0.000000018480 Rises=F Damp=F + DIIS: error= 7.38D-06 at cycle 82 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.38D-06 + ErrMax= 7.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-09 BMatP= 9.75D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.802D+00-0.865D+00 0.502D-01 0.317D-01-0.501D-01-0.132D+00 + Coeff-Com: 0.129D+00-0.429D-01 0.403D+00-0.209D+00-0.190D+00-0.137D+00 + Coeff-Com: 0.345D+00-0.722D+00 0.483D+00 0.480D+00-0.288D+00-0.104D+00 + Coeff-Com: -0.254D+00 0.127D+01 + Coeff: 0.802D+00-0.865D+00 0.502D-01 0.317D-01-0.501D-01-0.132D+00 + Coeff: 0.129D+00-0.429D-01 0.403D+00-0.209D+00-0.190D+00-0.137D+00 + Coeff: 0.345D+00-0.722D+00 0.483D+00 0.480D+00-0.288D+00-0.104D+00 + Coeff: -0.254D+00 0.127D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.82D-07 MaxDP=4.05D-05 DE= 1.85D-08 OVMax= 6.47D-05 + + Cycle 83 Pass 1 IDiag 3: + E= 89.1509506469656 Delta-E= -0.000000014623 Rises=F Damp=F + DIIS: error= 7.51D-06 at cycle 83 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.38D-06 + ErrMax= 7.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-09 BMatP= 9.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.900D+00-0.973D+00 0.559D-01 0.388D-01-0.646D-01-0.119D+00 + Coeff-Com: 0.117D+00-0.381D-01 0.435D+00-0.219D+00-0.170D+00-0.209D+00 + Coeff-Com: 0.398D+00-0.769D+00 0.492D+00 0.529D+00-0.312D+00-0.116D+00 + Coeff-Com: 0.142D+01-0.401D+00 + Coeff: 0.900D+00-0.973D+00 0.559D-01 0.388D-01-0.646D-01-0.119D+00 + Coeff: 0.117D+00-0.381D-01 0.435D+00-0.219D+00-0.170D+00-0.209D+00 + Coeff: 0.398D+00-0.769D+00 0.492D+00 0.529D+00-0.312D+00-0.116D+00 + Coeff: 0.142D+01-0.401D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.69D-07 MaxDP=1.32D-05 DE=-1.46D-08 OVMax= 2.04D-05 + + Cycle 84 Pass 1 IDiag 3: + E= 89.1509506532557 Delta-E= 0.000000006290 Rises=F Damp=F + DIIS: error= 7.48D-06 at cycle 84 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.48D-06 + ErrMax= 7.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-09 BMatP= 9.77D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.111D+00 0.104D+00-0.207D-01 0.140D+00-0.127D+00-0.228D+00 + Coeff-Com: 0.292D+00-0.851D-01 0.264D+00-0.145D+00 0.457D+00-0.994D+00 + Coeff-Com: 0.336D+00-0.476D+00 0.236D+00 0.644D+00-0.125D+00-0.162D+00 + Coeff-Com: -0.852D+00 0.185D+01 + Coeff: -0.111D+00 0.104D+00-0.207D-01 0.140D+00-0.127D+00-0.228D+00 + Coeff: 0.292D+00-0.851D-01 0.264D+00-0.145D+00 0.457D+00-0.994D+00 + Coeff: 0.336D+00-0.476D+00 0.236D+00 0.644D+00-0.125D+00-0.162D+00 + Coeff: -0.852D+00 0.185D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.00D-07 MaxDP=3.91D-05 DE= 6.29D-09 OVMax= 7.14D-05 + + Cycle 85 Pass 1 IDiag 3: + E= 89.1509506454431 Delta-E= -0.000000007813 Rises=F Damp=F + DIIS: error= 7.48D-06 at cycle 85 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.48D-06 + ErrMax= 7.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-09 BMatP= 9.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.826D+00 0.875D+00-0.744D-01 0.171D+00-0.145D+00-0.353D+00 + Coeff-Com: 0.457D+00-0.135D+00 0.298D+00-0.163D+00 0.409D+00-0.140D+01 + Coeff-Com: 0.448D+00-0.222D+00 0.329D+00 0.542D+00-0.164D+00-0.316D-01 + Coeff-Com: 0.272D+01-0.173D+01 + Coeff: -0.826D+00 0.875D+00-0.744D-01 0.171D+00-0.145D+00-0.353D+00 + Coeff: 0.457D+00-0.135D+00 0.298D+00-0.163D+00 0.409D+00-0.140D+01 + Coeff: 0.448D+00-0.222D+00 0.329D+00 0.542D+00-0.164D+00-0.316D-01 + Coeff: 0.272D+01-0.173D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.26D-07 MaxDP=5.02D-05 DE=-7.81D-09 OVMax= 9.17D-05 + + Cycle 86 Pass 1 IDiag 3: + E= 89.1509506580442 Delta-E= 0.000000012601 Rises=F Damp=F + DIIS: error= 7.39D-06 at cycle 86 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.39D-06 + ErrMax= 7.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-09 BMatP= 9.82D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.481D+00-0.592D+00 0.111D+00 0.110D+00-0.260D+00-0.334D-01 + Coeff-Com: 0.914D-01 0.112D-01 0.650D+00-0.380D+00 0.303D-01-0.148D+01 + Coeff-Com: 0.536D+00-0.485D-01 0.323D+00 0.797D+00-0.269D+00-0.860D-01 + Coeff-Com: -0.211D+01 0.312D+01 + Coeff: 0.481D+00-0.592D+00 0.111D+00 0.110D+00-0.260D+00-0.334D-01 + Coeff: 0.914D-01 0.112D-01 0.650D+00-0.380D+00 0.303D-01-0.148D+01 + Coeff: 0.536D+00-0.485D-01 0.323D+00 0.797D+00-0.269D+00-0.860D-01 + Coeff: -0.211D+01 0.312D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.54D-07 MaxDP=6.78D-05 DE= 1.26D-08 OVMax= 8.24D-05 + + Cycle 87 Pass 1 IDiag 3: + E= 89.1509506917491 Delta-E= 0.000000033705 Rises=F Damp=F + DIIS: error= 7.45D-06 at cycle 87 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.39D-06 + ErrMax= 7.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-09 BMatP= 9.63D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.175D+00 0.189D+00-0.815D-01 0.209D+00-0.650D-01-0.284D+00 + Coeff-Com: 0.296D+00-0.146D+00 0.992D-01 0.885D-01 0.708D+00-0.590D+00 + Coeff-Com: 0.212D+00-0.106D+01 0.427D+00 0.557D+00-0.295D+00-0.989D-01 + Coeff-Com: -0.417D+00 0.143D+01 + Coeff: -0.175D+00 0.189D+00-0.815D-01 0.209D+00-0.650D-01-0.284D+00 + Coeff: 0.296D+00-0.146D+00 0.992D-01 0.885D-01 0.708D+00-0.590D+00 + Coeff: 0.212D+00-0.106D+01 0.427D+00 0.557D+00-0.295D+00-0.989D-01 + Coeff: -0.417D+00 0.143D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.96D-07 MaxDP=2.30D-05 DE= 3.37D-08 OVMax= 3.50D-05 + + Cycle 88 Pass 1 IDiag 3: + E= 89.1509506839584 Delta-E= -0.000000007791 Rises=F Damp=F + DIIS: error= 7.42D-06 at cycle 88 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.42D-06 + ErrMax= 7.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-09 BMatP= 9.41D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.305D+00-0.346D+00 0.273D-01 0.827D-01-0.883D-01-0.174D+00 + Coeff-Com: 0.200D+00-0.613D-01 0.326D+00-0.170D+00 0.126D+00-0.508D+00 + Coeff-Com: 0.139D+00-0.359D+00 0.301D+00 0.588D+00-0.217D+00-0.193D+00 + Coeff-Com: 0.251D+00 0.770D+00 + Coeff: 0.305D+00-0.346D+00 0.273D-01 0.827D-01-0.883D-01-0.174D+00 + Coeff: 0.200D+00-0.613D-01 0.326D+00-0.170D+00 0.126D+00-0.508D+00 + Coeff: 0.139D+00-0.359D+00 0.301D+00 0.588D+00-0.217D+00-0.193D+00 + Coeff: 0.251D+00 0.770D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.36D-07 MaxDP=4.16D-05 DE=-7.79D-09 OVMax= 7.14D-05 + + Cycle 89 Pass 1 IDiag 3: + E= 89.1509506775683 Delta-E= -0.000000006390 Rises=F Damp=F + DIIS: error= 7.46D-06 at cycle 89 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.42D-06 + ErrMax= 7.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-09 BMatP= 9.37D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.718D+00-0.835D+00 0.159D+00 0.858D-02-0.204D+00-0.539D-01 + Coeff-Com: 0.136D+00 0.523D-02 0.589D+00-0.401D+00 0.934D-01-0.105D+01 + Coeff-Com: -0.676D-01 0.386D+00 0.120D+00 0.829D+00-0.183D+00-0.286D+00 + Coeff-Com: 0.310D+01-0.206D+01 + Coeff: 0.718D+00-0.835D+00 0.159D+00 0.858D-02-0.204D+00-0.539D-01 + Coeff: 0.136D+00 0.523D-02 0.589D+00-0.401D+00 0.934D-01-0.105D+01 + Coeff: -0.676D-01 0.386D+00 0.120D+00 0.829D+00-0.183D+00-0.286D+00 + Coeff: 0.310D+01-0.206D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.70D-07 MaxDP=7.62D-05 DE=-6.39D-09 OVMax= 1.04D-04 + + Cycle 90 Pass 1 IDiag 3: + E= 89.1509507192759 Delta-E= 0.000000041708 Rises=F Damp=F + DIIS: error= 7.40D-06 at cycle 90 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.40D-06 + ErrMax= 7.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-09 BMatP= 9.51D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.321D+00 0.348D+00-0.756D-01 0.147D+00-0.117D-01-0.302D+00 + Coeff-Com: 0.262D+00-0.114D+00 0.258D+00-0.258D-01-0.230D-01-0.537D-01 + Coeff-Com: 0.489D+00-0.115D+01 0.617D+00 0.355D+00-0.380D+00-0.261D-01 + Coeff-Com: -0.913D+00 0.192D+01 + Coeff: -0.321D+00 0.348D+00-0.756D-01 0.147D+00-0.117D-01-0.302D+00 + Coeff: 0.262D+00-0.114D+00 0.258D+00-0.258D-01-0.230D-01-0.537D-01 + Coeff: 0.489D+00-0.115D+01 0.617D+00 0.355D+00-0.380D+00-0.261D-01 + Coeff: -0.913D+00 0.192D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.23D-07 MaxDP=2.34D-05 DE= 4.17D-08 OVMax= 4.33D-05 + + Cycle 91 Pass 1 IDiag 1: + E= 89.1509507267119 Delta-E= 0.000000007436 Rises=F Damp=F + DIIS: error= 7.33D-06 at cycle 91 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.33D-06 + ErrMax= 7.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.07D-09 BMatP= 9.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.585D+00-0.668D+00 0.118D+00 0.832D-03-0.147D+00-0.617D-01 + Coeff-Com: 0.132D+00-0.376D-02 0.415D+00-0.290D+00 0.825D-01-0.754D+00 + Coeff-Com: -0.249D+00 0.388D+00 0.151D+00 0.698D+00-0.172D+00-0.258D+00 + Coeff-Com: -0.777D+00 0.181D+01 + Coeff: 0.585D+00-0.668D+00 0.118D+00 0.832D-03-0.147D+00-0.617D-01 + Coeff: 0.132D+00-0.376D-02 0.415D+00-0.290D+00 0.825D-01-0.754D+00 + Coeff: -0.249D+00 0.388D+00 0.151D+00 0.698D+00-0.172D+00-0.258D+00 + Coeff: -0.777D+00 0.181D+01 + RMSDP=1.00D-06 MaxDP=6.83D-05 DE= 7.44D-09 OVMax= 4.33D-05 + + Cycle 92 Pass 1 IDiag 3: + E= 89.1509507437022 Delta-E= 0.000000016990 Rises=F Damp=F + DIIS: error= 7.30D-06 at cycle 92 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.30D-06 + ErrMax= 7.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-09 BMatP= 9.07D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.909D-01 0.849D-01-0.281D-01 0.130D+00-0.872D-01-0.244D+00 + Coeff-Com: 0.280D+00-0.754D-01 0.288D+00-0.148D+00-0.524D-02-0.583D+00 + Coeff-Com: 0.599D+00-0.744D+00 0.425D+00 0.513D+00-0.154D+00-0.172D+00 + Coeff-Com: 0.111D+00 0.902D+00 + Coeff: -0.909D-01 0.849D-01-0.281D-01 0.130D+00-0.872D-01-0.244D+00 + Coeff: 0.280D+00-0.754D-01 0.288D+00-0.148D+00-0.524D-02-0.583D+00 + Coeff: 0.599D+00-0.744D+00 0.425D+00 0.513D+00-0.154D+00-0.172D+00 + Coeff: 0.111D+00 0.902D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.14D-07 MaxDP=4.27D-05 DE= 1.70D-08 OVMax= 7.45D-05 + + Cycle 93 Pass 1 IDiag 3: + E= 89.1509507324054 Delta-E= -0.000000011297 Rises=F Damp=F + DIIS: error= 7.32D-06 at cycle 93 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.30D-06 + ErrMax= 7.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-09 BMatP= 9.00D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.709D+00 0.749D+00-0.108D+00 0.232D+00-0.126D+00-0.373D+00 + Coeff-Com: 0.436D+00-0.124D+00 0.324D+00-0.142D+00-0.424D-02-0.105D+01 + Coeff-Com: 0.124D+01-0.121D+01 0.661D+00 0.426D+00-0.135D+00-0.919D-01 + Coeff-Com: 0.241D+01-0.140D+01 + Coeff: -0.709D+00 0.749D+00-0.108D+00 0.232D+00-0.126D+00-0.373D+00 + Coeff: 0.436D+00-0.124D+00 0.324D+00-0.142D+00-0.424D-02-0.105D+01 + Coeff: 0.124D+01-0.121D+01 0.661D+00 0.426D+00-0.135D+00-0.919D-01 + Coeff: 0.241D+01-0.140D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.39D-07 MaxDP=4.72D-05 DE=-1.13D-08 OVMax= 7.86D-05 + + Cycle 94 Pass 1 IDiag 3: + E= 89.1509507578749 Delta-E= 0.000000025469 Rises=F Damp=F + DIIS: error= 7.22D-06 at cycle 94 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.22D-06 + ErrMax= 7.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-09 BMatP= 9.12D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01-0.113D+01 0.105D+00 0.141D+00-0.139D+00-0.584D-01 + Coeff-Com: 0.213D-01 0.460D-02 0.272D+00-0.331D-01 0.587D+00-0.663D+00 + Coeff-Com: -0.240D+00-0.405D+00 0.233D+00 0.778D+00-0.322D+00-0.173D+00 + Coeff-Com: -0.147D+01 0.249D+01 + Coeff: 0.100D+01-0.113D+01 0.105D+00 0.141D+00-0.139D+00-0.584D-01 + Coeff: 0.213D-01 0.460D-02 0.272D+00-0.331D-01 0.587D+00-0.663D+00 + Coeff: -0.240D+00-0.405D+00 0.233D+00 0.778D+00-0.322D+00-0.173D+00 + Coeff: -0.147D+01 0.249D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.60D-07 MaxDP=5.99D-05 DE= 2.55D-08 OVMax= 5.14D-05 + + Cycle 95 Pass 1 IDiag 3: + E= 89.1509507850242 Delta-E= 0.000000027149 Rises=F Damp=F + DIIS: error= 7.26D-06 at cycle 95 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.22D-06 + ErrMax= 7.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-09 BMatP= 8.93D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.164D+00 0.179D+00-0.570D-01 0.134D+00-0.237D-01-0.284D+00 + Coeff-Com: 0.278D+00-0.967D-01 0.190D+00-0.328D-01 0.245D-01-0.441D-01 + Coeff-Com: 0.741D-01-0.631D+00 0.333D+00 0.499D+00-0.255D+00-0.139D+00 + Coeff-Com: -0.109D+00 0.112D+01 + Coeff: -0.164D+00 0.179D+00-0.570D-01 0.134D+00-0.237D-01-0.284D+00 + Coeff: 0.278D+00-0.967D-01 0.190D+00-0.328D-01 0.245D-01-0.441D-01 + Coeff: 0.741D-01-0.631D+00 0.333D+00 0.499D+00-0.255D+00-0.139D+00 + Coeff: -0.109D+00 0.112D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.37D-07 MaxDP=3.43D-05 DE= 2.71D-08 OVMax= 5.44D-05 + + Cycle 96 Pass 1 IDiag 3: + E= 89.1509507688670 Delta-E= -0.000000016157 Rises=F Damp=F + DIIS: error= 7.21D-06 at cycle 96 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.21D-06 + ErrMax= 7.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-09 BMatP= 8.81D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.523D-01 0.555D-01-0.379D-01 0.118D+00-0.303D-01-0.258D+00 + Coeff-Com: 0.253D+00-0.842D-01 0.213D+00-0.581D-01 0.164D-02-0.723D-01 + Coeff-Com: 0.650D-01-0.565D+00 0.322D+00 0.513D+00-0.246D+00-0.155D+00 + Coeff-Com: 0.896D+00 0.122D+00 + Coeff: -0.523D-01 0.555D-01-0.379D-01 0.118D+00-0.303D-01-0.258D+00 + Coeff: 0.253D+00-0.842D-01 0.213D+00-0.581D-01 0.164D-02-0.723D-01 + Coeff: 0.650D-01-0.565D+00 0.322D+00 0.513D+00-0.246D+00-0.155D+00 + Coeff: 0.896D+00 0.122D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.95D-08 MaxDP=8.09D-06 DE=-1.62D-08 OVMax= 1.33D-05 + + Cycle 97 Pass 1 IDiag 3: + E= 89.1509507660530 Delta-E= -0.000000002814 Rises=F Damp=F + DIIS: error= 7.22D-06 at cycle 97 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.21D-06 + ErrMax= 7.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-09 BMatP= 8.86D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.233D+00-0.263D+00 0.251D-01 0.519D-01-0.575D-01-0.177D+00 + Coeff-Com: 0.196D+00-0.447D-01 0.301D+00-0.181D+00-0.136D+00-0.269D+00 + Coeff-Com: 0.138D+00-0.286D+00 0.272D+00 0.558D+00-0.177D+00-0.195D+00 + Coeff-Com: 0.439D+00 0.571D+00 + Coeff: 0.233D+00-0.263D+00 0.251D-01 0.519D-01-0.575D-01-0.177D+00 + Coeff: 0.196D+00-0.447D-01 0.301D+00-0.181D+00-0.136D+00-0.269D+00 + Coeff: 0.138D+00-0.286D+00 0.272D+00 0.558D+00-0.177D+00-0.195D+00 + Coeff: 0.439D+00 0.571D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.61D-07 MaxDP=3.79D-05 DE=-2.81D-09 OVMax= 6.36D-05 + + Cycle 98 Pass 1 IDiag 3: + E= 89.1509507507672 Delta-E= -0.000000015286 Rises=F Damp=F + DIIS: error= 7.27D-06 at cycle 98 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.22D-06 + ErrMax= 7.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-09 BMatP= 8.86D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.522D+00-0.616D+00 0.886D-01 0.116D+00-0.185D+00-0.103D+00 + Coeff-Com: 0.140D+00-0.499D-02 0.422D+00-0.221D+00 0.152D+00-0.101D+01 + Coeff-Com: 0.173D+00-0.542D-01 0.151D+00 0.862D+00-0.246D+00-0.195D+00 + Coeff-Com: 0.397D+01-0.296D+01 + Coeff: 0.522D+00-0.616D+00 0.886D-01 0.116D+00-0.185D+00-0.103D+00 + Coeff: 0.140D+00-0.499D-02 0.422D+00-0.221D+00 0.152D+00-0.101D+01 + Coeff: 0.173D+00-0.542D-01 0.151D+00 0.862D+00-0.246D+00-0.195D+00 + Coeff: 0.397D+01-0.296D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.40D-06 MaxDP=9.85D-05 DE=-1.53D-08 OVMax= 1.62D-04 + + Cycle 99 Pass 1 IDiag 3: + E= 89.1509508070221 Delta-E= 0.000000056255 Rises=F Damp=F + DIIS: error= 7.14D-06 at cycle 99 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.14D-06 + ErrMax= 7.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-09 BMatP= 9.00D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.497D+00-0.537D+00-0.363D-01 0.208D+00-0.711D-01-0.179D+00 + Coeff-Com: 0.162D+00-0.754D-01 0.278D-01 0.158D+00 0.770D+00-0.785D+00 + Coeff-Com: 0.142D+00-0.892D+00 0.366D+00 0.652D+00-0.275D+00-0.140D+00 + Coeff-Com: -0.330D+00 0.134D+01 + Coeff: 0.497D+00-0.537D+00-0.363D-01 0.208D+00-0.711D-01-0.179D+00 + Coeff: 0.162D+00-0.754D-01 0.278D-01 0.158D+00 0.770D+00-0.785D+00 + Coeff: 0.142D+00-0.892D+00 0.366D+00 0.652D+00-0.275D+00-0.140D+00 + Coeff: -0.330D+00 0.134D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.44D-07 MaxDP=9.80D-06 DE= 5.63D-08 OVMax= 1.54D-05 + + Cycle 100 Pass 1 IDiag 3: + E= 89.1509508030158 Delta-E= -0.000000004006 Rises=F Damp=F + DIIS: error= 7.12D-06 at cycle 100 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.12D-06 + ErrMax= 7.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-09 BMatP= 8.71D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.108D+00-0.140D+00 0.337D-01 0.590D-01-0.926D-01-0.175D+00 + Coeff-Com: 0.210D+00-0.309D-01 0.351D+00-0.241D+00-0.141D+00-0.410D+00 + Coeff-Com: 0.177D+00-0.196D+00 0.256D+00 0.624D+00-0.144D+00-0.273D+00 + Coeff-Com: -0.304D+00 0.133D+01 + Coeff: 0.108D+00-0.140D+00 0.337D-01 0.590D-01-0.926D-01-0.175D+00 + Coeff: 0.210D+00-0.309D-01 0.351D+00-0.241D+00-0.141D+00-0.410D+00 + Coeff: 0.177D+00-0.196D+00 0.256D+00 0.624D+00-0.144D+00-0.273D+00 + Coeff: -0.304D+00 0.133D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.78D-07 MaxDP=5.14D-05 DE=-4.01D-09 OVMax= 8.83D-05 + + Cycle 101 Pass 1 IDiag 3: + E= 89.1509508027348 Delta-E= -0.000000000281 Rises=F Damp=F + DIIS: error= 7.11D-06 at cycle 101 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.11D-06 + ErrMax= 7.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-09 BMatP= 8.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.143D-01-0.568D-01 0.501D-01 0.770D-01-0.167D+00-0.154D+00 + Coeff-Com: 0.235D+00-0.248D-01 0.386D+00-0.270D+00 0.284D+00-0.106D+01 + Coeff-Com: 0.962D-01 0.145D-01 0.225D+00 0.726D+00-0.851D-01-0.332D+00 + Coeff-Com: 0.216D+01-0.112D+01 + Coeff: 0.143D-01-0.568D-01 0.501D-01 0.770D-01-0.167D+00-0.154D+00 + Coeff: 0.235D+00-0.248D-01 0.386D+00-0.270D+00 0.284D+00-0.106D+01 + Coeff: 0.962D-01 0.145D-01 0.225D+00 0.726D+00-0.851D-01-0.332D+00 + Coeff: 0.216D+01-0.112D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.77D-07 MaxDP=4.40D-05 DE=-2.81D-10 OVMax= 7.03D-05 + + Cycle 102 Pass 1 IDiag 3: + E= 89.1509508241406 Delta-E= 0.000000021406 Rises=F Damp=F + DIIS: error= 7.07D-06 at cycle 102 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.07D-06 + ErrMax= 7.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-09 BMatP= 8.73D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.235D+00 0.242D+00-0.166D-01 0.484D-01-0.841D-01-0.194D+00 + Coeff-Com: 0.273D+00-0.676D-01 0.389D+00-0.244D+00-0.518D+00-0.150D-01 + Coeff-Com: 0.231D+00-0.145D+00 0.424D+00 0.286D+00-0.211D+00-0.177D+00 + Coeff-Com: -0.806D+00 0.182D+01 + Coeff: -0.235D+00 0.242D+00-0.166D-01 0.484D-01-0.841D-01-0.194D+00 + Coeff: 0.273D+00-0.676D-01 0.389D+00-0.244D+00-0.518D+00-0.150D-01 + Coeff: 0.231D+00-0.145D+00 0.424D+00 0.286D+00-0.211D+00-0.177D+00 + Coeff: -0.806D+00 0.182D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.03D-07 MaxDP=7.34D-06 DE= 2.14D-08 OVMax= 1.14D-05 + + Cycle 103 Pass 1 IDiag 3: + E= 89.1509508241024 Delta-E= -0.000000000038 Rises=F Damp=F + DIIS: error= 7.07D-06 at cycle 103 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.07D-06 + ErrMax= 7.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-09 BMatP= 8.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.222D+00-0.247D+00 0.103D-01 0.819D-01-0.642D-01-0.185D+00 + Coeff-Com: 0.209D+00-0.462D-01 0.191D+00-0.130D+00 0.245D+00-0.549D+00 + Coeff-Com: 0.264D+00-0.606D+00 0.286D+00 0.669D+00-0.988D-01-0.267D+00 + Coeff-Com: -0.403D+00 0.142D+01 + Coeff: 0.222D+00-0.247D+00 0.103D-01 0.819D-01-0.642D-01-0.185D+00 + Coeff: 0.209D+00-0.462D-01 0.191D+00-0.130D+00 0.245D+00-0.549D+00 + Coeff: 0.264D+00-0.606D+00 0.286D+00 0.669D+00-0.988D-01-0.267D+00 + Coeff: -0.403D+00 0.142D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.78D-07 MaxDP=4.70D-05 DE=-3.82D-11 OVMax= 7.98D-05 + + Cycle 104 Pass 1 IDiag 3: + E= 89.1509508153895 Delta-E= -0.000000008713 Rises=F Damp=F + DIIS: error= 7.06D-06 at cycle 104 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.06D-06 + ErrMax= 7.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-09 BMatP= 8.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.215D+00 0.203D+00 0.736D-02 0.114D+00-0.149D+00-0.199D+00 + Coeff-Com: 0.278D+00-0.530D-01 0.271D+00-0.185D+00 0.348D+00-0.108D+01 + Coeff-Com: 0.464D+00-0.559D+00 0.463D+00 0.605D+00-0.103D+00-0.226D+00 + Coeff-Com: 0.270D+01-0.168D+01 + Coeff: -0.215D+00 0.203D+00 0.736D-02 0.114D+00-0.149D+00-0.199D+00 + Coeff: 0.278D+00-0.530D-01 0.271D+00-0.185D+00 0.348D+00-0.108D+01 + Coeff: 0.464D+00-0.559D+00 0.463D+00 0.605D+00-0.103D+00-0.226D+00 + Coeff: 0.270D+01-0.168D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.30D-07 MaxDP=6.81D-05 DE=-8.71D-09 OVMax= 1.14D-04 + + Cycle 105 Pass 1 IDiag 3: + E= 89.1509508428690 Delta-E= 0.000000027479 Rises=F Damp=F + DIIS: error= 6.99D-06 at cycle 105 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.99D-06 + ErrMax= 6.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-09 BMatP= 8.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.365D+00-0.423D+00 0.214D-01 0.160D+00-0.130D+00-0.162D+00 + Coeff-Com: 0.186D+00-0.591D-01 0.271D+00-0.940D-01 0.154D+00-0.617D+00 + Coeff-Com: 0.363D+00-0.583D+00 0.244D+00 0.760D+00-0.253D+00-0.220D+00 + Coeff-Com: -0.783D+00 0.180D+01 + Coeff: 0.365D+00-0.423D+00 0.214D-01 0.160D+00-0.130D+00-0.162D+00 + Coeff: 0.186D+00-0.591D-01 0.271D+00-0.940D-01 0.154D+00-0.617D+00 + Coeff: 0.363D+00-0.583D+00 0.244D+00 0.760D+00-0.253D+00-0.220D+00 + Coeff: -0.783D+00 0.180D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.43D-07 MaxDP=2.17D-05 DE= 2.75D-08 OVMax= 1.84D-05 + + Cycle 106 Pass 1 IDiag 3: + E= 89.1509508528825 Delta-E= 0.000000010014 Rises=F Damp=F + DIIS: error= 7.01D-06 at cycle 106 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.99D-06 + ErrMax= 7.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-09 BMatP= 8.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.158D+00 0.175D+00-0.216D-01 0.332D-01-0.206D-01-0.212D+00 + Coeff-Com: 0.246D+00-0.609D-01 0.198D+00-0.125D+00 0.905D-01-0.217D+00 + Coeff-Com: -0.150D-01-0.353D+00 0.415D+00 0.351D+00-0.116D+00-0.226D+00 + Coeff-Com: -0.877D+00 0.189D+01 + Coeff: -0.158D+00 0.175D+00-0.216D-01 0.332D-01-0.206D-01-0.212D+00 + Coeff: 0.246D+00-0.609D-01 0.198D+00-0.125D+00 0.905D-01-0.217D+00 + Coeff: -0.150D-01-0.353D+00 0.415D+00 0.351D+00-0.116D+00-0.226D+00 + Coeff: -0.877D+00 0.189D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.21D-07 MaxDP=3.23D-05 DE= 1.00D-08 OVMax= 5.31D-05 + + Cycle 107 Pass 1 IDiag 3: + E= 89.1509508493009 Delta-E= -0.000000003582 Rises=F Damp=F + DIIS: error= 6.96D-06 at cycle 107 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.96D-06 + ErrMax= 6.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-09 BMatP= 8.42D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.108D+00-0.119D+00-0.576D-02 0.683D-01-0.424D-01-0.193D+00 + Coeff-Com: 0.213D+00-0.569D-01 0.217D+00-0.117D+00 0.535D-01-0.247D+00 + Coeff-Com: 0.119D+00-0.462D+00 0.334D+00 0.515D+00-0.160D+00-0.244D+00 + Coeff-Com: 0.988D+00 0.313D-01 + Coeff: 0.108D+00-0.119D+00-0.576D-02 0.683D-01-0.424D-01-0.193D+00 + Coeff: 0.213D+00-0.569D-01 0.217D+00-0.117D+00 0.535D-01-0.247D+00 + Coeff: 0.119D+00-0.462D+00 0.334D+00 0.515D+00-0.160D+00-0.244D+00 + Coeff: 0.988D+00 0.313D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.76D-07 MaxDP=1.39D-05 DE=-3.58D-09 OVMax= 1.57D-05 + + Cycle 108 Pass 1 IDiag 3: + E= 89.1509508418594 Delta-E= -0.000000007441 Rises=F Damp=F + DIIS: error= 6.99D-06 at cycle 108 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.96D-06 + ErrMax= 6.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-09 BMatP= 8.44D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.666D+00-0.709D+00 0.130D-01 0.570D-01 0.488D-02-0.133D+00 + Coeff-Com: 0.800D-01-0.250D-01 0.230D+00-0.679D-01-0.310D+00 0.234D+00 + Coeff-Com: 0.433D-01-0.553D+00 0.325D+00 0.559D+00-0.279D+00-0.155D+00 + Coeff-Com: 0.262D+01-0.160D+01 + Coeff: 0.666D+00-0.709D+00 0.130D-01 0.570D-01 0.488D-02-0.133D+00 + Coeff: 0.800D-01-0.250D-01 0.230D+00-0.679D-01-0.310D+00 0.234D+00 + Coeff: 0.433D-01-0.553D+00 0.325D+00 0.559D+00-0.279D+00-0.155D+00 + Coeff: 0.262D+01-0.160D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.59D-07 MaxDP=1.28D-05 DE=-7.44D-09 OVMax= 1.83D-05 + + Cycle 109 Pass 1 IDiag 3: + E= 89.1509508411064 Delta-E= -0.000000000753 Rises=F Damp=F + DIIS: error= 7.00D-06 at cycle 109 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.99D-06 + ErrMax= 7.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-09 BMatP= 8.49D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.713D-02 0.178D-01-0.359D-01 0.815D-01-0.330D-02-0.245D+00 + Coeff-Com: 0.248D+00-0.675D-01 0.102D+00-0.752D-01 0.307D+00-0.455D+00 + Coeff-Com: 0.309D+00-0.750D+00 0.356D+00 0.515D+00-0.880D-01-0.217D+00 + Coeff-Com: -0.150D+01 0.250D+01 + Coeff: -0.713D-02 0.178D-01-0.359D-01 0.815D-01-0.330D-02-0.245D+00 + Coeff: 0.248D+00-0.675D-01 0.102D+00-0.752D-01 0.307D+00-0.455D+00 + Coeff: 0.309D+00-0.750D+00 0.356D+00 0.515D+00-0.880D-01-0.217D+00 + Coeff: -0.150D+01 0.250D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.16D-07 MaxDP=5.11D-05 DE=-7.53D-10 OVMax= 7.82D-05 + + Cycle 110 Pass 1 IDiag 3: + E= 89.1509508249746 Delta-E= -0.000000016132 Rises=F Damp=F + DIIS: error= 6.96D-06 at cycle 110 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.96D-06 + ErrMax= 6.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-09 BMatP= 8.43D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.680D-01-0.692D-01-0.196D-01 0.733D-01-0.227D-01-0.221D+00 + Coeff-Com: 0.229D+00-0.570D-01 0.185D+00-0.127D+00 0.672D-01-0.285D+00 + Coeff-Com: 0.280D+00-0.625D+00 0.344D+00 0.518D+00-0.110D+00-0.239D+00 + Coeff-Com: 0.123D+01-0.214D+00 + Coeff: 0.680D-01-0.692D-01-0.196D-01 0.733D-01-0.227D-01-0.221D+00 + Coeff: 0.229D+00-0.570D-01 0.185D+00-0.127D+00 0.672D-01-0.285D+00 + Coeff: 0.280D+00-0.625D+00 0.344D+00 0.518D+00-0.110D+00-0.239D+00 + Coeff: 0.123D+01-0.214D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.20D-07 MaxDP=2.26D-05 DE=-1.61D-08 OVMax= 3.05D-05 + + Cycle 111 Pass 1 IDiag 3: + E= 89.1509508289264 Delta-E= 0.000000003952 Rises=F Damp=F + DIIS: error= 6.98D-06 at cycle 111 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.96D-06 + ErrMax= 6.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-09 BMatP= 8.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.474D+00-0.505D+00 0.386D-01-0.226D-01 0.279D-01-0.169D+00 + Coeff-Com: 0.155D+00-0.413D-01 0.258D+00-0.201D+00-0.241D+00 0.918D-01 + Coeff-Com: 0.371D-01-0.319D+00 0.223D+00 0.583D+00-0.151D+00-0.252D+00 + Coeff-Com: 0.134D+01-0.332D+00 + Coeff: 0.474D+00-0.505D+00 0.386D-01-0.226D-01 0.279D-01-0.169D+00 + Coeff: 0.155D+00-0.413D-01 0.258D+00-0.201D+00-0.241D+00 0.918D-01 + Coeff: 0.371D-01-0.319D+00 0.223D+00 0.583D+00-0.151D+00-0.252D+00 + Coeff: 0.134D+01-0.332D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.31D-07 MaxDP=6.28D-05 DE= 3.95D-09 OVMax= 9.11D-05 + + Cycle 112 Pass 1 IDiag 3: + E= 89.1509508027875 Delta-E= -0.000000026139 Rises=F Damp=F + DIIS: error= 7.05D-06 at cycle 112 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.98D-06 + ErrMax= 7.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-09 BMatP= 8.53D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.408D+00-0.446D+00 0.233D-01 0.505D-01-0.330D-01-0.175D+00 + Coeff-Com: 0.166D+00-0.283D-01 0.289D+00-0.200D+00-0.110D+00-0.180D+00 + Coeff-Com: 0.180D+00-0.385D+00 0.191D+00 0.633D+00-0.141D+00-0.250D+00 + Coeff-Com: 0.159D+01-0.585D+00 + Coeff: 0.408D+00-0.446D+00 0.233D-01 0.505D-01-0.330D-01-0.175D+00 + Coeff: 0.166D+00-0.283D-01 0.289D+00-0.200D+00-0.110D+00-0.180D+00 + Coeff: 0.180D+00-0.385D+00 0.191D+00 0.633D+00-0.141D+00-0.250D+00 + Coeff: 0.159D+01-0.585D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.42D-07 MaxDP=6.28D-05 DE=-2.61D-08 OVMax= 8.44D-05 + + Cycle 113 Pass 1 IDiag 3: + E= 89.1509508243280 Delta-E= 0.000000021540 Rises=F Damp=F + DIIS: error= 7.05D-06 at cycle 113 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.05D-06 + ErrMax= 7.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-09 BMatP= 8.65D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.109D+00-0.110D+00-0.618D-02 0.338D-01-0.525D-02-0.211D+00 + Coeff-Com: 0.224D+00-0.536D-01 0.207D+00-0.173D+00-0.958D-01-0.663D-01 + Coeff-Com: 0.207D+00-0.509D+00 0.286D+00 0.477D+00-0.729D-01-0.245D+00 + Coeff-Com: 0.184D+00 0.820D+00 + Coeff: 0.109D+00-0.110D+00-0.618D-02 0.338D-01-0.525D-02-0.211D+00 + Coeff: 0.224D+00-0.536D-01 0.207D+00-0.173D+00-0.958D-01-0.663D-01 + Coeff: 0.207D+00-0.509D+00 0.286D+00 0.477D+00-0.729D-01-0.245D+00 + Coeff: 0.184D+00 0.820D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.09D-07 MaxDP=5.05D-05 DE= 2.15D-08 OVMax= 7.58D-05 + + Cycle 114 Pass 1 IDiag 3: + E= 89.1509507973606 Delta-E= -0.000000026967 Rises=F Damp=F + DIIS: error= 7.08D-06 at cycle 114 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.05D-06 + ErrMax= 7.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-09 BMatP= 8.61D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.153D-01 0.214D-01-0.382D-01 0.984D-01-0.275D-01-0.244D+00 + Coeff-Com: 0.259D+00-0.746D-01 0.172D+00-0.889D-01 0.130D+00-0.184D+00 + Coeff-Com: 0.130D+00-0.635D+00 0.359D+00 0.437D+00-0.111D+00-0.187D+00 + Coeff-Com: 0.219D+01-0.119D+01 + Coeff: -0.153D-01 0.214D-01-0.382D-01 0.984D-01-0.275D-01-0.244D+00 + Coeff: 0.259D+00-0.746D-01 0.172D+00-0.889D-01 0.130D+00-0.184D+00 + Coeff: 0.130D+00-0.635D+00 0.359D+00 0.437D+00-0.111D+00-0.187D+00 + Coeff: 0.219D+01-0.119D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.69D-07 MaxDP=6.79D-05 DE=-2.70D-08 OVMax= 1.05D-04 + + Cycle 115 Pass 1 IDiag 3: + E= 89.1509508278941 Delta-E= 0.000000030534 Rises=F Damp=F + DIIS: error= 7.02D-06 at cycle 115 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.02D-06 + ErrMax= 7.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-09 BMatP= 8.77D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.404D+00-0.452D+00 0.210D-01 0.108D+00-0.970D-01-0.139D+00 + Coeff-Com: 0.152D+00-0.102D-01 0.231D+00-0.145D+00 0.209D+00-0.493D+00 + Coeff-Com: 0.936D-01-0.374D+00 0.159D+00 0.666D+00-0.876D-01-0.256D+00 + Coeff-Com: -0.694D+00 0.170D+01 + Coeff: 0.404D+00-0.452D+00 0.210D-01 0.108D+00-0.970D-01-0.139D+00 + Coeff: 0.152D+00-0.102D-01 0.231D+00-0.145D+00 0.209D+00-0.493D+00 + Coeff: 0.936D-01-0.374D+00 0.159D+00 0.666D+00-0.876D-01-0.256D+00 + Coeff: -0.694D+00 0.170D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.78D-07 MaxDP=2.34D-05 DE= 3.05D-08 OVMax= 2.11D-05 + + Cycle 116 Pass 1 IDiag 3: + E= 89.1509508366462 Delta-E= 0.000000008752 Rises=F Damp=F + DIIS: error= 7.02D-06 at cycle 116 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.02D-06 + ErrMax= 7.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-09 BMatP= 8.58D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.185D+00-0.197D+00-0.277D-02 0.462D-01-0.226D-01-0.176D+00 + Coeff-Com: 0.193D+00-0.493D-01 0.208D+00-0.155D+00-0.943D-01-0.122D+00 + Coeff-Com: 0.306D+00-0.572D+00 0.263D+00 0.540D+00-0.746D-01-0.291D+00 + Coeff-Com: 0.548D-01 0.960D+00 + Coeff: 0.185D+00-0.197D+00-0.277D-02 0.462D-01-0.226D-01-0.176D+00 + Coeff: 0.193D+00-0.493D-01 0.208D+00-0.155D+00-0.943D-01-0.122D+00 + Coeff: 0.306D+00-0.572D+00 0.263D+00 0.540D+00-0.746D-01-0.291D+00 + Coeff: 0.548D-01 0.960D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.75D-07 MaxDP=3.94D-05 DE= 8.75D-09 OVMax= 6.41D-05 + + Cycle 117 Pass 1 IDiag 3: + E= 89.1509508209792 Delta-E= -0.000000015667 Rises=F Damp=F + DIIS: error= 7.05D-06 at cycle 117 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.02D-06 + ErrMax= 7.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-09 BMatP= 8.56D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.648D-01 0.589D-01-0.311D-01 0.123D+00-0.923D-01-0.167D+00 + Coeff-Com: 0.215D+00-0.656D-01 0.210D+00-0.977D-01 0.639D-01-0.537D+00 + Coeff-Com: 0.567D+00-0.733D+00 0.337D+00 0.561D+00-0.963D-01-0.269D+00 + Coeff-Com: 0.309D+01-0.207D+01 + Coeff: -0.648D-01 0.589D-01-0.311D-01 0.123D+00-0.923D-01-0.167D+00 + Coeff: 0.215D+00-0.656D-01 0.210D+00-0.977D-01 0.639D-01-0.537D+00 + Coeff: 0.567D+00-0.733D+00 0.337D+00 0.561D+00-0.963D-01-0.269D+00 + Coeff: 0.309D+01-0.207D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.03D-06 MaxDP=7.51D-05 DE=-1.57D-08 OVMax= 1.20D-04 + + Cycle 118 Pass 1 IDiag 3: + E= 89.1509508611771 Delta-E= 0.000000040198 Rises=F Damp=F + DIIS: error= 6.94D-06 at cycle 118 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.94D-06 + ErrMax= 6.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-09 BMatP= 8.68D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.758D+00-0.827D+00 0.142D-01 0.156D+00-0.816D-01-0.703D-01 + Coeff-Com: 0.502D-01-0.179D-01 0.648D-01 0.520D-01 0.431D+00-0.373D+00 + Coeff-Com: 0.661D-01-0.700D+00 0.218D+00 0.680D+00-0.180D+00-0.258D+00 + Coeff-Com: -0.562D+00 0.158D+01 + Coeff: 0.758D+00-0.827D+00 0.142D-01 0.156D+00-0.816D-01-0.703D-01 + Coeff: 0.502D-01-0.179D-01 0.648D-01 0.520D-01 0.431D+00-0.373D+00 + Coeff: 0.661D-01-0.700D+00 0.218D+00 0.680D+00-0.180D+00-0.258D+00 + Coeff: -0.562D+00 0.158D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.66D-07 MaxDP=1.46D-05 DE= 4.02D-08 OVMax= 1.24D-05 + + Cycle 119 Pass 1 IDiag 3: + E= 89.1509508674799 Delta-E= 0.000000006303 Rises=F Damp=F + DIIS: error= 6.94D-06 at cycle 119 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.94D-06 + ErrMax= 6.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-09 BMatP= 8.46D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.180D+00 0.198D+00-0.187D-01 0.248D-01-0.531D-02-0.259D+00 + Coeff-Com: 0.291D+00-0.739D-01 0.261D+00-0.222D+00-0.151D+00-0.656D-01 + Coeff-Com: 0.135D+00-0.360D+00 0.306D+00 0.469D+00-0.102D+00-0.267D+00 + Coeff-Com: -0.691D+00 0.171D+01 + Coeff: -0.180D+00 0.198D+00-0.187D-01 0.248D-01-0.531D-02-0.259D+00 + Coeff: 0.291D+00-0.739D-01 0.261D+00-0.222D+00-0.151D+00-0.656D-01 + Coeff: 0.135D+00-0.360D+00 0.306D+00 0.469D+00-0.102D+00-0.267D+00 + Coeff: -0.691D+00 0.171D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.09D-07 MaxDP=3.93D-05 DE= 6.30D-09 OVMax= 6.44D-05 + + Cycle 120 Pass 1 IDiag 3: + E= 89.1509508628142 Delta-E= -0.000000004666 Rises=F Damp=F + DIIS: error= 6.90D-06 at cycle 120 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.90D-06 + ErrMax= 6.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-09 BMatP= 8.38D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.880D-01 0.919D-01-0.196D-01 0.726D-01-0.507D-01-0.221D+00 + Coeff-Com: 0.266D+00-0.642D-01 0.210D+00-0.163D+00 0.991D-01-0.342D+00 + Coeff-Com: 0.184D+00-0.433D+00 0.288D+00 0.529D+00-0.882D-01-0.298D+00 + Coeff-Com: 0.167D+01-0.644D+00 + Coeff: -0.880D-01 0.919D-01-0.196D-01 0.726D-01-0.507D-01-0.221D+00 + Coeff: 0.266D+00-0.642D-01 0.210D+00-0.163D+00 0.991D-01-0.342D+00 + Coeff: 0.184D+00-0.433D+00 0.288D+00 0.529D+00-0.882D-01-0.298D+00 + Coeff: 0.167D+01-0.644D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.11D-07 MaxDP=1.77D-05 DE=-4.67D-09 OVMax= 2.63D-05 + + Cycle 121 Pass 1 IDiag 1: + E= 89.1509508675326 Delta-E= 0.000000004718 Rises=F Damp=F + DIIS: error= 6.89D-06 at cycle 121 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.89D-06 + ErrMax= 6.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-09 BMatP= 8.43D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.280D+00-0.303D+00 0.168D-01 0.286D-01-0.205D-01-0.177D+00 + Coeff-Com: 0.187D+00-0.415D-01 0.269D+00-0.203D+00-0.237D+00 0.615D-02 + Coeff-Com: 0.221D+00-0.471D+00 0.289D+00 0.518D+00-0.137D+00-0.238D+00 + Coeff-Com: -0.101D+00 0.111D+01 + Coeff: 0.280D+00-0.303D+00 0.168D-01 0.286D-01-0.205D-01-0.177D+00 + Coeff: 0.187D+00-0.415D-01 0.269D+00-0.203D+00-0.237D+00 0.615D-02 + Coeff: 0.221D+00-0.471D+00 0.289D+00 0.518D+00-0.137D+00-0.238D+00 + Coeff: -0.101D+00 0.111D+01 + RMSDP=4.60D-07 MaxDP=3.63D-05 DE= 4.72D-09 OVMax= 2.63D-05 + + Cycle 122 Pass 1 IDiag 3: + E= 89.1509508509471 Delta-E= -0.000000016586 Rises=F Damp=F + DIIS: error= 6.96D-06 at cycle 122 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.89D-06 + ErrMax= 6.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-09 BMatP= 8.41D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.513D+00-0.559D+00 0.445D-01 0.200D-03-0.196D-01-0.150D+00 + Coeff-Com: 0.144D+00-0.250D-01 0.400D+00-0.290D+00-0.547D+00 0.224D+00 + Coeff-Com: 0.201D+00-0.333D+00 0.331D+00 0.471D+00-0.213D+00-0.209D+00 + Coeff-Com: 0.268D+01-0.167D+01 + Coeff: 0.513D+00-0.559D+00 0.445D-01 0.200D-03-0.196D-01-0.150D+00 + Coeff: 0.144D+00-0.250D-01 0.400D+00-0.290D+00-0.547D+00 0.224D+00 + Coeff: 0.201D+00-0.333D+00 0.331D+00 0.471D+00-0.213D+00-0.209D+00 + Coeff: 0.268D+01-0.167D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.55D-07 MaxDP=5.97D-05 DE=-1.66D-08 OVMax= 1.01D-04 + + Cycle 123 Pass 1 IDiag 3: + E= 89.1509508778963 Delta-E= 0.000000026949 Rises=F Damp=F + DIIS: error= 6.91D-06 at cycle 123 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.91D-06 + ErrMax= 6.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-09 BMatP= 8.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.835D-01 0.826D-01-0.437D-01 0.166D+00-0.102D+00-0.196D+00 + Coeff-Com: 0.245D+00-0.701D-01 0.101D+00 0.374D-02 0.334D+00-0.772D+00 + Coeff-Com: 0.456D+00-0.717D+00 0.299D+00 0.583D+00-0.157D+00-0.134D+00 + Coeff-Com: -0.966D+00 0.197D+01 + Coeff: -0.835D-01 0.826D-01-0.437D-01 0.166D+00-0.102D+00-0.196D+00 + Coeff: 0.245D+00-0.701D-01 0.101D+00 0.374D-02 0.334D+00-0.772D+00 + Coeff: 0.456D+00-0.717D+00 0.299D+00 0.583D+00-0.157D+00-0.134D+00 + Coeff: -0.966D+00 0.197D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.63D-07 MaxDP=2.13D-05 DE= 2.69D-08 OVMax= 1.92D-05 + + Cycle 124 Pass 1 IDiag 3: + E= 89.1509508886256 Delta-E= 0.000000010729 Rises=F Damp=F + DIIS: error= 6.84D-06 at cycle 124 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.84D-06 + ErrMax= 6.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-09 BMatP= 8.36D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.515D+00-0.581D+00 0.739D-01 0.944D-02-0.604D-01-0.106D+00 + Coeff-Com: 0.108D+00-0.615D-02 0.398D+00-0.272D+00-0.328D+00-0.309D-01 + Coeff-Com: 0.532D-01-0.173D+00 0.193D+00 0.647D+00-0.150D+00-0.318D+00 + Coeff-Com: -0.101D+01 0.204D+01 + Coeff: 0.515D+00-0.581D+00 0.739D-01 0.944D-02-0.604D-01-0.106D+00 + Coeff: 0.108D+00-0.615D-02 0.398D+00-0.272D+00-0.328D+00-0.309D-01 + Coeff: 0.532D-01-0.173D+00 0.193D+00 0.647D+00-0.150D+00-0.318D+00 + Coeff: -0.101D+01 0.204D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.00D-07 MaxDP=4.78D-05 DE= 1.07D-08 OVMax= 5.36D-05 + + Cycle 125 Pass 1 IDiag 3: + E= 89.1509508979461 Delta-E= 0.000000009321 Rises=F Damp=F + DIIS: error= 6.85D-06 at cycle 125 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.84D-06 + ErrMax= 6.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-09 BMatP= 8.25D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.254D+00-0.276D+00 0.758D-02 0.520D-01-0.245D-01-0.176D+00 + Coeff-Com: 0.179D+00-0.434D-01 0.228D+00-0.133D+00-0.706D-01-0.124D-01 + Coeff-Com: 0.106D+00-0.563D+00 0.285D+00 0.583D+00-0.164D+00-0.253D+00 + Coeff-Com: 0.683D+00 0.339D+00 + Coeff: 0.254D+00-0.276D+00 0.758D-02 0.520D-01-0.245D-01-0.176D+00 + Coeff: 0.179D+00-0.434D-01 0.228D+00-0.133D+00-0.706D-01-0.124D-01 + Coeff: 0.106D+00-0.563D+00 0.285D+00 0.583D+00-0.164D+00-0.253D+00 + Coeff: 0.683D+00 0.339D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.04D-07 MaxDP=3.56D-05 DE= 9.32D-09 OVMax= 3.04D-05 + + Cycle 126 Pass 1 IDiag 3: + E= 89.1509508812860 Delta-E= -0.000000016660 Rises=F Damp=F + DIIS: error= 6.86D-06 at cycle 126 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.85D-06 + ErrMax= 6.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-09 BMatP= 8.27D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.230D+00-0.220D+00-0.541D-01 0.777D-01 0.568D-01-0.243D+00 + Coeff-Com: 0.201D+00-0.748D-01 0.548D-01 0.615D-01 0.265D+00 0.440D+00 + Coeff-Com: -0.198D+00-0.115D+01 0.466D+00 0.504D+00-0.263D+00-0.166D+00 + Coeff-Com: 0.194D+01-0.926D+00 + Coeff: 0.230D+00-0.220D+00-0.541D-01 0.777D-01 0.568D-01-0.243D+00 + Coeff: 0.201D+00-0.748D-01 0.548D-01 0.615D-01 0.265D+00 0.440D+00 + Coeff: -0.198D+00-0.115D+01 0.466D+00 0.504D+00-0.263D+00-0.166D+00 + Coeff: 0.194D+01-0.926D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.84D-07 MaxDP=1.08D-05 DE=-1.67D-08 OVMax= 2.25D-05 + + Cycle 127 Pass 1 IDiag 3: + E= 89.1509508848731 Delta-E= 0.000000003587 Rises=F Damp=F + DIIS: error= 6.83D-06 at cycle 127 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.83D-06 + ErrMax= 6.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-09 BMatP= 8.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.959D+00-0.104D+01 0.909D-01 0.114D-01-0.423D-01-0.485D-01 + Coeff-Com: 0.285D-01 0.174D-01 0.193D+00-0.127D+00 0.173D+00-0.735D+00 + Coeff-Com: -0.818D-01 0.193D+00-0.967D-02 0.824D+00-0.693D-01-0.363D+00 + Coeff-Com: -0.217D+01 0.320D+01 + Coeff: 0.959D+00-0.104D+01 0.909D-01 0.114D-01-0.423D-01-0.485D-01 + Coeff: 0.285D-01 0.174D-01 0.193D+00-0.127D+00 0.173D+00-0.735D+00 + Coeff: -0.818D-01 0.193D+00-0.967D-02 0.824D+00-0.693D-01-0.363D+00 + Coeff: -0.217D+01 0.320D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.03D-07 MaxDP=5.15D-05 DE= 3.59D-09 OVMax= 5.02D-05 + + Cycle 128 Pass 1 IDiag 3: + E= 89.1509508972831 Delta-E= 0.000000012410 Rises=F Damp=F + DIIS: error= 6.77D-06 at cycle 128 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.77D-06 + ErrMax= 6.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-09 BMatP= 8.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.313D+00-0.312D+00-0.415D-01 0.670D-01 0.717D-01-0.262D+00 + Coeff-Com: 0.198D+00-0.710D-01 0.179D+00-0.799D-01-0.363D+00 0.765D+00 + Coeff-Com: 0.247D+00-0.122D+01 0.483D+00 0.452D+00-0.277D+00-0.168D+00 + Coeff-Com: -0.371D+00 0.139D+01 + Coeff: 0.313D+00-0.312D+00-0.415D-01 0.670D-01 0.717D-01-0.262D+00 + Coeff: 0.198D+00-0.710D-01 0.179D+00-0.799D-01-0.363D+00 0.765D+00 + Coeff: 0.247D+00-0.122D+01 0.483D+00 0.452D+00-0.277D+00-0.168D+00 + Coeff: -0.371D+00 0.139D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.97D-07 MaxDP=4.44D-05 DE= 1.24D-08 OVMax= 4.38D-05 + + Cycle 129 Pass 1 IDiag 3: + E= 89.1509508750705 Delta-E= -0.000000022213 Rises=F Damp=F + DIIS: error= 6.81D-06 at cycle 129 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.77D-06 + ErrMax= 6.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-09 BMatP= 8.16D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.338D+00-0.343D+00-0.327D-01 0.666D-01 0.565D-01-0.248D+00 + Coeff-Com: 0.192D+00-0.656D-01 0.189D+00-0.857D-01-0.307D+00 0.603D+00 + Coeff-Com: 0.267D+00-0.114D+01 0.453D+00 0.488D+00-0.255D+00-0.195D+00 + Coeff-Com: 0.126D+01-0.244D+00 + Coeff: 0.338D+00-0.343D+00-0.327D-01 0.666D-01 0.565D-01-0.248D+00 + Coeff: 0.192D+00-0.656D-01 0.189D+00-0.857D-01-0.307D+00 0.603D+00 + Coeff: 0.267D+00-0.114D+01 0.453D+00 0.488D+00-0.255D+00-0.195D+00 + Coeff: 0.126D+01-0.244D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.10D-07 MaxDP=1.40D-05 DE=-2.22D-08 OVMax= 1.87D-05 + + Cycle 130 Pass 1 IDiag 3: + E= 89.1509508804729 Delta-E= 0.000000005402 Rises=F Damp=F + DIIS: error= 6.80D-06 at cycle 130 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.80D-06 + ErrMax= 6.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-09 BMatP= 8.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.370D+00-0.388D+00 0.193D-01 0.400D-02 0.166D-01-0.164D+00 + Coeff-Com: 0.157D+00-0.338D-01 0.171D+00-0.143D+00-0.109D+00 0.531D-01 + Coeff-Com: -0.263D-01-0.310D+00 0.186D+00 0.563D+00-0.103D+00-0.276D+00 + Coeff-Com: 0.225D-01 0.990D+00 + Coeff: 0.370D+00-0.388D+00 0.193D-01 0.400D-02 0.166D-01-0.164D+00 + Coeff: 0.157D+00-0.338D-01 0.171D+00-0.143D+00-0.109D+00 0.531D-01 + Coeff: -0.263D-01-0.310D+00 0.186D+00 0.563D+00-0.103D+00-0.276D+00 + Coeff: 0.225D-01 0.990D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.86D-07 MaxDP=3.51D-05 DE= 5.40D-09 OVMax= 5.58D-05 + + Cycle 131 Pass 1 IDiag 3: + E= 89.1509508621439 Delta-E= -0.000000018329 Rises=F Damp=F + DIIS: error= 6.85D-06 at cycle 131 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.80D-06 + ErrMax= 6.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-09 BMatP= 8.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.662D+00-0.720D+00 0.489D-01 0.633D-01-0.560D-01-0.595D-01 + Coeff-Com: 0.466D-01 0.103D-02 0.899D-01-0.209D-02 0.389D+00-0.342D+00 + Coeff-Com: -0.543D+00 0.806D-01-0.536D-02 0.774D+00-0.193D+00-0.249D+00 + Coeff-Com: 0.363D+01-0.262D+01 + Coeff: 0.662D+00-0.720D+00 0.489D-01 0.633D-01-0.560D-01-0.595D-01 + Coeff: 0.466D-01 0.103D-02 0.899D-01-0.209D-02 0.389D+00-0.342D+00 + Coeff: -0.543D+00 0.806D-01-0.536D-02 0.774D+00-0.193D+00-0.249D+00 + Coeff: 0.363D+01-0.262D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.30D-06 MaxDP=9.26D-05 DE=-1.83D-08 OVMax= 1.42D-04 + + Cycle 132 Pass 1 IDiag 3: + E= 89.1509509130174 Delta-E= 0.000000050873 Rises=F Damp=F + DIIS: error= 6.73D-06 at cycle 132 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.73D-06 + ErrMax= 6.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-09 BMatP= 8.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.677D+00-0.716D+00-0.175D-01 0.130D+00 0.310D-02-0.181D+00 + Coeff-Com: 0.118D+00-0.396D-01 0.102D+00 0.339D-01 0.182D+00-0.260D+00 + Coeff-Com: 0.943D-01-0.629D+00 0.275D+00 0.634D+00-0.218D+00-0.202D+00 + Coeff-Com: -0.461D+00 0.147D+01 + Coeff: 0.677D+00-0.716D+00-0.175D-01 0.130D+00 0.310D-02-0.181D+00 + Coeff: 0.118D+00-0.396D-01 0.102D+00 0.339D-01 0.182D+00-0.260D+00 + Coeff: 0.943D-01-0.629D+00 0.275D+00 0.634D+00-0.218D+00-0.202D+00 + Coeff: -0.461D+00 0.147D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.44D-07 MaxDP=1.13D-05 DE= 5.09D-08 OVMax= 1.35D-05 + + Cycle 133 Pass 1 IDiag 3: + E= 89.1509509184389 Delta-E= 0.000000005421 Rises=F Damp=F + DIIS: error= 6.70D-06 at cycle 133 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.70D-06 + ErrMax= 6.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-09 BMatP= 8.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.418D-01-0.518D-01 0.304D-01-0.199D-01-0.197D-01-0.174D+00 + Coeff-Com: 0.200D+00-0.274D-01 0.280D+00-0.260D+00-0.108D+00-0.170D+00 + Coeff-Com: 0.167D+00-0.365D+00 0.281D+00 0.573D+00-0.750D-01-0.328D+00 + Coeff-Com: -0.952D+00 0.198D+01 + Coeff: 0.418D-01-0.518D-01 0.304D-01-0.199D-01-0.197D-01-0.174D+00 + Coeff: 0.200D+00-0.274D-01 0.280D+00-0.260D+00-0.108D+00-0.170D+00 + Coeff: 0.167D+00-0.365D+00 0.281D+00 0.573D+00-0.750D-01-0.328D+00 + Coeff: -0.952D+00 0.198D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.90D-07 MaxDP=3.89D-05 DE= 5.42D-09 OVMax= 6.51D-05 + + Cycle 134 Pass 1 IDiag 3: + E= 89.1509509222278 Delta-E= 0.000000003789 Rises=F Damp=F + DIIS: error= 6.67D-06 at cycle 134 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.67D-06 + ErrMax= 6.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-09 BMatP= 7.94D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.245D+00-0.264D+00 0.174D-01 0.208D-01-0.139D-01-0.172D+00 + Coeff-Com: 0.175D+00-0.283D-01 0.222D+00-0.173D+00 0.121D-01-0.298D+00 + Coeff-Com: 0.178D+00-0.415D+00 0.284D+00 0.593D+00-0.913D-01-0.319D+00 + Coeff-Com: 0.134D+01-0.312D+00 + Coeff: 0.245D+00-0.264D+00 0.174D-01 0.208D-01-0.139D-01-0.172D+00 + Coeff: 0.175D+00-0.283D-01 0.222D+00-0.173D+00 0.121D-01-0.298D+00 + Coeff: 0.178D+00-0.415D+00 0.284D+00 0.593D+00-0.913D-01-0.319D+00 + Coeff: 0.134D+01-0.312D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.10D-07 MaxDP=1.71D-05 DE= 3.79D-09 OVMax= 1.56D-05 + + Cycle 135 Pass 1 IDiag 3: + E= 89.1509509172738 Delta-E= -0.000000004954 Rises=F Damp=F + DIIS: error= 6.69D-06 at cycle 135 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.67D-06 + ErrMax= 6.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-09 BMatP= 7.99D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.485D+00-0.504D+00-0.134D-01 0.559D-01 0.542D-01-0.215D+00 + Coeff-Com: 0.156D+00-0.522D-01 0.161D+00-0.836D-01-0.222D+00 0.457D+00 + Coeff-Com: 0.355D-01-0.731D+00 0.263D+00 0.590D+00-0.224D+00-0.228D+00 + Coeff-Com: 0.114D+01-0.123D+00 + Coeff: 0.485D+00-0.504D+00-0.134D-01 0.559D-01 0.542D-01-0.215D+00 + Coeff: 0.156D+00-0.522D-01 0.161D+00-0.836D-01-0.222D+00 0.457D+00 + Coeff: 0.355D-01-0.731D+00 0.263D+00 0.590D+00-0.224D+00-0.228D+00 + Coeff: 0.114D+01-0.123D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.35D-07 MaxDP=3.82D-05 DE=-4.95D-09 OVMax= 4.34D-05 + + Cycle 136 Pass 1 IDiag 3: + E= 89.1509508982263 Delta-E= -0.000000019048 Rises=F Damp=F + DIIS: error= 6.74D-06 at cycle 136 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.69D-06 + ErrMax= 6.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-09 BMatP= 8.01D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.367D+00-0.384D+00-0.321D-02 0.290D-01 0.187D-01-0.174D+00 + Coeff-Com: 0.161D+00-0.472D-01 0.229D+00-0.152D+00-0.388D+00 0.209D+00 + Coeff-Com: 0.349D+00-0.589D+00 0.292D+00 0.501D+00-0.160D+00-0.273D+00 + Coeff-Com: 0.177D+01-0.761D+00 + Coeff: 0.367D+00-0.384D+00-0.321D-02 0.290D-01 0.187D-01-0.174D+00 + Coeff: 0.161D+00-0.472D-01 0.229D+00-0.152D+00-0.388D+00 0.209D+00 + Coeff: 0.349D+00-0.589D+00 0.292D+00 0.501D+00-0.160D+00-0.273D+00 + Coeff: 0.177D+01-0.761D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.94D-07 MaxDP=2.61D-05 DE=-1.90D-08 OVMax= 3.49D-05 + + Cycle 137 Pass 1 IDiag 3: + E= 89.1509509097132 Delta-E= 0.000000011487 Rises=F Damp=F + DIIS: error= 6.74D-06 at cycle 137 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.74D-06 + ErrMax= 6.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-09 BMatP= 8.07D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.191D+00-0.190D+00 0.248D-02-0.792D-02 0.267D-01-0.190D+00 + Coeff-Com: 0.195D+00-0.415D-01 0.183D+00-0.173D+00-0.214D+00 0.144D+00 + Coeff-Com: 0.296D-01-0.337D+00 0.280D+00 0.434D+00-0.859D-01-0.257D+00 + Coeff-Com: 0.247D+00 0.763D+00 + Coeff: 0.191D+00-0.190D+00 0.248D-02-0.792D-02 0.267D-01-0.190D+00 + Coeff: 0.195D+00-0.415D-01 0.183D+00-0.173D+00-0.214D+00 0.144D+00 + Coeff: 0.296D-01-0.337D+00 0.280D+00 0.434D+00-0.859D-01-0.257D+00 + Coeff: 0.247D+00 0.763D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.10D-07 MaxDP=4.45D-05 DE= 1.15D-08 OVMax= 6.18D-05 + + Cycle 138 Pass 1 IDiag 3: + E= 89.1509508866393 Delta-E= -0.000000023074 Rises=F Damp=F + DIIS: error= 6.76D-06 at cycle 138 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.74D-06 + ErrMax= 6.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-09 BMatP= 8.06D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.214D+00-0.214D+00-0.157D-01 0.437D-01 0.142D-01-0.175D+00 + Coeff-Com: 0.168D+00-0.448D-01 0.652D-01-0.267D-01 0.181D+00 0.239D-01 + Coeff-Com: -0.254D+00-0.374D+00 0.304D+00 0.430D+00-0.127D+00-0.219D+00 + Coeff-Com: 0.242D+01-0.141D+01 + Coeff: 0.214D+00-0.214D+00-0.157D-01 0.437D-01 0.142D-01-0.175D+00 + Coeff: 0.168D+00-0.448D-01 0.652D-01-0.267D-01 0.181D+00 0.239D-01 + Coeff: -0.254D+00-0.374D+00 0.304D+00 0.430D+00-0.127D+00-0.219D+00 + Coeff: 0.242D+01-0.141D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.51D-07 MaxDP=6.44D-05 DE=-2.31D-08 OVMax= 9.77D-05 + + Cycle 139 Pass 1 IDiag 3: + E= 89.1509509172492 Delta-E= 0.000000030610 Rises=F Damp=F + DIIS: error= 6.69D-06 at cycle 139 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.69D-06 + ErrMax= 6.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-09 BMatP= 8.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.296D+00-0.326D+00 0.925D-02 0.854D-01-0.460D-01-0.208D+00 + Coeff-Com: 0.191D+00-0.121D-01 0.295D+00-0.221D+00-0.263D+00-0.624D-01 + Coeff-Com: 0.260D-01-0.172D+00 0.187D+00 0.569D+00-0.124D+00-0.236D+00 + Coeff-Com: -0.725D+00 0.174D+01 + Coeff: 0.296D+00-0.326D+00 0.925D-02 0.854D-01-0.460D-01-0.208D+00 + Coeff: 0.191D+00-0.121D-01 0.295D+00-0.221D+00-0.263D+00-0.624D-01 + Coeff: 0.260D-01-0.172D+00 0.187D+00 0.569D+00-0.124D+00-0.236D+00 + Coeff: -0.725D+00 0.174D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.91D-07 MaxDP=2.63D-05 DE= 3.06D-08 OVMax= 2.32D-05 + + Cycle 140 Pass 1 IDiag 3: + E= 89.1509509272555 Delta-E= 0.000000010006 Rises=F Damp=F + DIIS: error= 6.67D-06 at cycle 140 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.67D-06 + ErrMax= 6.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-09 BMatP= 8.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.296D+00-0.298D+00-0.110D-01 0.837D-03 0.428D-01-0.166D+00 + Coeff-Com: 0.158D+00-0.445D-01 0.150D+00-0.100D+00-0.222D+00 0.231D+00 + Coeff-Com: 0.245D+00-0.697D+00 0.356D+00 0.418D+00-0.996D-01-0.279D+00 + Coeff-Com: -0.518D+00 0.154D+01 + Coeff: 0.296D+00-0.298D+00-0.110D-01 0.837D-03 0.428D-01-0.166D+00 + Coeff: 0.158D+00-0.445D-01 0.150D+00-0.100D+00-0.222D+00 0.231D+00 + Coeff: 0.245D+00-0.697D+00 0.356D+00 0.418D+00-0.996D-01-0.279D+00 + Coeff: -0.518D+00 0.154D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.63D-07 MaxDP=3.04D-05 DE= 1.00D-08 OVMax= 4.67D-05 + + Cycle 141 Pass 1 IDiag 3: + E= 89.1509509156986 Delta-E= -0.000000011557 Rises=F Damp=F + DIIS: error= 6.69D-06 at cycle 141 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.67D-06 + ErrMax= 6.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-09 BMatP= 7.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.150D+00-0.155D+00-0.206D-01 0.517D-01-0.409D-02-0.185D+00 + Coeff-Com: 0.186D+00-0.383D-01 0.204D+00-0.126D+00-0.238D+00 0.366D-02 + Coeff-Com: 0.437D+00-0.730D+00 0.387D+00 0.418D+00-0.992D-01-0.262D+00 + Coeff-Com: 0.246D+01-0.144D+01 + Coeff: 0.150D+00-0.155D+00-0.206D-01 0.517D-01-0.409D-02-0.185D+00 + Coeff: 0.186D+00-0.383D-01 0.204D+00-0.126D+00-0.238D+00 0.366D-02 + Coeff: 0.437D+00-0.730D+00 0.387D+00 0.418D+00-0.992D-01-0.262D+00 + Coeff: 0.246D+01-0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.63D-07 MaxDP=3.48D-05 DE=-1.16D-08 OVMax= 5.44D-05 + + Cycle 142 Pass 1 IDiag 3: + E= 89.1509509328962 Delta-E= 0.000000017198 Rises=F Damp=F + DIIS: error= 6.66D-06 at cycle 142 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.66D-06 + ErrMax= 6.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-09 BMatP= 8.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.559D+00-0.600D+00 0.846D-03 0.906D-01-0.345D-01-0.109D+00 + Coeff-Com: 0.111D+00-0.368D-01 0.105D+00-0.139D-01 0.461D-01-0.729D-01 + Coeff-Com: 0.614D-01-0.493D+00 0.233D+00 0.556D+00-0.167D+00-0.257D+00 + Coeff-Com: -0.161D+01 0.263D+01 + Coeff: 0.559D+00-0.600D+00 0.846D-03 0.906D-01-0.345D-01-0.109D+00 + Coeff: 0.111D+00-0.368D-01 0.105D+00-0.139D-01 0.461D-01-0.729D-01 + Coeff: 0.614D-01-0.493D+00 0.233D+00 0.556D+00-0.167D+00-0.257D+00 + Coeff: -0.161D+01 0.263D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.37D-07 MaxDP=2.62D-05 DE= 1.72D-08 OVMax= 3.50D-05 + + Cycle 143 Pass 1 IDiag 3: + E= 89.1509509461985 Delta-E= 0.000000013302 Rises=F Damp=F + DIIS: error= 6.64D-06 at cycle 143 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.64D-06 + ErrMax= 6.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-09 BMatP= 7.96D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.205D+00 0.237D+00-0.290D-01-0.406D-02 0.431D-01-0.262D+00 + Coeff-Com: 0.256D+00-0.571D-01 0.232D+00-0.194D+00-0.131D+00 0.198D+00 + Coeff-Com: -0.118D+00-0.377D+00 0.432D+00 0.298D+00-0.123D+00-0.211D+00 + Coeff-Com: -0.225D+01 0.326D+01 + Coeff: -0.205D+00 0.237D+00-0.290D-01-0.406D-02 0.431D-01-0.262D+00 + Coeff: 0.256D+00-0.571D-01 0.232D+00-0.194D+00-0.131D+00 0.198D+00 + Coeff: -0.118D+00-0.377D+00 0.432D+00 0.298D+00-0.123D+00-0.211D+00 + Coeff: -0.225D+01 0.326D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.66D-07 MaxDP=3.06D-05 DE= 1.33D-08 OVMax= 2.67D-05 + + Cycle 144 Pass 1 IDiag 3: + E= 89.1509509591242 Delta-E= 0.000000012926 Rises=F Damp=F + DIIS: error= 6.56D-06 at cycle 144 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.56D-06 + ErrMax= 6.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-09 BMatP= 7.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.120D+01-0.127D+01 0.643D-01-0.568D-01 0.954D-01-0.153D+00 + Coeff-Com: 0.615D-01-0.750D-02 0.313D+00-0.180D+00-0.497D+00 0.805D+00 + Coeff-Com: -0.371D+00-0.408D+00 0.267D+00 0.534D+00-0.230D+00-0.191D+00 + Coeff-Com: -0.235D+01 0.338D+01 + Coeff: 0.120D+01-0.127D+01 0.643D-01-0.568D-01 0.954D-01-0.153D+00 + Coeff: 0.615D-01-0.750D-02 0.313D+00-0.180D+00-0.497D+00 0.805D+00 + Coeff: -0.371D+00-0.408D+00 0.267D+00 0.534D+00-0.230D+00-0.191D+00 + Coeff: -0.235D+01 0.338D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.90D-07 MaxDP=4.33D-05 DE= 1.29D-08 OVMax= 5.33D-05 + + Cycle 145 Pass 1 IDiag 3: + E= 89.1509509724574 Delta-E= 0.000000013333 Rises=F Damp=F + DIIS: error= 6.53D-06 at cycle 145 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.53D-06 + ErrMax= 6.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-09 BMatP= 7.78D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.301D-01 0.117D-01-0.546D-01-0.184D-02 0.126D+00-0.257D+00 + Coeff-Com: 0.206D+00-0.825D-01 0.299D-01 0.326D-01-0.170D+00 0.413D+00 + Coeff-Com: -0.713D-01-0.537D+00 0.326D+00 0.339D+00-0.264D+00-0.912D-01 + Coeff-Com: -0.568D+00 0.158D+01 + Coeff: 0.301D-01 0.117D-01-0.546D-01-0.184D-02 0.126D+00-0.257D+00 + Coeff: 0.206D+00-0.825D-01 0.299D-01 0.326D-01-0.170D+00 0.413D+00 + Coeff: -0.713D-01-0.537D+00 0.326D+00 0.339D+00-0.264D+00-0.912D-01 + Coeff: -0.568D+00 0.158D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.67D-07 MaxDP=4.35D-05 DE= 1.33D-08 OVMax= 4.82D-05 + + Cycle 146 Pass 1 IDiag 3: + E= 89.1509509569541 Delta-E= -0.000000015503 Rises=F Damp=F + DIIS: error= 6.46D-06 at cycle 146 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.46D-06 + ErrMax= 6.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-09 BMatP= 7.65D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.554D+00-0.576D+00 0.305D-01-0.455D-01 0.674D-01-0.181D+00 + Coeff-Com: 0.138D+00-0.244D-01 0.271D+00-0.205D+00-0.405D+00 0.352D+00 + Coeff-Com: -0.139D+00-0.204D+00 0.293D+00 0.462D+00-0.175D+00-0.237D+00 + Coeff-Com: 0.404D-01 0.984D+00 + Coeff: 0.554D+00-0.576D+00 0.305D-01-0.455D-01 0.674D-01-0.181D+00 + Coeff: 0.138D+00-0.244D-01 0.271D+00-0.205D+00-0.405D+00 0.352D+00 + Coeff: -0.139D+00-0.204D+00 0.293D+00 0.462D+00-0.175D+00-0.237D+00 + Coeff: 0.404D-01 0.984D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.39D-07 MaxDP=3.29D-05 DE=-1.55D-08 OVMax= 4.95D-05 + + Cycle 147 Pass 1 IDiag 3: + E= 89.1509509489188 Delta-E= -0.000000008035 Rises=F Damp=F + DIIS: error= 6.50D-06 at cycle 147 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.46D-06 + ErrMax= 6.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-09 BMatP= 7.57D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.709D+00-0.748D+00 0.538D-01-0.564D-01 0.588D-01-0.163D+00 + Coeff-Com: 0.117D+00-0.111D-01 0.313D+00-0.239D+00-0.461D+00 0.369D+00 + Coeff-Com: -0.236D+00-0.558D-01 0.254D+00 0.500D+00-0.182D+00-0.250D+00 + Coeff-Com: 0.156D+01-0.528D+00 + Coeff: 0.709D+00-0.748D+00 0.538D-01-0.564D-01 0.588D-01-0.163D+00 + Coeff: 0.117D+00-0.111D-01 0.313D+00-0.239D+00-0.461D+00 0.369D+00 + Coeff: -0.236D+00-0.558D-01 0.254D+00 0.500D+00-0.182D+00-0.250D+00 + Coeff: 0.156D+01-0.528D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.12D-07 MaxDP=1.51D-05 DE=-8.04D-09 OVMax= 2.12D-05 + + Cycle 148 Pass 1 IDiag 3: + E= 89.1509509569041 Delta-E= 0.000000007985 Rises=F Damp=F + DIIS: error= 6.48D-06 at cycle 148 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.48D-06 + ErrMax= 6.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-09 BMatP= 7.65D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.172D+00-0.174D+00-0.251D-01 0.612D-01 0.892D-02-0.219D+00 + Coeff-Com: 0.203D+00-0.430D-01 0.152D+00-0.131D+00 0.228D+00-0.404D+00 + Coeff-Com: 0.482D+00-0.911D+00 0.318D+00 0.608D+00-0.590D-01-0.279D+00 + Coeff-Com: -0.701D+00 0.171D+01 + Coeff: 0.172D+00-0.174D+00-0.251D-01 0.612D-01 0.892D-02-0.219D+00 + Coeff: 0.203D+00-0.430D-01 0.152D+00-0.131D+00 0.228D+00-0.404D+00 + Coeff: 0.482D+00-0.911D+00 0.318D+00 0.608D+00-0.590D-01-0.279D+00 + Coeff: -0.701D+00 0.171D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.68D-07 MaxDP=2.83D-05 DE= 7.99D-09 OVMax= 4.76D-05 + + Cycle 149 Pass 1 IDiag 3: + E= 89.1509509517264 Delta-E= -0.000000005178 Rises=F Damp=F + DIIS: error= 6.48D-06 at cycle 149 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.48D-06 + ErrMax= 6.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-09 BMatP= 7.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.731D-01-0.601D-01-0.331D-01 0.383D-01 0.309D-01-0.240D+00 + Coeff-Com: 0.222D+00-0.501D-01 0.179D+00-0.144D+00 0.316D-01-0.270D+00 + Coeff-Com: 0.455D+00-0.824D+00 0.392D+00 0.508D+00-0.862D-01-0.234D+00 + Coeff-Com: 0.151D+01-0.502D+00 + Coeff: 0.731D-01-0.601D-01-0.331D-01 0.383D-01 0.309D-01-0.240D+00 + Coeff: 0.222D+00-0.501D-01 0.179D+00-0.144D+00 0.316D-01-0.270D+00 + Coeff: 0.455D+00-0.824D+00 0.392D+00 0.508D+00-0.862D-01-0.234D+00 + Coeff: 0.151D+01-0.502D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.94D-07 MaxDP=1.50D-05 DE=-5.18D-09 OVMax= 1.42D-05 + + Cycle 150 Pass 1 IDiag 3: + E= 89.1509509479174 Delta-E= -0.000000003809 Rises=F Damp=F + DIIS: error= 6.48D-06 at cycle 150 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.48D-06 + ErrMax= 6.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-09 BMatP= 7.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.574D+00-0.599D+00 0.114D-01 0.585D-03 0.582D-01-0.163D+00 + Coeff-Com: 0.120D+00-0.340D-01 0.144D+00-0.112D+00-0.342D-02 0.271D+00 + Coeff-Com: -0.739D-01-0.553D+00 0.228D+00 0.532D+00-0.132D+00-0.286D+00 + Coeff-Com: 0.153D+01-0.515D+00 + Coeff: 0.574D+00-0.599D+00 0.114D-01 0.585D-03 0.582D-01-0.163D+00 + Coeff: 0.120D+00-0.340D-01 0.144D+00-0.112D+00-0.342D-02 0.271D+00 + Coeff: -0.739D-01-0.553D+00 0.228D+00 0.532D+00-0.132D+00-0.286D+00 + Coeff: 0.153D+01-0.515D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.47D-07 MaxDP=3.38D-05 DE=-3.81D-09 OVMax= 5.32D-05 + + Cycle 151 Pass 1 IDiag 1: + E= 89.1509509342204 Delta-E= -0.000000013697 Rises=F Damp=F + DIIS: error= 6.55D-06 at cycle 151 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.48D-06 + ErrMax= 6.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-09 BMatP= 7.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.576D+00-0.636D+00 0.538D-01 0.245D-01-0.369D-01-0.121D+00 + Coeff-Com: 0.981D-01 0.706D-03 0.359D+00-0.272D+00-0.249D+00-0.178D+00 + Coeff-Com: 0.213D+00-0.278D+00 0.179D+00 0.696D+00-0.160D+00-0.285D+00 + Coeff-Com: 0.261D+01-0.159D+01 + Coeff: 0.576D+00-0.636D+00 0.538D-01 0.245D-01-0.369D-01-0.121D+00 + Coeff: 0.981D-01 0.706D-03 0.359D+00-0.272D+00-0.249D+00-0.178D+00 + Coeff: 0.213D+00-0.278D+00 0.179D+00 0.696D+00-0.160D+00-0.285D+00 + Coeff: 0.261D+01-0.159D+01 + RMSDP=7.20D-07 MaxDP=5.11D-05 DE=-1.37D-08 OVMax= 5.32D-05 + + Cycle 152 Pass 1 IDiag 3: + E= 89.1509509582202 Delta-E= 0.000000024000 Rises=F Damp=F + DIIS: error= 6.51D-06 at cycle 152 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.51D-06 + ErrMax= 6.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-09 BMatP= 7.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.217D+00 0.229D+00-0.445D-01 0.133D+00-0.614D-01-0.244D+00 + Coeff-Com: 0.259D+00-0.584D-01 0.165D+00-0.578D-01 0.181D+00-0.570D+00 + Coeff-Com: 0.515D+00-0.896D+00 0.396D+00 0.571D+00-0.107D+00-0.196D+00 + Coeff-Com: -0.103D+01 0.203D+01 + Coeff: -0.217D+00 0.229D+00-0.445D-01 0.133D+00-0.614D-01-0.244D+00 + Coeff: 0.259D+00-0.584D-01 0.165D+00-0.578D-01 0.181D+00-0.570D+00 + Coeff: 0.515D+00-0.896D+00 0.396D+00 0.571D+00-0.107D+00-0.196D+00 + Coeff: -0.103D+01 0.203D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.56D-07 MaxDP=2.64D-05 DE= 2.40D-08 OVMax= 2.28D-05 + + Cycle 153 Pass 1 IDiag 3: + E= 89.1509509693497 Delta-E= 0.000000011129 Rises=F Damp=F + DIIS: error= 6.46D-06 at cycle 153 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.46D-06 + ErrMax= 6.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-09 BMatP= 7.56D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.514D+00-0.555D+00 0.309D-01 0.295D-01-0.747D-02-0.142D+00 + Coeff-Com: 0.115D+00-0.157D-01 0.242D+00-0.161D+00-0.900D-01 0.599D-02 + Coeff-Com: 0.186D+00-0.563D+00 0.186D+00 0.654D+00-0.122D+00-0.329D+00 + Coeff-Com: -0.195D+00 0.122D+01 + Coeff: 0.514D+00-0.555D+00 0.309D-01 0.295D-01-0.747D-02-0.142D+00 + Coeff: 0.115D+00-0.157D-01 0.242D+00-0.161D+00-0.900D-01 0.599D-02 + Coeff: 0.186D+00-0.563D+00 0.186D+00 0.654D+00-0.122D+00-0.329D+00 + Coeff: -0.195D+00 0.122D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.85D-07 MaxDP=3.19D-05 DE= 1.11D-08 OVMax= 4.91D-05 + + Cycle 154 Pass 1 IDiag 3: + E= 89.1509509607795 Delta-E= -0.000000008570 Rises=F Damp=F + DIIS: error= 6.51D-06 at cycle 154 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.46D-06 + ErrMax= 6.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-09 BMatP= 7.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.604D+00-0.665D+00 0.524D-01 0.372D-01-0.460D-01-0.106D+00 + Coeff-Com: 0.837D-01 0.231D-02 0.307D+00-0.200D+00-0.948D-01-0.221D+00 + Coeff-Com: 0.286D+00-0.484D+00 0.175D+00 0.713D+00-0.127D+00-0.341D+00 + Coeff-Com: 0.189D+01-0.866D+00 + Coeff: 0.604D+00-0.665D+00 0.524D-01 0.372D-01-0.460D-01-0.106D+00 + Coeff: 0.837D-01 0.231D-02 0.307D+00-0.200D+00-0.948D-01-0.221D+00 + Coeff: 0.286D+00-0.484D+00 0.175D+00 0.713D+00-0.127D+00-0.341D+00 + Coeff: 0.189D+01-0.866D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.84D-07 MaxDP=2.08D-05 DE=-8.57D-09 OVMax= 3.32D-05 + + Cycle 155 Pass 1 IDiag 3: + E= 89.1509509710168 Delta-E= 0.000000010237 Rises=F Damp=F + DIIS: error= 6.50D-06 at cycle 155 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.50D-06 + ErrMax= 6.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-09 BMatP= 7.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.999D-01 0.124D+00-0.440D-01 0.470D-01-0.275D-02-0.195D+00 + Coeff-Com: 0.224D+00-0.606D-01 0.110D+00-0.620D-01 0.152D+00-0.112D+00 + Coeff-Com: 0.122D+00-0.642D+00 0.417D+00 0.375D+00-0.125D+00-0.240D+00 + Coeff-Com: -0.200D+01 0.301D+01 + Coeff: -0.999D-01 0.124D+00-0.440D-01 0.470D-01-0.275D-02-0.195D+00 + Coeff: 0.224D+00-0.606D-01 0.110D+00-0.620D-01 0.152D+00-0.112D+00 + Coeff: 0.122D+00-0.642D+00 0.417D+00 0.375D+00-0.125D+00-0.240D+00 + Coeff: -0.200D+01 0.301D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.22D-07 MaxDP=8.71D-06 DE= 1.02D-08 OVMax= 1.40D-05 + + Cycle 156 Pass 1 IDiag 3: + E= 89.1509509746729 Delta-E= 0.000000003656 Rises=F Damp=F + DIIS: error= 6.46D-06 at cycle 156 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.46D-06 + ErrMax= 6.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-09 BMatP= 7.53D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.833D+00-0.899D+00 0.868D-01-0.370D-01-0.779D-02-0.815D-01 + Coeff-Com: 0.628D-01 0.120D-01 0.294D+00-0.243D+00-0.339D+00 0.535D-01 + Coeff-Com: 0.211D-01-0.203D+00 0.113D+00 0.761D+00-0.104D+00-0.346D+00 + Coeff-Com: -0.138D+01 0.240D+01 + Coeff: 0.833D+00-0.899D+00 0.868D-01-0.370D-01-0.779D-02-0.815D-01 + Coeff: 0.628D-01 0.120D-01 0.294D+00-0.243D+00-0.339D+00 0.535D-01 + Coeff: 0.211D-01-0.203D+00 0.113D+00 0.761D+00-0.104D+00-0.346D+00 + Coeff: -0.138D+01 0.240D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.86D-07 MaxDP=2.69D-05 DE= 3.66D-09 OVMax= 4.70D-05 + + Cycle 157 Pass 1 IDiag 3: + E= 89.1509509753168 Delta-E= 0.000000000644 Rises=F Damp=F + DIIS: error= 6.48D-06 at cycle 157 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.46D-06 + ErrMax= 6.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-09 BMatP= 7.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.439D+00-0.464D+00 0.256D-01 0.132D-02 0.120D-01-0.151D+00 + Coeff-Com: 0.139D+00-0.237D-01 0.204D+00-0.159D+00-0.131D+00 0.745D-01 + Coeff-Com: 0.707D-01-0.471D+00 0.220D+00 0.614D+00-0.107D+00-0.313D+00 + Coeff-Com: 0.107D+01-0.502D-01 + Coeff: 0.439D+00-0.464D+00 0.256D-01 0.132D-02 0.120D-01-0.151D+00 + Coeff: 0.139D+00-0.237D-01 0.204D+00-0.159D+00-0.131D+00 0.745D-01 + Coeff: 0.707D-01-0.471D+00 0.220D+00 0.614D+00-0.107D+00-0.313D+00 + Coeff: 0.107D+01-0.502D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.09D-07 MaxDP=2.74D-05 DE= 6.44D-10 OVMax= 2.45D-05 + + Cycle 158 Pass 1 IDiag 3: + E= 89.1509509649431 Delta-E= -0.000000010374 Rises=F Damp=F + DIIS: error= 6.49D-06 at cycle 158 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.48D-06 + ErrMax= 6.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-09 BMatP= 7.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.499D+00-0.497D+00-0.612D-01 0.926D-01 0.810D-01-0.204D+00 + Coeff-Com: 0.146D+00-0.714D-01-0.624D-01 0.138D+00 0.164D+00 0.490D+00 + Coeff-Com: -0.896D-02-0.112D+01 0.340D+00 0.438D+00-0.170D+00-0.209D+00 + Coeff-Com: 0.219D+01-0.118D+01 + Coeff: 0.499D+00-0.497D+00-0.612D-01 0.926D-01 0.810D-01-0.204D+00 + Coeff: 0.146D+00-0.714D-01-0.624D-01 0.138D+00 0.164D+00 0.490D+00 + Coeff: -0.896D-02-0.112D+01 0.340D+00 0.438D+00-0.170D+00-0.209D+00 + Coeff: 0.219D+01-0.118D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.08D-07 MaxDP=1.98D-05 DE=-1.04D-08 OVMax= 4.10D-05 + + Cycle 159 Pass 1 IDiag 3: + E= 89.1509509594207 Delta-E= -0.000000005522 Rises=F Damp=F + DIIS: error= 6.48D-06 at cycle 159 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.48D-06 + ErrMax= 6.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-09 BMatP= 7.56D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.768D+00-0.818D+00 0.733D-01-0.494D-01 0.466D-01-0.119D+00 + Coeff-Com: 0.797D-01 0.814D-02 0.166D+00-0.158D+00-0.101D+00 0.808D-01 + Coeff-Com: -0.221D+00-0.974D-01 0.880D-01 0.608D+00-0.839D-01-0.289D+00 + Coeff-Com: -0.108D+01 0.209D+01 + Coeff: 0.768D+00-0.818D+00 0.733D-01-0.494D-01 0.466D-01-0.119D+00 + Coeff: 0.797D-01 0.814D-02 0.166D+00-0.158D+00-0.101D+00 0.808D-01 + Coeff: -0.221D+00-0.974D-01 0.880D-01 0.608D+00-0.839D-01-0.289D+00 + Coeff: -0.108D+01 0.209D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.12D-07 MaxDP=3.74D-05 DE=-5.52D-09 OVMax= 5.45D-05 + + Cycle 160 Pass 1 IDiag 3: + E= 89.1509509444486 Delta-E= -0.000000014972 Rises=F Damp=F + DIIS: error= 6.52D-06 at cycle 160 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.48D-06 + ErrMax= 6.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-09 BMatP= 7.49D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.526D+00-0.559D+00 0.472D-01-0.243D-01 0.276D-01-0.137D+00 + Coeff-Com: 0.112D+00-0.322D-02 0.188D+00-0.175D+00-0.208D+00 0.888D-01 + Coeff-Com: -0.970D-02-0.245D+00 0.155D+00 0.584D+00-0.963D-01-0.288D+00 + Coeff-Com: 0.144D+01-0.423D+00 + Coeff: 0.526D+00-0.559D+00 0.472D-01-0.243D-01 0.276D-01-0.137D+00 + Coeff: 0.112D+00-0.322D-02 0.188D+00-0.175D+00-0.208D+00 0.888D-01 + Coeff: -0.970D-02-0.245D+00 0.155D+00 0.584D+00-0.963D-01-0.288D+00 + Coeff: 0.144D+01-0.423D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.10D-07 MaxDP=2.76D-05 DE=-1.50D-08 OVMax= 4.70D-05 + + Cycle 161 Pass 1 IDiag 3: + E= 89.1509509542821 Delta-E= 0.000000009833 Rises=F Damp=F + DIIS: error= 6.50D-06 at cycle 161 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.50D-06 + ErrMax= 6.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-09 BMatP= 7.58D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.282D+00-0.279D+00-0.789D-03-0.255D-01 0.743D-01-0.208D+00 + Coeff-Com: 0.183D+00-0.456D-01 0.152D+00-0.139D+00-0.179D+00 0.250D+00 + Coeff-Com: 0.136D+00-0.611D+00 0.294D+00 0.457D+00-0.930D-01-0.256D+00 + Coeff-Com: 0.438D+00 0.571D+00 + Coeff: 0.282D+00-0.279D+00-0.789D-03-0.255D-01 0.743D-01-0.208D+00 + Coeff: 0.183D+00-0.456D-01 0.152D+00-0.139D+00-0.179D+00 0.250D+00 + Coeff: 0.136D+00-0.611D+00 0.294D+00 0.457D+00-0.930D-01-0.256D+00 + Coeff: 0.438D+00 0.571D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.28D-07 MaxDP=5.86D-05 DE= 9.83D-09 OVMax= 4.95D-05 + + Cycle 162 Pass 1 IDiag 3: + E= 89.1509509283915 Delta-E= -0.000000025891 Rises=F Damp=F + DIIS: error= 6.57D-06 at cycle 162 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.50D-06 + ErrMax= 6.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-09 BMatP= 7.58D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.456D+00-0.463D+00-0.162D-01 0.288D-01 0.678D-01-0.221D+00 + Coeff-Com: 0.165D+00-0.430D-01 0.134D+00-0.718D-01-0.447D-01 0.152D+00 + Coeff-Com: 0.218D+00-0.835D+00 0.334D+00 0.504D+00-0.132D+00-0.240D+00 + Coeff-Com: 0.194D+01-0.929D+00 + Coeff: 0.456D+00-0.463D+00-0.162D-01 0.288D-01 0.678D-01-0.221D+00 + Coeff: 0.165D+00-0.430D-01 0.134D+00-0.718D-01-0.447D-01 0.152D+00 + Coeff: 0.218D+00-0.835D+00 0.334D+00 0.504D+00-0.132D+00-0.240D+00 + Coeff: 0.194D+01-0.929D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.77D-07 MaxDP=4.91D-05 DE=-2.59D-08 OVMax= 5.51D-05 + + Cycle 163 Pass 1 IDiag 3: + E= 89.1509509533489 Delta-E= 0.000000024957 Rises=F Damp=F + DIIS: error= 6.50D-06 at cycle 163 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.50D-06 + ErrMax= 6.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-09 BMatP= 7.72D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.363D+00-0.382D+00 0.185D-01 0.127D-01 0.595D-02-0.185D+00 + Coeff-Com: 0.178D+00-0.166D-01 0.211D+00-0.201D+00-0.234D+00 0.324D-01 + Coeff-Com: 0.213D+00-0.431D+00 0.211D+00 0.531D+00-0.568D-01-0.280D+00 + Coeff-Com: -0.377D+00 0.139D+01 + Coeff: 0.363D+00-0.382D+00 0.185D-01 0.127D-01 0.595D-02-0.185D+00 + Coeff: 0.178D+00-0.166D-01 0.211D+00-0.201D+00-0.234D+00 0.324D-01 + Coeff: 0.213D+00-0.431D+00 0.211D+00 0.531D+00-0.568D-01-0.280D+00 + Coeff: -0.377D+00 0.139D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.41D-07 MaxDP=1.91D-05 DE= 2.50D-08 OVMax= 3.50D-05 + + Cycle 164 Pass 1 IDiag 3: + E= 89.1509509468897 Delta-E= -0.000000006459 Rises=F Damp=F + DIIS: error= 6.52D-06 at cycle 164 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.50D-06 + ErrMax= 6.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-09 BMatP= 7.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.307D+00-0.328D+00 0.299D-01 0.229D-02-0.538D-02-0.184D+00 + Coeff-Com: 0.177D+00 0.573D-03 0.245D+00-0.242D+00-0.260D+00-0.634D-01 + Coeff-Com: 0.166D+00-0.247D+00 0.190D+00 0.508D+00-0.502D-01-0.252D+00 + Coeff-Com: 0.211D+01-0.111D+01 + Coeff: 0.307D+00-0.328D+00 0.299D-01 0.229D-02-0.538D-02-0.184D+00 + Coeff: 0.177D+00 0.573D-03 0.245D+00-0.242D+00-0.260D+00-0.634D-01 + Coeff: 0.166D+00-0.247D+00 0.190D+00 0.508D+00-0.502D-01-0.252D+00 + Coeff: 0.211D+01-0.111D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.52D-07 MaxDP=1.65D-05 DE=-6.46D-09 OVMax= 2.73D-05 + + Cycle 165 Pass 1 IDiag 3: + E= 89.1509509442185 Delta-E= -0.000000002671 Rises=F Damp=F + DIIS: error= 6.53D-06 at cycle 165 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.52D-06 + ErrMax= 6.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-09 BMatP= 7.65D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.291D+00-0.290D+00 0.197D-02-0.378D-01 0.719D-01-0.182D+00 + Coeff-Com: 0.161D+00-0.338D-01 0.156D+00-0.139D+00-0.118D+00 0.390D-01 + Coeff-Com: 0.356D+00-0.725D+00 0.282D+00 0.513D+00-0.108D+00-0.252D+00 + Coeff-Com: -0.205D+01 0.306D+01 + Coeff: 0.291D+00-0.290D+00 0.197D-02-0.378D-01 0.719D-01-0.182D+00 + Coeff: 0.161D+00-0.338D-01 0.156D+00-0.139D+00-0.118D+00 0.390D-01 + Coeff: 0.356D+00-0.725D+00 0.282D+00 0.513D+00-0.108D+00-0.252D+00 + Coeff: -0.205D+01 0.306D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.72D-07 MaxDP=4.78D-05 DE=-2.67D-09 OVMax= 6.14D-05 + + Cycle 166 Pass 1 IDiag 3: + E= 89.1509509230436 Delta-E= -0.000000021175 Rises=F Damp=F + DIIS: error= 6.59D-06 at cycle 166 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.53D-06 + ErrMax= 6.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-09 BMatP= 7.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.306D+00-0.310D+00-0.187D-02-0.174D-02 0.435D-01-0.185D+00 + Coeff-Com: 0.175D+00-0.404D-01 0.161D+00-0.151D+00-0.228D+00 0.173D+00 + Coeff-Com: 0.313D+00-0.688D+00 0.259D+00 0.524D+00-0.667D-01-0.297D+00 + Coeff-Com: 0.135D+01-0.341D+00 + Coeff: 0.306D+00-0.310D+00-0.187D-02-0.174D-02 0.435D-01-0.185D+00 + Coeff: 0.175D+00-0.404D-01 0.161D+00-0.151D+00-0.228D+00 0.173D+00 + Coeff: 0.313D+00-0.688D+00 0.259D+00 0.524D+00-0.667D-01-0.297D+00 + Coeff: 0.135D+01-0.341D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.50D-07 MaxDP=4.61D-05 DE=-2.12D-08 OVMax= 7.17D-05 + + Cycle 167 Pass 1 IDiag 3: + E= 89.1509509352827 Delta-E= 0.000000012239 Rises=F Damp=F + DIIS: error= 6.55D-06 at cycle 167 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.55D-06 + ErrMax= 6.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-09 BMatP= 7.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.322D+00-0.326D+00 0.196D-01-0.526D-01 0.583D-01-0.159D+00 + Coeff-Com: 0.158D+00-0.344D-01 0.140D+00-0.161D+00-0.112D+00 0.151D+00 + Coeff-Com: 0.961D-01-0.504D+00 0.264D+00 0.472D+00-0.742D-01-0.264D+00 + Coeff-Com: 0.657D+00 0.349D+00 + Coeff: 0.322D+00-0.326D+00 0.196D-01-0.526D-01 0.583D-01-0.159D+00 + Coeff: 0.158D+00-0.344D-01 0.140D+00-0.161D+00-0.112D+00 0.151D+00 + Coeff: 0.961D-01-0.504D+00 0.264D+00 0.472D+00-0.742D-01-0.264D+00 + Coeff: 0.657D+00 0.349D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.28D-07 MaxDP=7.61D-05 DE= 1.22D-08 OVMax= 6.37D-05 + + Cycle 168 Pass 1 IDiag 3: + E= 89.1509509050984 Delta-E= -0.000000030184 Rises=F Damp=F + DIIS: error= 6.65D-06 at cycle 168 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.55D-06 + ErrMax= 6.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-09 BMatP= 7.72D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.565D+00-0.588D+00 0.125D-01 0.464D-02 0.328D-01-0.139D+00 + Coeff-Com: 0.135D+00-0.306D-01 0.878D-01-0.907D-01-0.595D-01 0.218D+00 + Coeff-Com: 0.572D-01-0.622D+00 0.261D+00 0.498D+00-0.696D-01-0.277D+00 + Coeff-Com: 0.145D+01-0.448D+00 + Coeff: 0.565D+00-0.588D+00 0.125D-01 0.464D-02 0.328D-01-0.139D+00 + Coeff: 0.135D+00-0.306D-01 0.878D-01-0.907D-01-0.595D-01 0.218D+00 + Coeff: 0.572D-01-0.622D+00 0.261D+00 0.498D+00-0.696D-01-0.277D+00 + Coeff: 0.145D+01-0.448D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.02D-07 MaxDP=4.42D-05 DE=-3.02D-08 OVMax= 7.19D-05 + + Cycle 169 Pass 1 IDiag 3: + E= 89.1509509229136 Delta-E= 0.000000017815 Rises=F Damp=F + DIIS: error= 6.59D-06 at cycle 169 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.59D-06 + ErrMax= 6.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-09 BMatP= 7.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.132D+00-0.128D+00 0.107D-02-0.624D-02 0.235D-01-0.177D+00 + Coeff-Com: 0.188D+00-0.367D-01 0.148D+00-0.184D+00-0.203D+00 0.115D-02 + Coeff-Com: 0.283D+00-0.435D+00 0.221D+00 0.455D+00 0.813D-02-0.293D+00 + Coeff-Com: 0.250D+00 0.753D+00 + Coeff: 0.132D+00-0.128D+00 0.107D-02-0.624D-02 0.235D-01-0.177D+00 + Coeff: 0.188D+00-0.367D-01 0.148D+00-0.184D+00-0.203D+00 0.115D-02 + Coeff: 0.283D+00-0.435D+00 0.221D+00 0.455D+00 0.813D-02-0.293D+00 + Coeff: 0.250D+00 0.753D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.10D-07 MaxDP=5.88D-05 DE= 1.78D-08 OVMax= 5.25D-05 + + Cycle 170 Pass 1 IDiag 3: + E= 89.1509508971476 Delta-E= -0.000000025766 Rises=F Damp=F + DIIS: error= 6.67D-06 at cycle 170 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.59D-06 + ErrMax= 6.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-09 BMatP= 7.84D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.152D+00-0.147D+00-0.155D-01 0.250D-01 0.646D-02-0.159D+00 + Coeff-Com: 0.182D+00-0.454D-01 0.942D-01-0.114D+00-0.140D+00-0.149D+00 + Coeff-Com: 0.261D+00-0.356D+00 0.251D+00 0.424D+00-0.753D-02-0.259D+00 + Coeff-Com: 0.181D+01-0.816D+00 + Coeff: 0.152D+00-0.147D+00-0.155D-01 0.250D-01 0.646D-02-0.159D+00 + Coeff: 0.182D+00-0.454D-01 0.942D-01-0.114D+00-0.140D+00-0.149D+00 + Coeff: 0.261D+00-0.356D+00 0.251D+00 0.424D+00-0.753D-02-0.259D+00 + Coeff: 0.181D+01-0.816D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.40D-07 MaxDP=4.33D-05 DE=-2.58D-08 OVMax= 4.60D-05 + + Cycle 171 Pass 1 IDiag 3: + E= 89.1509509184225 Delta-E= 0.000000021275 Rises=F Damp=F + DIIS: error= 6.59D-06 at cycle 171 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.59D-06 + ErrMax= 6.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-09 BMatP= 8.00D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.598D+00-0.635D+00 0.112D-01 0.610D-01 0.542D-02-0.156D+00 + Coeff-Com: 0.128D+00-0.171D-01 0.736D-01-0.825D-01 0.309D+00-0.154D+00 + Coeff-Com: 0.298D+00-0.103D+01 0.208D+00 0.735D+00-0.145D-01-0.346D+00 + Coeff-Com: -0.801D+00 0.181D+01 + Coeff: 0.598D+00-0.635D+00 0.112D-01 0.610D-01 0.542D-02-0.156D+00 + Coeff: 0.128D+00-0.171D-01 0.736D-01-0.825D-01 0.309D+00-0.154D+00 + Coeff: 0.298D+00-0.103D+01 0.208D+00 0.735D+00-0.145D-01-0.346D+00 + Coeff: -0.801D+00 0.181D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.54D-07 MaxDP=1.45D-05 DE= 2.13D-08 OVMax= 2.57D-05 + + Cycle 172 Pass 1 IDiag 3: + E= 89.1509509196630 Delta-E= 0.000000001241 Rises=F Damp=F + DIIS: error= 6.61D-06 at cycle 172 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.59D-06 + ErrMax= 6.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-09 BMatP= 7.85D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.418D+00-0.440D+00 0.136D-01 0.266D-01 0.164D-01-0.171D+00 + Coeff-Com: 0.154D+00-0.215D-01 0.124D+00-0.149D+00 0.489D-01-0.304D-01 + Coeff-Com: 0.315D+00-0.794D+00 0.187D+00 0.627D+00 0.727D-02-0.342D+00 + Coeff-Com: 0.929D+00 0.809D-01 + Coeff: 0.418D+00-0.440D+00 0.136D-01 0.266D-01 0.164D-01-0.171D+00 + Coeff: 0.154D+00-0.215D-01 0.124D+00-0.149D+00 0.489D-01-0.304D-01 + Coeff: 0.315D+00-0.794D+00 0.187D+00 0.627D+00 0.727D-02-0.342D+00 + Coeff: 0.929D+00 0.809D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.12D-07 MaxDP=3.72D-05 DE= 1.24D-09 OVMax= 3.47D-05 + + Cycle 173 Pass 1 IDiag 3: + E= 89.1509509020434 Delta-E= -0.000000017620 Rises=F Damp=F + DIIS: error= 6.66D-06 at cycle 173 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.61D-06 + ErrMax= 6.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-09 BMatP= 7.86D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.394D+00-0.420D+00-0.515D-02 0.863D-01-0.130D-01-0.124D+00 + Coeff-Com: 0.924D-01-0.190D-01 0.897D-01-0.553D-01 0.506D-01-0.107D+00 + Coeff-Com: 0.370D+00-0.774D+00 0.115D+00 0.699D+00-0.657D-01-0.327D+00 + Coeff-Com: 0.287D+01-0.185D+01 + Coeff: 0.394D+00-0.420D+00-0.515D-02 0.863D-01-0.130D-01-0.124D+00 + Coeff: 0.924D-01-0.190D-01 0.897D-01-0.553D-01 0.506D-01-0.107D+00 + Coeff: 0.370D+00-0.774D+00 0.115D+00 0.699D+00-0.657D-01-0.327D+00 + Coeff: 0.287D+01-0.185D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.06D-06 MaxDP=7.68D-05 DE=-1.76D-08 OVMax= 8.10D-05 + + Cycle 174 Pass 1 IDiag 3: + E= 89.1509509356356 Delta-E= 0.000000033592 Rises=F Damp=F + DIIS: error= 6.57D-06 at cycle 174 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.57D-06 + ErrMax= 6.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-09 BMatP= 7.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.467D+00-0.495D+00 0.121D-01 0.537D-01-0.964D-03-0.161D+00 + Coeff-Com: 0.148D+00-0.324D-01 0.123D+00-0.116D+00-0.522D-01 0.656D-01 + Coeff-Com: 0.281D+00-0.705D+00 0.145D+00 0.616D+00-0.353D-01-0.321D+00 + Coeff-Com: 0.270D-02 0.101D+01 + Coeff: 0.467D+00-0.495D+00 0.121D-01 0.537D-01-0.964D-03-0.161D+00 + Coeff: 0.148D+00-0.324D-01 0.123D+00-0.116D+00-0.522D-01 0.656D-01 + Coeff: 0.281D+00-0.705D+00 0.145D+00 0.616D+00-0.353D-01-0.321D+00 + Coeff: 0.270D-02 0.101D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.35D-07 MaxDP=4.22D-05 DE= 3.36D-08 OVMax= 5.14D-05 + + Cycle 175 Pass 1 IDiag 3: + E= 89.1509509153284 Delta-E= -0.000000020307 Rises=F Damp=F + DIIS: error= 6.63D-06 at cycle 175 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.57D-06 + ErrMax= 6.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-09 BMatP= 7.86D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.642D+00-0.691D+00 0.179D-01 0.966D-01-0.189D-01-0.144D+00 + Coeff-Com: 0.111D+00-0.272D-01 0.104D+00-0.580D-01 0.855D-01-0.461D-02 + Coeff-Com: 0.142D+00-0.654D+00 0.117D+00 0.644D+00-0.919D-01-0.275D+00 + Coeff-Com: 0.210D+01-0.109D+01 + Coeff: 0.642D+00-0.691D+00 0.179D-01 0.966D-01-0.189D-01-0.144D+00 + Coeff: 0.111D+00-0.272D-01 0.104D+00-0.580D-01 0.855D-01-0.461D-02 + Coeff: 0.142D+00-0.654D+00 0.117D+00 0.644D+00-0.919D-01-0.275D+00 + Coeff: 0.210D+01-0.109D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.97D-07 MaxDP=3.68D-05 DE=-2.03D-08 OVMax= 6.01D-05 + + Cycle 176 Pass 1 IDiag 3: + E= 89.1509509334619 Delta-E= 0.000000018134 Rises=F Damp=F + DIIS: error= 6.59D-06 at cycle 176 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.59D-06 + ErrMax= 6.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-09 BMatP= 7.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.395D+00-0.421D+00 0.908D-02 0.628D-01-0.266D-02-0.160D+00 + Coeff-Com: 0.129D+00-0.275D-01 0.108D+00-0.440D-01 0.240D+00-0.159D+00 + Coeff-Com: 0.541D-01-0.675D+00 0.754D-01 0.805D+00-0.115D+00-0.291D+00 + Coeff-Com: -0.213D+01 0.315D+01 + Coeff: 0.395D+00-0.421D+00 0.908D-02 0.628D-01-0.266D-02-0.160D+00 + Coeff: 0.129D+00-0.275D-01 0.108D+00-0.440D-01 0.240D+00-0.159D+00 + Coeff: 0.541D-01-0.675D+00 0.754D-01 0.805D+00-0.115D+00-0.291D+00 + Coeff: -0.213D+01 0.315D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.58D-07 MaxDP=6.32D-05 DE= 1.81D-08 OVMax= 6.78D-05 + + Cycle 177 Pass 1 IDiag 3: + E= 89.1509509624002 Delta-E= 0.000000028938 Rises=F Damp=F + DIIS: error= 6.50D-06 at cycle 177 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.50D-06 + ErrMax= 6.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-09 BMatP= 7.82D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.589D+00-0.624D+00 0.397D-02 0.687D-01 0.373D-01-0.112D+00 + Coeff-Com: 0.251D-01-0.407D-01 0.101D+00 0.286D-01-0.290D-01-0.253D-01 + Coeff-Com: 0.265D+00-0.655D+00 0.128D+00 0.685D+00-0.174D+00-0.288D+00 + Coeff-Com: -0.135D+01 0.237D+01 + Coeff: 0.589D+00-0.624D+00 0.397D-02 0.687D-01 0.373D-01-0.112D+00 + Coeff: 0.251D-01-0.407D-01 0.101D+00 0.286D-01-0.290D-01-0.253D-01 + Coeff: 0.265D+00-0.655D+00 0.128D+00 0.685D+00-0.174D+00-0.288D+00 + Coeff: -0.135D+01 0.237D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.60D-07 MaxDP=4.57D-05 DE= 2.89D-08 OVMax= 4.98D-05 + + Cycle 178 Pass 1 IDiag 3: + E= 89.1509509825510 Delta-E= 0.000000020151 Rises=F Damp=F + DIIS: error= 6.46D-06 at cycle 178 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.46D-06 + ErrMax= 6.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-09 BMatP= 7.64D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.430D-01-0.281D-01-0.174D-01 0.216D-01 0.221D-01-0.226D+00 + Coeff-Com: 0.230D+00-0.568D-01 0.136D+00-0.110D+00 0.957D-01 0.292D-01 + Coeff-Com: -0.113D+00-0.431D+00 0.250D+00 0.491D+00-0.890D-01-0.264D+00 + Coeff-Com: -0.145D+01 0.247D+01 + Coeff: 0.430D-01-0.281D-01-0.174D-01 0.216D-01 0.221D-01-0.226D+00 + Coeff: 0.230D+00-0.568D-01 0.136D+00-0.110D+00 0.957D-01 0.292D-01 + Coeff: -0.113D+00-0.431D+00 0.250D+00 0.491D+00-0.890D-01-0.264D+00 + Coeff: -0.145D+01 0.247D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.41D-07 MaxDP=5.18D-05 DE= 2.02D-08 OVMax= 4.66D-05 + + Cycle 179 Pass 1 IDiag 3: + E= 89.1509509995803 Delta-E= 0.000000017029 Rises=F Damp=F + DIIS: error= 6.32D-06 at cycle 179 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.32D-06 + ErrMax= 6.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-09 BMatP= 7.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.788D+00-0.828D+00 0.242D-01-0.123D-01 0.952D-01-0.151D+00 + Coeff-Com: 0.411D-01-0.226D-01 0.265D+00-0.122D+00-0.567D+00 0.604D+00 + Coeff-Com: 0.256D+00-0.882D+00 0.256D+00 0.726D+00-0.250D+00-0.240D+00 + Coeff-Com: -0.954D+00 0.197D+01 + Coeff: 0.788D+00-0.828D+00 0.242D-01-0.123D-01 0.952D-01-0.151D+00 + Coeff: 0.411D-01-0.226D-01 0.265D+00-0.122D+00-0.567D+00 0.604D+00 + Coeff: 0.256D+00-0.882D+00 0.256D+00 0.726D+00-0.250D+00-0.240D+00 + Coeff: -0.954D+00 0.197D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.50D-07 MaxDP=4.84D-05 DE= 1.70D-08 OVMax= 4.47D-05 + + Cycle 180 Pass 1 IDiag 3: + E= 89.1509509978214 Delta-E= -0.000000001759 Rises=F Damp=F + DIIS: error= 6.34D-06 at cycle 180 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.32D-06 + ErrMax= 6.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-09 BMatP= 7.32D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.316D+00-0.313D+00-0.176D-01 0.143D-01 0.662D-01-0.203D+00 + Coeff-Com: 0.160D+00-0.440D-01 0.107D+00-0.632D-01-0.477D-01 0.159D+00 + Coeff-Com: 0.495D-01-0.595D+00 0.288D+00 0.488D+00-0.121D+00-0.262D+00 + Coeff-Com: 0.741D-02 0.101D+01 + Coeff: 0.316D+00-0.313D+00-0.176D-01 0.143D-01 0.662D-01-0.203D+00 + Coeff: 0.160D+00-0.440D-01 0.107D+00-0.632D-01-0.477D-01 0.159D+00 + Coeff: 0.495D-01-0.595D+00 0.288D+00 0.488D+00-0.121D+00-0.262D+00 + Coeff: 0.741D-02 0.101D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.02D-07 MaxDP=3.11D-05 DE=-1.76D-09 OVMax= 4.62D-05 + + Cycle 181 Pass 1 IDiag 1: + E= 89.1509509845664 Delta-E= -0.000000013255 Rises=F Damp=F + DIIS: error= 6.32D-06 at cycle 181 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.32D-06 + ErrMax= 6.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-09 BMatP= 7.24D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.247D+00-0.234D+00-0.359D-01 0.363D-01 0.677D-01-0.215D+00 + Coeff-Com: 0.169D+00-0.506D-01 0.526D-01-0.492D-02 0.912D-01 0.917D-01 + Coeff-Com: 0.382D-01-0.668D+00 0.312D+00 0.450D+00-0.121D+00-0.244D+00 + Coeff-Com: 0.156D+01-0.543D+00 + Coeff: 0.247D+00-0.234D+00-0.359D-01 0.363D-01 0.677D-01-0.215D+00 + Coeff: 0.169D+00-0.506D-01 0.526D-01-0.492D-02 0.912D-01 0.917D-01 + Coeff: 0.382D-01-0.668D+00 0.312D+00 0.450D+00-0.121D+00-0.244D+00 + Coeff: 0.156D+01-0.543D+00 + RMSDP=2.15D-07 MaxDP=1.63D-05 DE=-1.33D-08 OVMax= 4.62D-05 + + Cycle 182 Pass 1 IDiag 3: + E= 89.1509509917278 Delta-E= 0.000000007161 Rises=F Damp=F + DIIS: error= 6.29D-06 at cycle 182 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.29D-06 + ErrMax= 6.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-09 BMatP= 7.32D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.590D+00-0.637D+00 0.360D-01 0.343D-01-0.373D-01-0.122D+00 + Coeff-Com: 0.109D+00 0.326D-02 0.272D+00-0.213D+00-0.317D-01-0.418D+00 + Coeff-Com: 0.455D+00-0.633D+00 0.159D+00 0.835D+00-0.772D-01-0.342D+00 + Coeff-Com: -0.175D+01 0.276D+01 + Coeff: 0.590D+00-0.637D+00 0.360D-01 0.343D-01-0.373D-01-0.122D+00 + Coeff: 0.109D+00 0.326D-02 0.272D+00-0.213D+00-0.317D-01-0.418D+00 + Coeff: 0.455D+00-0.633D+00 0.159D+00 0.835D+00-0.772D-01-0.342D+00 + Coeff: -0.175D+01 0.276D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.98D-07 MaxDP=3.96D-05 DE= 7.16D-09 OVMax= 3.66D-05 + + Cycle 183 Pass 1 IDiag 3: + E= 89.1509510005990 Delta-E= 0.000000008871 Rises=F Damp=F + DIIS: error= 6.30D-06 at cycle 183 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.29D-06 + ErrMax= 6.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-09 BMatP= 7.24D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.505D+00-0.528D+00 0.144D-01 0.481D-02 0.391D-01-0.169D+00 + Coeff-Com: 0.133D+00-0.253D-01 0.196D+00-0.150D+00-0.152D+00 0.182D+00 + Coeff-Com: 0.153D+00-0.656D+00 0.224D+00 0.642D+00-0.121D+00-0.309D+00 + Coeff-Com: 0.676D+00 0.342D+00 + Coeff: 0.505D+00-0.528D+00 0.144D-01 0.481D-02 0.391D-01-0.169D+00 + Coeff: 0.133D+00-0.253D-01 0.196D+00-0.150D+00-0.152D+00 0.182D+00 + Coeff: 0.153D+00-0.656D+00 0.224D+00 0.642D+00-0.121D+00-0.309D+00 + Coeff: 0.676D+00 0.342D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.30D-07 MaxDP=4.63D-05 DE= 8.87D-09 OVMax= 4.00D-05 + + Cycle 184 Pass 1 IDiag 3: + E= 89.1509509817233 Delta-E= -0.000000018876 Rises=F Damp=F + DIIS: error= 6.35D-06 at cycle 184 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.30D-06 + ErrMax= 6.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-09 BMatP= 7.25D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.115D+01-0.121D+01-0.926D-02 0.886D-01 0.899D-01-0.162D+00 + Coeff-Com: 0.498D-01-0.310D-01-0.226D-01 0.147D+00 0.500D+00 0.726D+00 + Coeff-Com: -0.210D+00-0.153D+01 0.253D+00 0.709D+00-0.254D+00-0.315D+00 + Coeff-Com: 0.298D+01-0.195D+01 + Coeff: 0.115D+01-0.121D+01-0.926D-02 0.886D-01 0.899D-01-0.162D+00 + Coeff: 0.498D-01-0.310D-01-0.226D-01 0.147D+00 0.500D+00 0.726D+00 + Coeff: -0.210D+00-0.153D+01 0.253D+00 0.709D+00-0.254D+00-0.315D+00 + Coeff: 0.298D+01-0.195D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.26D-07 MaxDP=6.40D-05 DE=-1.89D-08 OVMax= 7.93D-05 + + Cycle 185 Pass 1 IDiag 3: + E= 89.1509510126680 Delta-E= 0.000000030945 Rises=F Damp=F + DIIS: error= 6.28D-06 at cycle 185 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.28D-06 + ErrMax= 6.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-09 BMatP= 7.36D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.562D+00-0.593D+00 0.765D-03 0.835D-01 0.319D-01-0.193D+00 + Coeff-Com: 0.123D+00-0.182D-01 0.689D-01 0.813D-03 0.171D+00 0.250D+00 + Coeff-Com: -0.202D+00-0.736D+00 0.115D+00 0.810D+00-0.265D+00-0.228D+00 + Coeff-Com: -0.998D+00 0.202D+01 + Coeff: 0.562D+00-0.593D+00 0.765D-03 0.835D-01 0.319D-01-0.193D+00 + Coeff: 0.123D+00-0.182D-01 0.689D-01 0.813D-03 0.171D+00 0.250D+00 + Coeff: -0.202D+00-0.736D+00 0.115D+00 0.810D+00-0.265D+00-0.228D+00 + Coeff: -0.998D+00 0.202D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.15D-07 MaxDP=3.27D-05 DE= 3.09D-08 OVMax= 4.09D-05 + + Cycle 186 Pass 1 IDiag 3: + E= 89.1509510281585 Delta-E= 0.000000015491 Rises=F Damp=F + DIIS: error= 6.19D-06 at cycle 186 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.19D-06 + ErrMax= 6.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-09 BMatP= 7.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.259D+00-0.262D+00 0.239D-01-0.101D+00 0.633D-01-0.149D+00 + Coeff-Com: 0.158D+00-0.410D-01 0.353D+00-0.260D+00-0.678D+00 0.114D+00 + Coeff-Com: 0.255D+00-0.102D+00 0.404D+00 0.301D+00-0.107D+00-0.253D+00 + Coeff-Com: -0.187D+01 0.289D+01 + Coeff: 0.259D+00-0.262D+00 0.239D-01-0.101D+00 0.633D-01-0.149D+00 + Coeff: 0.158D+00-0.410D-01 0.353D+00-0.260D+00-0.678D+00 0.114D+00 + Coeff: 0.255D+00-0.102D+00 0.404D+00 0.301D+00-0.107D+00-0.253D+00 + Coeff: -0.187D+01 0.289D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.53D-07 MaxDP=6.82D-05 DE= 1.55D-08 OVMax= 6.09D-05 + + Cycle 187 Pass 1 IDiag 3: + E= 89.1509510508640 Delta-E= 0.000000022706 Rises=F Damp=F + DIIS: error= 6.10D-06 at cycle 187 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.10D-06 + ErrMax= 6.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-09 BMatP= 7.01D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.781D+00-0.807D+00-0.818D-02 0.231D-01 0.119D+00-0.151D+00 + Coeff-Com: 0.361D-01-0.422D-01 0.438D-01 0.789D-01 0.853D-01 0.911D+00 + Coeff-Com: -0.697D+00-0.787D+00 0.332D+00 0.510D+00-0.260D+00-0.184D+00 + Coeff-Com: -0.550D+00 0.157D+01 + Coeff: 0.781D+00-0.807D+00-0.818D-02 0.231D-01 0.119D+00-0.151D+00 + Coeff: 0.361D-01-0.422D-01 0.438D-01 0.789D-01 0.853D-01 0.911D+00 + Coeff: -0.697D+00-0.787D+00 0.332D+00 0.510D+00-0.260D+00-0.184D+00 + Coeff: -0.550D+00 0.157D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.86D-07 MaxDP=4.02D-05 DE= 2.27D-08 OVMax= 3.52D-05 + + Cycle 188 Pass 1 IDiag 3: + E= 89.1509510394199 Delta-E= -0.000000011444 Rises=F Damp=F + DIIS: error= 6.14D-06 at cycle 188 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.10D-06 + ErrMax= 6.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-09 BMatP= 6.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.287D+00-0.287D+00 0.722D-03-0.203D-01 0.590D-01-0.189D+00 + Coeff-Com: 0.156D+00-0.348D-01 0.213D+00-0.142D+00-0.268D+00 0.271D+00 + Coeff-Com: -0.129D+00-0.309D+00 0.220D+00 0.574D+00-0.172D+00-0.248D+00 + Coeff-Com: 0.304D-01 0.989D+00 + Coeff: 0.287D+00-0.287D+00 0.722D-03-0.203D-01 0.590D-01-0.189D+00 + Coeff: 0.156D+00-0.348D-01 0.213D+00-0.142D+00-0.268D+00 0.271D+00 + Coeff: -0.129D+00-0.309D+00 0.220D+00 0.574D+00-0.172D+00-0.248D+00 + Coeff: 0.304D-01 0.989D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.83D-07 MaxDP=3.11D-05 DE=-1.14D-08 OVMax= 4.68D-05 + + Cycle 189 Pass 1 IDiag 3: + E= 89.1509510305395 Delta-E= -0.000000008880 Rises=F Damp=F + DIIS: error= 6.13D-06 at cycle 189 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.13D-06 + ErrMax= 6.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-09 BMatP= 6.86D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.231D+00-0.225D+00-0.294D-02-0.213D-01 0.547D-01-0.190D+00 + Coeff-Com: 0.166D+00-0.375D-01 0.208D+00-0.133D+00-0.264D+00 0.245D+00 + Coeff-Com: -0.226D+00-0.161D+00 0.151D+00 0.608D+00-0.184D+00-0.240D+00 + Coeff-Com: 0.156D+01-0.536D+00 + Coeff: 0.231D+00-0.225D+00-0.294D-02-0.213D-01 0.547D-01-0.190D+00 + Coeff: 0.166D+00-0.375D-01 0.208D+00-0.133D+00-0.264D+00 0.245D+00 + Coeff: -0.226D+00-0.161D+00 0.151D+00 0.608D+00-0.184D+00-0.240D+00 + Coeff: 0.156D+01-0.536D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.94D-07 MaxDP=1.46D-05 DE=-8.88D-09 OVMax= 2.18D-05 + + Cycle 190 Pass 1 IDiag 3: + E= 89.1509510367923 Delta-E= 0.000000006253 Rises=F Damp=F + DIIS: error= 6.11D-06 at cycle 190 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.11D-06 + ErrMax= 6.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-09 BMatP= 6.91D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.475D+00-0.502D+00 0.546D-02 0.420D-01-0.408D-02-0.158D+00 + Coeff-Com: 0.136D+00-0.123D-01 0.209D+00-0.156D+00-0.550D-01-0.395D+00 + Coeff-Com: 0.670D+00-0.891D+00 0.357D+00 0.660D+00-0.567D-01-0.341D+00 + Coeff-Com: -0.153D+01 0.254D+01 + Coeff: 0.475D+00-0.502D+00 0.546D-02 0.420D-01-0.408D-02-0.158D+00 + Coeff: 0.136D+00-0.123D-01 0.209D+00-0.156D+00-0.550D-01-0.395D+00 + Coeff: 0.670D+00-0.891D+00 0.357D+00 0.660D+00-0.567D-01-0.341D+00 + Coeff: -0.153D+01 0.254D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.85D-07 MaxDP=2.70D-05 DE= 6.25D-09 OVMax= 2.88D-05 + + Cycle 191 Pass 1 IDiag 3: + E= 89.1509510412934 Delta-E= 0.000000004501 Rises=F Damp=F + DIIS: error= 6.11D-06 at cycle 191 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.11D-06 + ErrMax= 6.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-09 BMatP= 6.85D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.414D+00-0.430D+00 0.465D-02 0.230D-02 0.440D-01-0.175D+00 + Coeff-Com: 0.137D+00-0.244D-01 0.207D+00-0.150D+00-0.201D+00 0.127D+00 + Coeff-Com: 0.223D+00-0.669D+00 0.315D+00 0.576D+00-0.124D+00-0.294D+00 + Coeff-Com: 0.726D+00 0.291D+00 + Coeff: 0.414D+00-0.430D+00 0.465D-02 0.230D-02 0.440D-01-0.175D+00 + Coeff: 0.137D+00-0.244D-01 0.207D+00-0.150D+00-0.201D+00 0.127D+00 + Coeff: 0.223D+00-0.669D+00 0.315D+00 0.576D+00-0.124D+00-0.294D+00 + Coeff: 0.726D+00 0.291D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.12D-07 MaxDP=3.50D-05 DE= 4.50D-09 OVMax= 2.99D-05 + + Cycle 192 Pass 1 IDiag 3: + E= 89.1509510269943 Delta-E= -0.000000014299 Rises=F Damp=F + DIIS: error= 6.15D-06 at cycle 192 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.11D-06 + ErrMax= 6.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-09 BMatP= 6.85D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.101D+01-0.107D+01-0.401D-02 0.818D-01 0.713D-01-0.136D+00 + Coeff-Com: 0.294D-01-0.216D-01 0.526D-01 0.836D-01 0.188D+00 0.577D+00 + Coeff-Com: -0.276D+00-0.961D+00 0.176D+00 0.731D+00-0.266D+00-0.295D+00 + Coeff-Com: 0.361D+01-0.258D+01 + Coeff: 0.101D+01-0.107D+01-0.401D-02 0.818D-01 0.713D-01-0.136D+00 + Coeff: 0.294D-01-0.216D-01 0.526D-01 0.836D-01 0.188D+00 0.577D+00 + Coeff: -0.276D+00-0.961D+00 0.176D+00 0.731D+00-0.266D+00-0.295D+00 + Coeff: 0.361D+01-0.258D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.12D-07 MaxDP=7.51D-05 DE=-1.43D-08 OVMax= 7.82D-05 + + Cycle 193 Pass 1 IDiag 3: + E= 89.1509510603237 Delta-E= 0.000000033329 Rises=F Damp=F + DIIS: error= 6.10D-06 at cycle 193 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.10D-06 + ErrMax= 6.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-09 BMatP= 6.94D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.737D+00-0.769D+00-0.121D-01 0.916D-01 0.655D-01-0.214D+00 + Coeff-Com: 0.124D+00-0.388D-01 0.291D-01 0.650D-01 0.260D+00 0.278D+00 + Coeff-Com: -0.236D+00-0.835D+00 0.228D+00 0.674D+00-0.247D+00-0.217D+00 + Coeff-Com: -0.682D+00 0.170D+01 + Coeff: 0.737D+00-0.769D+00-0.121D-01 0.916D-01 0.655D-01-0.214D+00 + Coeff: 0.124D+00-0.388D-01 0.291D-01 0.650D-01 0.260D+00 0.278D+00 + Coeff: -0.236D+00-0.835D+00 0.228D+00 0.674D+00-0.247D+00-0.217D+00 + Coeff: -0.682D+00 0.170D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.01D-07 MaxDP=1.51D-05 DE= 3.33D-08 OVMax= 2.37D-05 + + Cycle 194 Pass 1 IDiag 3: + E= 89.1509510660881 Delta-E= 0.000000005764 Rises=F Damp=F + DIIS: error= 6.05D-06 at cycle 194 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.05D-06 + ErrMax= 6.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-09 BMatP= 6.76D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.217D-01-0.256D-01 0.295D-01-0.618D-01-0.115D-01-0.127D+00 + Coeff-Com: 0.159D+00-0.111D-01 0.357D+00-0.322D+00-0.467D+00-0.464D+00 + Coeff-Com: 0.463D+00-0.298D-01 0.272D+00 0.571D+00-0.295D-01-0.344D+00 + Coeff-Com: -0.150D+01 0.252D+01 + Coeff: 0.217D-01-0.256D-01 0.295D-01-0.618D-01-0.115D-01-0.127D+00 + Coeff: 0.159D+00-0.111D-01 0.357D+00-0.322D+00-0.467D+00-0.464D+00 + Coeff: 0.463D+00-0.298D-01 0.272D+00 0.571D+00-0.295D-01-0.344D+00 + Coeff: -0.150D+01 0.252D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.84D-07 MaxDP=5.85D-05 DE= 5.76D-09 OVMax= 5.78D-05 + + Cycle 195 Pass 1 IDiag 3: + E= 89.1509510780061 Delta-E= 0.000000011918 Rises=F Damp=F + DIIS: error= 5.98D-06 at cycle 195 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.98D-06 + ErrMax= 5.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-09 BMatP= 6.63D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.505D+00-0.520D+00-0.790D-02 0.133D-01 0.889D-01-0.205D+00 + Coeff-Com: 0.126D+00-0.326D-01 0.179D+00-0.102D+00-0.231D+00 0.735D+00 + Coeff-Com: -0.130D+00-0.885D+00 0.375D+00 0.539D+00-0.217D+00-0.250D+00 + Coeff-Com: 0.143D+00 0.877D+00 + Coeff: 0.505D+00-0.520D+00-0.790D-02 0.133D-01 0.889D-01-0.205D+00 + Coeff: 0.126D+00-0.326D-01 0.179D+00-0.102D+00-0.231D+00 0.735D+00 + Coeff: -0.130D+00-0.885D+00 0.375D+00 0.539D+00-0.217D+00-0.250D+00 + Coeff: 0.143D+00 0.877D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.10D-07 MaxDP=4.42D-05 DE= 1.19D-08 OVMax= 3.87D-05 + + Cycle 196 Pass 1 IDiag 3: + E= 89.1509510616424 Delta-E= -0.000000016364 Rises=F Damp=F + DIIS: error= 6.04D-06 at cycle 196 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.98D-06 + ErrMax= 6.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-09 BMatP= 6.63D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.818D+00-0.856D+00-0.164D-01 0.623D-01 0.120D+00-0.222D+00 + Coeff-Com: 0.761D-01-0.301D-01 0.141D+00-0.960D-02-0.596D-01 0.112D+01 + Coeff-Com: -0.262D+00-0.143D+01 0.521D+00 0.518D+00-0.281D+00-0.237D+00 + Coeff-Com: 0.195D+01-0.924D+00 + Coeff: 0.818D+00-0.856D+00-0.164D-01 0.623D-01 0.120D+00-0.222D+00 + Coeff: 0.761D-01-0.301D-01 0.141D+00-0.960D-02-0.596D-01 0.112D+01 + Coeff: -0.262D+00-0.143D+01 0.521D+00 0.518D+00-0.281D+00-0.237D+00 + Coeff: 0.195D+01-0.924D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.33D-07 MaxDP=2.58D-05 DE=-1.64D-08 OVMax= 3.10D-05 + + Cycle 197 Pass 1 IDiag 3: + E= 89.1509510735332 Delta-E= 0.000000011891 Rises=F Damp=F + DIIS: error= 6.03D-06 at cycle 197 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.03D-06 + ErrMax= 6.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-09 BMatP= 6.69D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.267D+00-0.260D+00 0.827D-02-0.599D-01 0.580D-01-0.125D+00 + Coeff-Com: 0.122D+00-0.801D-02 0.924D-01-0.941D-01-0.595D-01 0.360D-01 + Coeff-Com: -0.276D+00 0.486D-01 0.105D+00 0.510D+00-0.109D+00-0.272D+00 + Coeff-Com: -0.114D+01 0.216D+01 + Coeff: 0.267D+00-0.260D+00 0.827D-02-0.599D-01 0.580D-01-0.125D+00 + Coeff: 0.122D+00-0.801D-02 0.924D-01-0.941D-01-0.595D-01 0.360D-01 + Coeff: -0.276D+00 0.486D-01 0.105D+00 0.510D+00-0.109D+00-0.272D+00 + Coeff: -0.114D+01 0.216D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.51D-07 MaxDP=9.19D-06 DE= 1.19D-08 OVMax= 1.20D-05 + + Cycle 198 Pass 1 IDiag 3: + E= 89.1509510755122 Delta-E= 0.000000001979 Rises=F Damp=F + DIIS: error= 5.97D-06 at cycle 198 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.97D-06 + ErrMax= 5.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-09 BMatP= 6.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.642D+00-0.674D+00 0.125D-01 0.195D-01 0.413D-01-0.177D+00 + Coeff-Com: 0.124D+00-0.238D-01 0.235D+00-0.181D+00-0.237D+00-0.414D-02 + Coeff-Com: 0.600D+00-0.994D+00 0.396D+00 0.595D+00-0.752D-01-0.317D+00 + Coeff-Com: -0.585D+00 0.160D+01 + Coeff: 0.642D+00-0.674D+00 0.125D-01 0.195D-01 0.413D-01-0.177D+00 + Coeff: 0.124D+00-0.238D-01 0.235D+00-0.181D+00-0.237D+00-0.414D-02 + Coeff: 0.600D+00-0.994D+00 0.396D+00 0.595D+00-0.752D-01-0.317D+00 + Coeff: -0.585D+00 0.160D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.97D-07 MaxDP=3.63D-05 DE= 1.98D-09 OVMax= 5.56D-05 + + Cycle 199 Pass 1 IDiag 3: + E= 89.1509510709029 Delta-E= -0.000000004609 Rises=F Damp=F + DIIS: error= 6.00D-06 at cycle 199 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.97D-06 + ErrMax= 6.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-09 BMatP= 6.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.522D+00-0.549D+00 0.177D-01 0.953D-02 0.185D-01-0.204D+00 + Coeff-Com: 0.173D+00-0.160D-01 0.323D+00-0.266D+00-0.391D+00-0.150D+00 + Coeff-Com: 0.626D+00-0.777D+00 0.407D+00 0.619D+00-0.826D-01-0.300D+00 + Coeff-Com: 0.202D+01-0.100D+01 + Coeff: 0.522D+00-0.549D+00 0.177D-01 0.953D-02 0.185D-01-0.204D+00 + Coeff: 0.173D+00-0.160D-01 0.323D+00-0.266D+00-0.391D+00-0.150D+00 + Coeff: 0.626D+00-0.777D+00 0.407D+00 0.619D+00-0.826D-01-0.300D+00 + Coeff: 0.202D+01-0.100D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.19D-07 MaxDP=3.14D-05 DE=-4.61D-09 OVMax= 4.37D-05 + + Cycle 200 Pass 1 IDiag 3: + E= 89.1509510815040 Delta-E= 0.000000010601 Rises=F Damp=F + DIIS: error= 5.96D-06 at cycle 200 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.96D-06 + ErrMax= 5.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-09 BMatP= 6.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.165D+00-0.165D+00-0.528D-02-0.761D-02 0.496D-01-0.192D+00 + Coeff-Com: 0.158D+00-0.249D-01 0.216D+00-0.174D+00-0.222D+00 0.230D+00 + Coeff-Com: 0.133D+00-0.572D+00 0.287D+00 0.529D+00-0.142D+00-0.280D+00 + Coeff-Com: -0.687D+00 0.170D+01 + Coeff: 0.165D+00-0.165D+00-0.528D-02-0.761D-02 0.496D-01-0.192D+00 + Coeff: 0.158D+00-0.249D-01 0.216D+00-0.174D+00-0.222D+00 0.230D+00 + Coeff: 0.133D+00-0.572D+00 0.287D+00 0.529D+00-0.142D+00-0.280D+00 + Coeff: -0.687D+00 0.170D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.68D-07 MaxDP=1.52D-05 DE= 1.06D-08 OVMax= 1.35D-05 + + Cycle 201 Pass 1 IDiag 3: + E= 89.1509510760034 Delta-E= -0.000000005501 Rises=F Damp=F + DIIS: error= 5.98D-06 at cycle 201 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.96D-06 + ErrMax= 5.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-09 BMatP= 6.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.134D+00-0.134D+00-0.153D-01-0.183D-01 0.811D-01-0.882D-01 + Coeff-Com: 0.482D-02-0.154D-01 0.137D+00-0.169D-01 0.599D-01 0.326D+00 + Coeff-Com: 0.239D+00-0.113D+01 0.394D+00 0.545D+00-0.236D+00-0.291D+00 + Coeff-Com: 0.465D+01-0.363D+01 + Coeff: 0.134D+00-0.134D+00-0.153D-01-0.183D-01 0.811D-01-0.882D-01 + Coeff: 0.482D-02-0.154D-01 0.137D+00-0.169D-01 0.599D-01 0.326D+00 + Coeff: 0.239D+00-0.113D+01 0.394D+00 0.545D+00-0.236D+00-0.291D+00 + Coeff: 0.465D+01-0.363D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.95D-07 MaxDP=2.35D-05 DE=-5.50D-09 OVMax= 2.94D-05 + + Cycle 202 Pass 1 IDiag 3: + E= 89.1509510835140 Delta-E= 0.000000007511 Rises=F Damp=F + DIIS: error= 6.00D-06 at cycle 202 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.98D-06 + ErrMax= 6.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-09 BMatP= 6.58D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.299D+00-0.300D+00-0.381D-01 0.108D+00 0.398D-01-0.196D+00 + Coeff-Com: 0.152D+00-0.780D-01-0.143D+00 0.190D+00 0.105D+01-0.896D-01 + Coeff-Com: -0.156D+01 0.352D+00 0.493D-01 0.544D+00-0.168D+00-0.222D+00 + Coeff-Com: -0.470D+01 0.571D+01 + Coeff: 0.299D+00-0.300D+00-0.381D-01 0.108D+00 0.398D-01-0.196D+00 + Coeff: 0.152D+00-0.780D-01-0.143D+00 0.190D+00 0.105D+01-0.896D-01 + Coeff: -0.156D+01 0.352D+00 0.493D-01 0.544D+00-0.168D+00-0.222D+00 + Coeff: -0.470D+01 0.571D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.25D-06 MaxDP=1.13D-04 DE= 7.51D-09 OVMax= 1.36D-04 + + Cycle 203 Pass 1 IDiag 3: + E= 89.1509511037884 Delta-E= 0.000000020274 Rises=F Damp=F + DIIS: error= 5.91D-06 at cycle 203 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.91D-06 + ErrMax= 5.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-09 BMatP= 6.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.731D+00-0.766D+00 0.421D-01-0.966D-01 0.452D-01 0.147D+00 + Coeff-Com: -0.191D+00 0.115D-01 0.900D-01 0.151D+00 0.109D+00-0.472D+00 + Coeff-Com: 0.734D+00-0.118D+01 0.437D+00 0.610D+00-0.309D+00-0.110D+00 + Coeff-Com: -0.106D+01 0.208D+01 + Coeff: 0.731D+00-0.766D+00 0.421D-01-0.966D-01 0.452D-01 0.147D+00 + Coeff: -0.191D+00 0.115D-01 0.900D-01 0.151D+00 0.109D+00-0.472D+00 + Coeff: 0.734D+00-0.118D+01 0.437D+00 0.610D+00-0.309D+00-0.110D+00 + Coeff: -0.106D+01 0.208D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.45D-06 MaxDP=1.34D-04 DE= 2.03D-08 OVMax= 1.42D-04 + + Cycle 204 Pass 1 IDiag 3: + E= 89.1509511202294 Delta-E= 0.000000016441 Rises=F Damp=F + DIIS: error= 5.87D-06 at cycle 204 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.87D-06 + ErrMax= 5.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-09 BMatP= 6.11D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.370D-01-0.463D-01-0.223D-01 0.986D-01-0.111D-01-0.177D+00 + Coeff-Com: 0.158D+00-0.652D-01 0.843D-01 0.547D-01 0.371D+00-0.493D-01 + Coeff-Com: -0.645D+00-0.108D+00 0.291D+00 0.380D+00-0.330D+00-0.387D-01 + Coeff-Com: -0.227D+00 0.124D+01 + Coeff: 0.370D-01-0.463D-01-0.223D-01 0.986D-01-0.111D-01-0.177D+00 + Coeff: 0.158D+00-0.652D-01 0.843D-01 0.547D-01 0.371D+00-0.493D-01 + Coeff: -0.645D+00-0.108D+00 0.291D+00 0.380D+00-0.330D+00-0.387D-01 + Coeff: -0.227D+00 0.124D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.50D-07 MaxDP=3.96D-05 DE= 1.64D-08 OVMax= 5.49D-05 + + Cycle 205 Pass 1 IDiag 3: + E= 89.1509511172344 Delta-E= -0.000000002995 Rises=F Damp=F + DIIS: error= 5.77D-06 at cycle 205 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.77D-06 + ErrMax= 5.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-09 BMatP= 5.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.735D-01-0.792D-01 0.928D-03 0.134D-01 0.627D-03-0.104D+00 + Coeff-Com: 0.903D-01-0.281D-01 0.179D+00-0.460D-01-0.491D-01-0.184D+00 + Coeff-Com: 0.643D-01-0.364D+00 0.359D+00 0.421D+00-0.234D+00-0.133D+00 + Coeff-Com: 0.178D+00 0.843D+00 + Coeff: 0.735D-01-0.792D-01 0.928D-03 0.134D-01 0.627D-03-0.104D+00 + Coeff: 0.903D-01-0.281D-01 0.179D+00-0.460D-01-0.491D-01-0.184D+00 + Coeff: 0.643D-01-0.364D+00 0.359D+00 0.421D+00-0.234D+00-0.133D+00 + Coeff: 0.178D+00 0.843D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.53D-07 MaxDP=2.77D-05 DE=-2.99D-09 OVMax= 4.79D-05 + + Cycle 206 Pass 1 IDiag 3: + E= 89.1509511171453 Delta-E= -0.000000000089 Rises=F Damp=F + DIIS: error= 5.76D-06 at cycle 206 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.76D-06 + ErrMax= 5.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-09 BMatP= 5.80D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.488D-01-0.534D-01 0.522D-02 0.223D-02-0.313D-02-0.923D-01 + Coeff-Com: 0.821D-01-0.226D-01 0.199D+00-0.647D-01-0.126D+00-0.236D+00 + Coeff-Com: 0.192D+00-0.382D+00 0.369D+00 0.418D+00-0.219D+00-0.137D+00 + Coeff-Com: 0.110D+01-0.818D-01 + Coeff: 0.488D-01-0.534D-01 0.522D-02 0.223D-02-0.313D-02-0.923D-01 + Coeff: 0.821D-01-0.226D-01 0.199D+00-0.647D-01-0.126D+00-0.236D+00 + Coeff: 0.192D+00-0.382D+00 0.369D+00 0.418D+00-0.219D+00-0.137D+00 + Coeff: 0.110D+01-0.818D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.41D-08 MaxDP=3.82D-06 DE=-8.91D-11 OVMax= 7.67D-06 + + Cycle 207 Pass 1 IDiag 3: + E= 89.1509511160393 Delta-E= -0.000000001106 Rises=F Damp=F + DIIS: error= 5.76D-06 at cycle 207 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.76D-06 + ErrMax= 5.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-09 BMatP= 5.86D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.610D-01-0.739D-01-0.423D-02 0.574D-01-0.334D-01-0.162D+00 + Coeff-Com: 0.152D+00-0.184D-01 0.231D+00-0.110D+00 0.110D+00-0.574D+00 + Coeff-Com: 0.369D+00-0.584D+00 0.285D+00 0.586D+00-0.112D+00-0.190D+00 + Coeff-Com: -0.257D+00 0.127D+01 + Coeff: 0.610D-01-0.739D-01-0.423D-02 0.574D-01-0.334D-01-0.162D+00 + Coeff: 0.152D+00-0.184D-01 0.231D+00-0.110D+00 0.110D+00-0.574D+00 + Coeff: 0.369D+00-0.584D+00 0.285D+00 0.586D+00-0.112D+00-0.190D+00 + Coeff: -0.257D+00 0.127D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.54D-07 MaxDP=3.17D-05 DE=-1.11D-09 OVMax= 5.39D-05 + + Cycle 208 Pass 1 IDiag 3: + E= 89.1509511129252 Delta-E= -0.000000003114 Rises=F Damp=F + DIIS: error= 5.76D-06 at cycle 208 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.76D-06 + ErrMax= 5.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-09 BMatP= 5.75D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.403D+00 0.415D+00-0.174D-01 0.642D-01-0.815D-01-0.236D+00 + Coeff-Com: 0.283D+00-0.454D-01 0.350D+00-0.233D+00 0.257D-01-0.108D+01 + Coeff-Com: 0.741D+00-0.600D+00 0.406D+00 0.618D+00-0.586D-01-0.160D+00 + Coeff-Com: 0.266D+01-0.165D+01 + Coeff: -0.403D+00 0.415D+00-0.174D-01 0.642D-01-0.815D-01-0.236D+00 + Coeff: 0.283D+00-0.454D-01 0.350D+00-0.233D+00 0.257D-01-0.108D+01 + Coeff: 0.741D+00-0.600D+00 0.406D+00 0.618D+00-0.586D-01-0.160D+00 + Coeff: 0.266D+01-0.165D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.09D-07 MaxDP=3.55D-05 DE=-3.11D-09 OVMax= 5.49D-05 + + Cycle 209 Pass 1 IDiag 3: + E= 89.1509511305976 Delta-E= 0.000000017672 Rises=F Damp=F + DIIS: error= 5.70D-06 at cycle 209 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.70D-06 + ErrMax= 5.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-09 BMatP= 5.85D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.716D-01 0.453D-01 0.966D-02 0.712D-01-0.828D-01-0.145D+00 + Coeff-Com: 0.146D+00-0.197D-01 0.433D+00-0.235D+00-0.499D+00-0.198D+00 + Coeff-Com: 0.664D+00-0.589D+00 0.221D+00 0.655D+00-0.251D+00-0.166D+00 + Coeff-Com: -0.867D+00 0.188D+01 + Coeff: -0.716D-01 0.453D-01 0.966D-02 0.712D-01-0.828D-01-0.145D+00 + Coeff: 0.146D+00-0.197D-01 0.433D+00-0.235D+00-0.499D+00-0.198D+00 + Coeff: 0.664D+00-0.589D+00 0.221D+00 0.655D+00-0.251D+00-0.166D+00 + Coeff: -0.867D+00 0.188D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.98D-07 MaxDP=2.93D-05 DE= 1.77D-08 OVMax= 2.51D-05 + + Cycle 210 Pass 1 IDiag 3: + E= 89.1509511397526 Delta-E= 0.000000009155 Rises=F Damp=F + DIIS: error= 5.73D-06 at cycle 210 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.70D-06 + ErrMax= 5.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-09 BMatP= 5.71D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.122D-01 0.218D-01-0.189D-01 0.264D-01 0.102D-01-0.157D+00 + Coeff-Com: 0.143D+00-0.271D-01 0.117D+00-0.213D-01 0.213D+00-0.246D+00 + Coeff-Com: -0.125D+00-0.276D+00 0.293D+00 0.367D+00-0.145D+00-0.175D+00 + Coeff-Com: -0.300D+00 0.131D+01 + Coeff: -0.122D-01 0.218D-01-0.189D-01 0.264D-01 0.102D-01-0.157D+00 + Coeff: 0.143D+00-0.271D-01 0.117D+00-0.213D-01 0.213D+00-0.246D+00 + Coeff: -0.125D+00-0.276D+00 0.293D+00 0.367D+00-0.145D+00-0.175D+00 + Coeff: -0.300D+00 0.131D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.13D-07 MaxDP=2.02D-05 DE= 9.15D-09 OVMax= 3.45D-05 + + Cycle 211 Pass 1 IDiag 1: + E= 89.1509511336435 Delta-E= -0.000000006109 Rises=F Damp=F + DIIS: error= 5.68D-06 at cycle 211 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.68D-06 + ErrMax= 5.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-09 BMatP= 5.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.107D+00 0.118D+00-0.270D-01 0.526D-01-0.133D-01-0.159D+00 + Coeff-Com: 0.154D+00-0.308D-01 0.120D+00-0.106D-01 0.293D+00-0.363D+00 + Coeff-Com: -0.476D-01-0.339D+00 0.266D+00 0.426D+00-0.166D+00-0.179D+00 + Coeff-Com: 0.163D+01-0.613D+00 + Coeff: -0.107D+00 0.118D+00-0.270D-01 0.526D-01-0.133D-01-0.159D+00 + Coeff: 0.154D+00-0.308D-01 0.120D+00-0.106D-01 0.293D+00-0.363D+00 + Coeff: -0.476D-01-0.339D+00 0.266D+00 0.426D+00-0.166D+00-0.179D+00 + Coeff: 0.163D+01-0.613D+00 + RMSDP=1.49D-07 MaxDP=1.02D-05 DE=-6.11D-09 OVMax= 3.45D-05 + + Cycle 212 Pass 1 IDiag 3: + E= 89.1509511361537 Delta-E= 0.000000002510 Rises=F Damp=F + DIIS: error= 5.69D-06 at cycle 212 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.68D-06 + ErrMax= 5.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-09 BMatP= 5.71D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.203D+00-0.229D+00 0.632D-02 0.662D-01-0.761D-01-0.109D+00 + Coeff-Com: 0.122D+00-0.157D-01 0.258D+00-0.164D+00 0.174D+00-0.841D+00 + Coeff-Com: 0.615D+00-0.637D+00 0.194D+00 0.776D+00-0.993D-01-0.252D+00 + Coeff-Com: -0.122D+01 0.223D+01 + Coeff: 0.203D+00-0.229D+00 0.632D-02 0.662D-01-0.761D-01-0.109D+00 + Coeff: 0.122D+00-0.157D-01 0.258D+00-0.164D+00 0.174D+00-0.841D+00 + Coeff: 0.615D+00-0.637D+00 0.194D+00 0.776D+00-0.993D-01-0.252D+00 + Coeff: -0.122D+01 0.223D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.13D-07 MaxDP=2.21D-05 DE= 2.51D-09 OVMax= 3.54D-05 + + Cycle 213 Pass 1 IDiag 3: + E= 89.1509511358854 Delta-E= -0.000000000268 Rises=F Damp=F + DIIS: error= 5.72D-06 at cycle 213 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.69D-06 + ErrMax= 5.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-09 BMatP= 5.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.232D+00-0.260D+00 0.335D-01 0.172D-01-0.624D-01-0.130D+00 + Coeff-Com: 0.131D+00 0.322D-02 0.373D+00-0.256D+00-0.975D-01-0.890D+00 + Coeff-Com: 0.558D+00-0.352D+00 0.323D+00 0.659D+00-0.988D-01-0.188D+00 + Coeff-Com: 0.246D+01-0.145D+01 + Coeff: 0.232D+00-0.260D+00 0.335D-01 0.172D-01-0.624D-01-0.130D+00 + Coeff: 0.131D+00 0.322D-02 0.373D+00-0.256D+00-0.975D-01-0.890D+00 + Coeff: 0.558D+00-0.352D+00 0.323D+00 0.659D+00-0.988D-01-0.188D+00 + Coeff: 0.246D+01-0.145D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.44D-07 MaxDP=1.54D-05 DE=-2.68D-10 OVMax= 2.18D-05 + + Cycle 214 Pass 1 IDiag 3: + E= 89.1509511365985 Delta-E= 0.000000000713 Rises=F Damp=F + DIIS: error= 5.68D-06 at cycle 214 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.68D-06 + ErrMax= 5.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-09 BMatP= 5.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.810D-01-0.891D-01-0.159D-01 0.580D-01-0.223D-01-0.164D+00 + Coeff-Com: 0.153D+00-0.334D-01 0.233D+00-0.126D+00 0.944D-02-0.448D+00 + Coeff-Com: 0.537D+00-0.692D+00 0.315D+00 0.521D+00-0.132D+00-0.192D+00 + Coeff-Com: -0.698D+00 0.171D+01 + Coeff: 0.810D-01-0.891D-01-0.159D-01 0.580D-01-0.223D-01-0.164D+00 + Coeff: 0.153D+00-0.334D-01 0.233D+00-0.126D+00 0.944D-02-0.448D+00 + Coeff: 0.537D+00-0.692D+00 0.315D+00 0.521D+00-0.132D+00-0.192D+00 + Coeff: -0.698D+00 0.171D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.96D-07 MaxDP=1.96D-05 DE= 7.13D-10 OVMax= 3.06D-05 + + Cycle 215 Pass 1 IDiag 3: + E= 89.1509511277609 Delta-E= -0.000000008838 Rises=F Damp=F + DIIS: error= 5.70D-06 at cycle 215 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.68D-06 + ErrMax= 5.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-09 BMatP= 5.68D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.633D-01-0.807D-01-0.489D-01 0.160D+00-0.689D-01-0.157D+00 + Coeff-Com: 0.147D+00-0.618D-01 0.201D+00-0.690D-02 0.150D+00-0.583D+00 + Coeff-Com: 0.805D+00-0.111D+01 0.403D+00 0.565D+00-0.212D+00-0.172D+00 + Coeff-Com: 0.372D+01-0.271D+01 + Coeff: 0.633D-01-0.807D-01-0.489D-01 0.160D+00-0.689D-01-0.157D+00 + Coeff: 0.147D+00-0.618D-01 0.201D+00-0.690D-02 0.150D+00-0.583D+00 + Coeff: 0.805D+00-0.111D+01 0.403D+00 0.565D+00-0.212D+00-0.172D+00 + Coeff: 0.372D+01-0.271D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.92D-07 MaxDP=4.67D-05 DE=-8.84D-09 OVMax= 7.49D-05 + + Cycle 216 Pass 1 IDiag 3: + E= 89.1509511490613 Delta-E= 0.000000021300 Rises=F Damp=F + DIIS: error= 5.70D-06 at cycle 216 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.70D-06 + ErrMax= 5.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-09 BMatP= 5.75D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.178D+00-0.212D+00-0.123D-01 0.148D+00-0.885D-01-0.903D-01 + Coeff-Com: 0.741D-01-0.128D-01 0.859D-01 0.687D-01 0.612D+00-0.725D+00 + Coeff-Com: 0.271D-01-0.518D+00 0.212D+00 0.602D+00-0.198D+00-0.161D+00 + Coeff-Com: -0.129D+01 0.230D+01 + Coeff: 0.178D+00-0.212D+00-0.123D-01 0.148D+00-0.885D-01-0.903D-01 + Coeff: 0.741D-01-0.128D-01 0.859D-01 0.687D-01 0.612D+00-0.725D+00 + Coeff: 0.271D-01-0.518D+00 0.212D+00 0.602D+00-0.198D+00-0.161D+00 + Coeff: -0.129D+01 0.230D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.16D-07 MaxDP=5.14D-05 DE= 2.13D-08 OVMax= 5.32D-05 + + Cycle 217 Pass 1 IDiag 3: + E= 89.1509511687591 Delta-E= 0.000000019698 Rises=F Damp=F + DIIS: error= 5.65D-06 at cycle 217 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.65D-06 + ErrMax= 5.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-09 BMatP= 5.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.129D+00-0.145D+00-0.155D-02 0.433D-01-0.113D-01-0.132D+00 + Coeff-Com: 0.101D+00-0.267D-01 0.284D+00-0.869D-01-0.297D+00-0.751D-01 + Coeff-Com: 0.257D+00-0.388D+00 0.197D+00 0.491D+00-0.229D+00-0.122D+00 + Coeff-Com: -0.122D+01 0.223D+01 + Coeff: 0.129D+00-0.145D+00-0.155D-02 0.433D-01-0.113D-01-0.132D+00 + Coeff: 0.101D+00-0.267D-01 0.284D+00-0.869D-01-0.297D+00-0.751D-01 + Coeff: 0.257D+00-0.388D+00 0.197D+00 0.491D+00-0.229D+00-0.122D+00 + Coeff: -0.122D+01 0.223D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.25D-07 MaxDP=5.42D-05 DE= 1.97D-08 OVMax= 4.81D-05 + + Cycle 218 Pass 1 IDiag 3: + E= 89.1509511854356 Delta-E= 0.000000016676 Rises=F Damp=F + DIIS: error= 5.58D-06 at cycle 218 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.58D-06 + ErrMax= 5.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-09 BMatP= 5.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.281D+00-0.301D+00-0.798D-02 0.604D-01 0.112D-01-0.119D+00 + Coeff-Com: 0.747D-01-0.323D-01 0.106D+00 0.348D-01 0.949D-01 0.280D+00 + Coeff-Com: -0.426D+00-0.407D+00 0.352D+00 0.300D+00-0.197D+00-0.118D+00 + Coeff-Com: -0.469D+00 0.148D+01 + Coeff: 0.281D+00-0.301D+00-0.798D-02 0.604D-01 0.112D-01-0.119D+00 + Coeff: 0.747D-01-0.323D-01 0.106D+00 0.348D-01 0.949D-01 0.280D+00 + Coeff: -0.426D+00-0.407D+00 0.352D+00 0.300D+00-0.197D+00-0.118D+00 + Coeff: -0.469D+00 0.148D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.12D-07 MaxDP=2.08D-05 DE= 1.67D-08 OVMax= 3.72D-05 + + Cycle 219 Pass 1 IDiag 3: + E= 89.1509511833528 Delta-E= -0.000000002083 Rises=F Damp=F + DIIS: error= 5.51D-06 at cycle 219 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.51D-06 + ErrMax= 5.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-09 BMatP= 5.38D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.149D+00-0.157D+00-0.480D-02 0.221D-01 0.146D-01-0.127D+00 + Coeff-Com: 0.943D-01-0.203D-01 0.175D+00-0.507D-01-0.411D-01-0.602D-01 + Coeff-Com: -0.359D-01-0.323D+00 0.274D+00 0.413D+00-0.180D+00-0.157D+00 + Coeff-Com: 0.237D+00 0.778D+00 + Coeff: 0.149D+00-0.157D+00-0.480D-02 0.221D-01 0.146D-01-0.127D+00 + Coeff: 0.943D-01-0.203D-01 0.175D+00-0.507D-01-0.411D-01-0.602D-01 + Coeff: -0.359D-01-0.323D+00 0.274D+00 0.413D+00-0.180D+00-0.157D+00 + Coeff: 0.237D+00 0.778D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.92D-07 MaxDP=1.85D-05 DE=-2.08D-09 OVMax= 3.10D-05 + + Cycle 220 Pass 1 IDiag 3: + E= 89.1509511782433 Delta-E= -0.000000005110 Rises=F Damp=F + DIIS: error= 5.50D-06 at cycle 220 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.50D-06 + ErrMax= 5.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-09 BMatP= 5.35D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.110D+00-0.114D+00-0.279D-02 0.119D-01 0.168D-01-0.129D+00 + Coeff-Com: 0.960D-01-0.172D-01 0.189D+00-0.566D-01-0.644D-01-0.192D+00 + Coeff-Com: 0.476D-01-0.265D+00 0.250D+00 0.447D+00-0.194D+00-0.147D+00 + Coeff-Com: 0.167D+01-0.651D+00 + Coeff: 0.110D+00-0.114D+00-0.279D-02 0.119D-01 0.168D-01-0.129D+00 + Coeff: 0.960D-01-0.172D-01 0.189D+00-0.566D-01-0.644D-01-0.192D+00 + Coeff: 0.476D-01-0.265D+00 0.250D+00 0.447D+00-0.194D+00-0.147D+00 + Coeff: 0.167D+01-0.651D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.31D-07 MaxDP=8.80D-06 DE=-5.11D-09 OVMax= 1.39D-05 + + Cycle 221 Pass 1 IDiag 3: + E= 89.1509511820850 Delta-E= 0.000000003842 Rises=F Damp=F + DIIS: error= 5.48D-06 at cycle 221 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.48D-06 + ErrMax= 5.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-09 BMatP= 5.40D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.661D-01-0.795D-01-0.571D-02 0.559D-01-0.388D-01-0.144D+00 + Coeff-Com: 0.142D+00-0.187D-01 0.220D+00-0.129D+00 0.127D+00-0.697D+00 + Coeff-Com: 0.661D+00-0.790D+00 0.321D+00 0.618D+00-0.809D-01-0.237D+00 + Coeff-Com: -0.117D+01 0.218D+01 + Coeff: 0.661D-01-0.795D-01-0.571D-02 0.559D-01-0.388D-01-0.144D+00 + Coeff: 0.142D+00-0.187D-01 0.220D+00-0.129D+00 0.127D+00-0.697D+00 + Coeff: 0.661D+00-0.790D+00 0.321D+00 0.618D+00-0.809D-01-0.237D+00 + Coeff: -0.117D+01 0.218D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.08D-07 MaxDP=2.83D-05 DE= 3.84D-09 OVMax= 4.39D-05 + + Cycle 222 Pass 1 IDiag 3: + E= 89.1509511841705 Delta-E= 0.000000002085 Rises=F Damp=F + DIIS: error= 5.46D-06 at cycle 222 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.46D-06 + ErrMax= 5.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-09 BMatP= 5.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.568D-01-0.636D-01-0.622D-02 0.315D-01-0.158D-01-0.137D+00 + Coeff-Com: 0.129D+00-0.191D-01 0.214D+00-0.119D+00 0.242D-01-0.430D+00 + Coeff-Com: 0.362D+00-0.548D+00 0.327D+00 0.493D+00-0.104D+00-0.205D+00 + Coeff-Com: 0.123D+01-0.223D+00 + Coeff: 0.568D-01-0.636D-01-0.622D-02 0.315D-01-0.158D-01-0.137D+00 + Coeff: 0.129D+00-0.191D-01 0.214D+00-0.119D+00 0.242D-01-0.430D+00 + Coeff: 0.362D+00-0.548D+00 0.327D+00 0.493D+00-0.104D+00-0.205D+00 + Coeff: 0.123D+01-0.223D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.88D-07 MaxDP=2.61D-05 DE= 2.09D-09 OVMax= 2.36D-05 + + Cycle 223 Pass 1 IDiag 3: + E= 89.1509511773311 Delta-E= -0.000000006839 Rises=F Damp=F + DIIS: error= 5.48D-06 at cycle 223 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.46D-06 + ErrMax= 5.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-09 BMatP= 5.35D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.756D+00-0.800D+00-0.506D-03 0.601D-01 0.647D-01-0.846D-01 + Coeff-Com: -0.874D-02-0.169D-01-0.142D-01 0.153D+00 0.311D+00 0.445D+00 + Coeff-Com: -0.382D+00-0.713D+00 0.109D+00 0.545D+00-0.230D+00-0.211D+00 + Coeff-Com: 0.283D+01-0.182D+01 + Coeff: 0.756D+00-0.800D+00-0.506D-03 0.601D-01 0.647D-01-0.846D-01 + Coeff: -0.874D-02-0.169D-01-0.142D-01 0.153D+00 0.311D+00 0.445D+00 + Coeff: -0.382D+00-0.713D+00 0.109D+00 0.545D+00-0.230D+00-0.211D+00 + Coeff: 0.283D+01-0.182D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.42D-07 MaxDP=2.14D-05 DE=-6.84D-09 OVMax= 3.91D-05 + + Cycle 224 Pass 1 IDiag 3: + E= 89.1509511819067 Delta-E= 0.000000004576 Rises=F Damp=F + DIIS: error= 5.48D-06 at cycle 224 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.48D-06 + ErrMax= 5.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-09 BMatP= 5.39D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.198D+00-0.192D+00-0.136D-01-0.464D-02 0.679D-01-0.146D+00 + Coeff-Com: 0.106D+00-0.253D-01 0.459D-01 0.362D-02 0.104D+00 0.127D+00 + Coeff-Com: -0.214D+00-0.343D+00 0.210D+00 0.340D+00-0.117D+00-0.156D+00 + Coeff-Com: -0.486D+00 0.149D+01 + Coeff: 0.198D+00-0.192D+00-0.136D-01-0.464D-02 0.679D-01-0.146D+00 + Coeff: 0.106D+00-0.253D-01 0.459D-01 0.362D-02 0.104D+00 0.127D+00 + Coeff: -0.214D+00-0.343D+00 0.210D+00 0.340D+00-0.117D+00-0.156D+00 + Coeff: -0.486D+00 0.149D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.89D-07 MaxDP=2.48D-05 DE= 4.58D-09 OVMax= 3.49D-05 + + Cycle 225 Pass 1 IDiag 3: + E= 89.1509511719296 Delta-E= -0.000000009977 Rises=F Damp=F + DIIS: error= 5.43D-06 at cycle 225 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.43D-06 + ErrMax= 5.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-09 BMatP= 5.34D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.121D+00-0.114D+00-0.215D-01 0.210D-01 0.469D-01-0.157D+00 + Coeff-Com: 0.125D+00-0.294D-01 0.582D-01-0.409D-02 0.113D+00 0.454D-01 + Coeff-Com: -0.134D+00-0.378D+00 0.212D+00 0.378D+00-0.125D+00-0.165D+00 + Coeff-Com: 0.142D+01-0.416D+00 + Coeff: 0.121D+00-0.114D+00-0.215D-01 0.210D-01 0.469D-01-0.157D+00 + Coeff: 0.125D+00-0.294D-01 0.582D-01-0.409D-02 0.113D+00 0.454D-01 + Coeff: -0.134D+00-0.378D+00 0.212D+00 0.378D+00-0.125D+00-0.165D+00 + Coeff: 0.142D+01-0.416D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.41D-07 MaxDP=1.63D-05 DE=-9.98D-09 OVMax= 3.05D-05 + + Cycle 226 Pass 1 IDiag 3: + E= 89.1509511740214 Delta-E= 0.000000002092 Rises=F Damp=F + DIIS: error= 5.44D-06 at cycle 226 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.43D-06 + ErrMax= 5.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-09 BMatP= 5.38D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.235D+00-0.245D+00 0.151D-01-0.296D-01 0.344D-01-0.115D+00 + Coeff-Com: 0.897D-01-0.824D-02 0.210D+00-0.140D+00-0.266D+00 0.699D-01 + Coeff-Com: 0.138D+00-0.310D+00 0.205D+00 0.401D+00-0.110D+00-0.183D+00 + Coeff-Com: 0.174D+00 0.835D+00 + Coeff: 0.235D+00-0.245D+00 0.151D-01-0.296D-01 0.344D-01-0.115D+00 + Coeff: 0.897D-01-0.824D-02 0.210D+00-0.140D+00-0.266D+00 0.699D-01 + Coeff: 0.138D+00-0.310D+00 0.205D+00 0.401D+00-0.110D+00-0.183D+00 + Coeff: 0.174D+00 0.835D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.70D-07 MaxDP=2.21D-05 DE= 2.09D-09 OVMax= 2.98D-05 + + Cycle 227 Pass 1 IDiag 3: + E= 89.1509511635950 Delta-E= -0.000000010426 Rises=F Damp=F + DIIS: error= 5.47D-06 at cycle 227 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.44D-06 + ErrMax= 5.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-09 BMatP= 5.38D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.557D+00-0.606D+00 0.554D-01-0.174D-01-0.989D-02-0.690D-01 + Coeff-Com: 0.340D-01 0.177D-01 0.319D+00-0.192D+00-0.387D+00-0.172D+00 + Coeff-Com: 0.351D+00-0.210D+00 0.124D+00 0.510D+00-0.124D+00-0.188D+00 + Coeff-Com: 0.300D+01-0.200D+01 + Coeff: 0.557D+00-0.606D+00 0.554D-01-0.174D-01-0.989D-02-0.690D-01 + Coeff: 0.340D-01 0.177D-01 0.319D+00-0.192D+00-0.387D+00-0.172D+00 + Coeff: 0.351D+00-0.210D+00 0.124D+00 0.510D+00-0.124D+00-0.188D+00 + Coeff: 0.300D+01-0.200D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.95D-07 MaxDP=5.75D-05 DE=-1.04D-08 OVMax= 5.63D-05 + + Cycle 228 Pass 1 IDiag 3: + E= 89.1509511871800 Delta-E= 0.000000023585 Rises=F Damp=F + DIIS: error= 5.44D-06 at cycle 228 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.44D-06 + ErrMax= 5.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-09 BMatP= 5.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.847D-01-0.851D-01-0.421D-01 0.898D-01-0.633D-03-0.132D+00 + Coeff-Com: 0.890D-01-0.229D-01 0.104D+00-0.710D-03 0.495D-01-0.240D+00 + Coeff-Com: 0.320D+00-0.644D+00 0.336D+00 0.386D+00-0.131D+00-0.167D+00 + Coeff-Com: -0.549D+00 0.156D+01 + Coeff: 0.847D-01-0.851D-01-0.421D-01 0.898D-01-0.633D-03-0.132D+00 + Coeff: 0.890D-01-0.229D-01 0.104D+00-0.710D-03 0.495D-01-0.240D+00 + Coeff: 0.320D+00-0.644D+00 0.336D+00 0.386D+00-0.131D+00-0.167D+00 + Coeff: -0.549D+00 0.156D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.11D-07 MaxDP=6.49D-06 DE= 2.36D-08 OVMax= 9.89D-06 + + Cycle 229 Pass 1 IDiag 3: + E= 89.1509511893701 Delta-E= 0.000000002190 Rises=F Damp=F + DIIS: error= 5.41D-06 at cycle 229 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.41D-06 + ErrMax= 5.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-09 BMatP= 5.32D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.242D+00-0.260D+00 0.268D-01-0.221D-01 0.100D-01-0.103D+00 + Coeff-Com: 0.855D-01-0.216D-02 0.209D+00-0.156D+00-0.860D-01-0.139D+00 + Coeff-Com: 0.128D+00-0.317D+00 0.182D+00 0.526D+00-0.978D-01-0.241D+00 + Coeff-Com: -0.542D+00 0.156D+01 + Coeff: 0.242D+00-0.260D+00 0.268D-01-0.221D-01 0.100D-01-0.103D+00 + Coeff: 0.855D-01-0.216D-02 0.209D+00-0.156D+00-0.860D-01-0.139D+00 + Coeff: 0.128D+00-0.317D+00 0.182D+00 0.526D+00-0.978D-01-0.241D+00 + Coeff: -0.542D+00 0.156D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.35D-07 MaxDP=2.56D-05 DE= 2.19D-09 OVMax= 4.51D-05 + + Cycle 230 Pass 1 IDiag 3: + E= 89.1509511875965 Delta-E= -0.000000001774 Rises=F Damp=F + DIIS: error= 5.42D-06 at cycle 230 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.41D-06 + ErrMax= 5.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-09 BMatP= 5.26D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.683D-01 0.549D-01 0.354D-01-0.159D-01-0.476D-01-0.110D+00 + Coeff-Com: 0.124D+00 0.597D-02 0.323D+00-0.265D+00-0.156D+00-0.538D+00 + Coeff-Com: 0.318D+00-0.104D+00 0.189D+00 0.553D+00-0.581D-01-0.259D+00 + Coeff-Com: 0.242D+01-0.140D+01 + Coeff: -0.683D-01 0.549D-01 0.354D-01-0.159D-01-0.476D-01-0.110D+00 + Coeff: 0.124D+00 0.597D-02 0.323D+00-0.265D+00-0.156D+00-0.538D+00 + Coeff: 0.318D+00-0.104D+00 0.189D+00 0.553D+00-0.581D-01-0.259D+00 + Coeff: 0.242D+01-0.140D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.77D-07 MaxDP=2.33D-05 DE=-1.77D-09 OVMax= 3.41D-05 + + Cycle 231 Pass 1 IDiag 3: + E= 89.1509511980003 Delta-E= 0.000000010404 Rises=F Damp=F + DIIS: error= 5.38D-06 at cycle 231 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.38D-06 + ErrMax= 5.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-09 BMatP= 5.34D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.221D+00 0.239D+00-0.154D-01-0.247D-01-0.104D-02-0.129D+00 + Coeff-Com: 0.152D+00-0.320D-01 0.296D+00-0.207D+00-0.495D+00 0.204D+00 + Coeff-Com: 0.363D+00-0.443D+00 0.346D+00 0.277D+00-0.131D+00-0.189D+00 + Coeff-Com: -0.105D+01 0.206D+01 + Coeff: -0.221D+00 0.239D+00-0.154D-01-0.247D-01-0.104D-02-0.129D+00 + Coeff: 0.152D+00-0.320D-01 0.296D+00-0.207D+00-0.495D+00 0.204D+00 + Coeff: 0.363D+00-0.443D+00 0.346D+00 0.277D+00-0.131D+00-0.189D+00 + Coeff: -0.105D+01 0.206D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.20D-08 MaxDP=5.83D-06 DE= 1.04D-08 OVMax= 8.74D-06 + + Cycle 232 Pass 1 IDiag 3: + E= 89.1509511999820 Delta-E= 0.000000001982 Rises=F Damp=F + DIIS: error= 5.37D-06 at cycle 232 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.37D-06 + ErrMax= 5.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-09 BMatP= 5.26D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.134D+00-0.138D+00 0.261D-03 0.203D-01-0.275D-03-0.120D+00 + Coeff-Com: 0.114D+00-0.169D-01 0.797D-01-0.625D-01 0.301D+00-0.385D+00 + Coeff-Com: 0.393D-01-0.427D+00 0.157D+00 0.586D+00-0.553D-01-0.233D+00 + Coeff-Com: -0.668D+00 0.168D+01 + Coeff: 0.134D+00-0.138D+00 0.261D-03 0.203D-01-0.275D-03-0.120D+00 + Coeff: 0.114D+00-0.169D-01 0.797D-01-0.625D-01 0.301D+00-0.385D+00 + Coeff: 0.393D-01-0.427D+00 0.157D+00 0.586D+00-0.553D-01-0.233D+00 + Coeff: -0.668D+00 0.168D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.78D-07 MaxDP=2.21D-05 DE= 1.98D-09 OVMax= 3.87D-05 + + Cycle 233 Pass 1 IDiag 3: + E= 89.1509511945287 Delta-E= -0.000000005453 Rises=F Damp=F + DIIS: error= 5.37D-06 at cycle 233 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.37D-06 + ErrMax= 5.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-09 BMatP= 5.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.169D+00 0.181D+00-0.146D-01 0.278D-01-0.314D-01-0.122D+00 + Coeff-Com: 0.149D+00-0.325D-01 0.109D+00-0.725D-01 0.319D+00-0.538D+00 + Coeff-Com: 0.110D+00-0.444D+00 0.259D+00 0.535D+00-0.649D-01-0.210D+00 + Coeff-Com: 0.223D+01-0.122D+01 + Coeff: -0.169D+00 0.181D+00-0.146D-01 0.278D-01-0.314D-01-0.122D+00 + Coeff: 0.149D+00-0.325D-01 0.109D+00-0.725D-01 0.319D+00-0.538D+00 + Coeff: 0.110D+00-0.444D+00 0.259D+00 0.535D+00-0.649D-01-0.210D+00 + Coeff: 0.223D+01-0.122D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.90D-07 MaxDP=2.33D-05 DE=-5.45D-09 OVMax= 4.08D-05 + + Cycle 234 Pass 1 IDiag 3: + E= 89.1509512019156 Delta-E= 0.000000007387 Rises=F Damp=F + DIIS: error= 5.34D-06 at cycle 234 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.34D-06 + ErrMax= 5.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-09 BMatP= 5.29D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.144D+00-0.161D+00 0.168D-03 0.296D-01-0.321D-01-0.637D-01 + Coeff-Com: 0.512D-01-0.467D-02 0.228D+00-0.126D+00 0.327D-01-0.372D+00 + Coeff-Com: 0.306D+00-0.516D+00 0.216D+00 0.615D+00-0.110D+00-0.248D+00 + Coeff-Com: -0.103D+01 0.204D+01 + Coeff: 0.144D+00-0.161D+00 0.168D-03 0.296D-01-0.321D-01-0.637D-01 + Coeff: 0.512D-01-0.467D-02 0.228D+00-0.126D+00 0.327D-01-0.372D+00 + Coeff: 0.306D+00-0.516D+00 0.216D+00 0.615D+00-0.110D+00-0.248D+00 + Coeff: -0.103D+01 0.204D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.19D-07 MaxDP=7.64D-06 DE= 7.39D-09 OVMax= 1.19D-05 + + Cycle 235 Pass 1 IDiag 3: + E= 89.1509512036837 Delta-E= 0.000000001768 Rises=F Damp=F + DIIS: error= 5.39D-06 at cycle 235 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.34D-06 + ErrMax= 5.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-09 BMatP= 5.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.984D-01-0.991D-01-0.108D-01 0.147D-01 0.123D-01-0.123D+00 + Coeff-Com: 0.109D+00-0.211D-01 0.147D+00-0.932D-01 0.278D-01-0.841D-01 + Coeff-Com: 0.179D+00-0.536D+00 0.235D+00 0.453D+00-0.880D-01-0.229D+00 + Coeff-Com: 0.192D+00 0.818D+00 + Coeff: 0.984D-01-0.991D-01-0.108D-01 0.147D-01 0.123D-01-0.123D+00 + Coeff: 0.109D+00-0.211D-01 0.147D+00-0.932D-01 0.278D-01-0.841D-01 + Coeff: 0.179D+00-0.536D+00 0.235D+00 0.453D+00-0.880D-01-0.229D+00 + Coeff: 0.192D+00 0.818D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.41D-07 MaxDP=1.82D-05 DE= 1.77D-09 OVMax= 2.84D-05 + + Cycle 236 Pass 1 IDiag 3: + E= 89.1509511947052 Delta-E= -0.000000008979 Rises=F Damp=F + DIIS: error= 5.39D-06 at cycle 236 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.39D-06 + ErrMax= 5.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-09 BMatP= 5.21D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.106D+00 0.111D+00-0.390D-01 0.898D-01-0.481D-01-0.128D+00 + Coeff-Com: 0.138D+00-0.379D-01 0.123D+00-0.423D-01 0.272D+00-0.425D+00 + Coeff-Com: 0.446D+00-0.824D+00 0.339D+00 0.431D+00-0.810D-01-0.227D+00 + Coeff-Com: 0.306D+01-0.205D+01 + Coeff: -0.106D+00 0.111D+00-0.390D-01 0.898D-01-0.481D-01-0.128D+00 + Coeff: 0.138D+00-0.379D-01 0.123D+00-0.423D-01 0.272D+00-0.425D+00 + Coeff: 0.446D+00-0.824D+00 0.339D+00 0.431D+00-0.810D-01-0.227D+00 + Coeff: 0.306D+01-0.205D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.00D-07 MaxDP=4.56D-05 DE=-8.98D-09 OVMax= 5.53D-05 + + Cycle 237 Pass 1 IDiag 3: + E= 89.1509512146704 Delta-E= 0.000000019965 Rises=F Damp=F + DIIS: error= 5.36D-06 at cycle 237 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.36D-06 + ErrMax= 5.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-09 BMatP= 5.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.290D+00-0.317D+00-0.796D-02 0.804D-01-0.450D-01-0.570D-01 + Coeff-Com: 0.355D-01-0.597D-02 0.139D+00-0.369D-01 0.166D+00-0.311D+00 + Coeff-Com: 0.219D+00-0.552D+00 0.185D+00 0.560D+00-0.109D+00-0.244D+00 + Coeff-Com: -0.553D+00 0.156D+01 + Coeff: 0.290D+00-0.317D+00-0.796D-02 0.804D-01-0.450D-01-0.570D-01 + Coeff: 0.355D-01-0.597D-02 0.139D+00-0.369D-01 0.166D+00-0.311D+00 + Coeff: 0.219D+00-0.552D+00 0.185D+00 0.560D+00-0.109D+00-0.244D+00 + Coeff: -0.553D+00 0.156D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.62D-07 MaxDP=1.47D-05 DE= 2.00D-08 OVMax= 1.30D-05 + + Cycle 238 Pass 1 IDiag 3: + E= 89.1509512183884 Delta-E= 0.000000003718 Rises=F Damp=F + DIIS: error= 5.36D-06 at cycle 238 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.36D-06 + ErrMax= 5.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-09 BMatP= 5.16D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.300D-01-0.200D-01-0.152D-01-0.210D-02 0.310D-01-0.154D+00 + Coeff-Com: 0.141D+00-0.287D-01 0.146D+00-0.105D+00 0.713D-02-0.423D-01 + Coeff-Com: 0.177D+00-0.522D+00 0.252D+00 0.396D+00-0.687D-01-0.233D+00 + Coeff-Com: -0.646D+00 0.166D+01 + Coeff: 0.300D-01-0.200D-01-0.152D-01-0.210D-02 0.310D-01-0.154D+00 + Coeff: 0.141D+00-0.287D-01 0.146D+00-0.105D+00 0.713D-02-0.423D-01 + Coeff: 0.177D+00-0.522D+00 0.252D+00 0.396D+00-0.687D-01-0.233D+00 + Coeff: -0.646D+00 0.166D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.43D-07 MaxDP=2.22D-05 DE= 3.72D-09 OVMax= 3.51D-05 + + Cycle 239 Pass 1 IDiag 3: + E= 89.1509512140419 Delta-E= -0.000000004346 Rises=F Damp=F + DIIS: error= 5.32D-06 at cycle 239 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.32D-06 + ErrMax= 5.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-09 BMatP= 5.12D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.169D+00 0.183D+00-0.251D-01 0.337D-01-0.200D-01-0.142D+00 + Coeff-Com: 0.150D+00-0.279D-01 0.174D+00-0.116D+00 0.993D-01-0.320D+00 + Coeff-Com: 0.380D+00-0.617D+00 0.290D+00 0.419D+00-0.563D-01-0.248D+00 + Coeff-Com: 0.201D+01-0.100D+01 + Coeff: -0.169D+00 0.183D+00-0.251D-01 0.337D-01-0.200D-01-0.142D+00 + Coeff: 0.150D+00-0.279D-01 0.174D+00-0.116D+00 0.993D-01-0.320D+00 + Coeff: 0.380D+00-0.617D+00 0.290D+00 0.419D+00-0.563D-01-0.248D+00 + Coeff: 0.201D+01-0.100D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.78D-07 MaxDP=1.99D-05 DE=-4.35D-09 OVMax= 2.99D-05 + + Cycle 240 Pass 1 IDiag 3: + E= 89.1509512195398 Delta-E= 0.000000005498 Rises=F Damp=F + DIIS: error= 5.33D-06 at cycle 240 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.32D-06 + ErrMax= 5.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-09 BMatP= 5.17D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.177D+00-0.196D+00 0.779D-02 0.326D-01-0.152D-01-0.105D+00 + Coeff-Com: 0.812D-01-0.110D-01 0.206D+00-0.126D+00-0.433D-01-0.432D-01 + Coeff-Com: 0.187D+00-0.529D+00 0.212D+00 0.510D+00-0.108D+00-0.247D+00 + Coeff-Com: -0.955D+00 0.197D+01 + Coeff: 0.177D+00-0.196D+00 0.779D-02 0.326D-01-0.152D-01-0.105D+00 + Coeff: 0.812D-01-0.110D-01 0.206D+00-0.126D+00-0.433D-01-0.432D-01 + Coeff: 0.187D+00-0.529D+00 0.212D+00 0.510D+00-0.108D+00-0.247D+00 + Coeff: -0.955D+00 0.197D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.02D-07 MaxDP=7.69D-06 DE= 5.50D-09 OVMax= 1.38D-05 + + Cycle 241 Pass 1 IDiag 1: + E= 89.1509512180155 Delta-E= -0.000000001524 Rises=F Damp=F + DIIS: error= 5.36D-06 at cycle 241 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.33D-06 + ErrMax= 5.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-09 BMatP= 5.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.398D+00-0.431D+00 0.211D-01 0.194D-01 0.638D-02-0.883D-01 + Coeff-Com: 0.424D-01-0.393D-02 0.201D+00-0.113D+00-0.890D-01 0.843D-01 + Coeff-Com: 0.373D-01-0.423D+00 0.160D+00 0.534D+00-0.119D+00-0.249D+00 + Coeff-Com: 0.185D+01-0.835D+00 + Coeff: 0.398D+00-0.431D+00 0.211D-01 0.194D-01 0.638D-02-0.883D-01 + Coeff: 0.424D-01-0.393D-02 0.201D+00-0.113D+00-0.890D-01 0.843D-01 + Coeff: 0.373D-01-0.423D+00 0.160D+00 0.534D+00-0.119D+00-0.249D+00 + Coeff: 0.185D+01-0.835D+00 + RMSDP=2.08D-07 MaxDP=1.63D-05 DE=-1.52D-09 OVMax= 1.38D-05 + + Cycle 242 Pass 1 IDiag 3: + E= 89.1509512136508 Delta-E= -0.000000004365 Rises=F Damp=F + DIIS: error= 5.36D-06 at cycle 242 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.36D-06 + ErrMax= 5.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-09 BMatP= 5.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.170D+00-0.169D+00-0.135D-01 0.103D-01 0.272D-01-0.130D+00 + Coeff-Com: 0.113D+00-0.231D-01 0.115D+00-0.737D-01 0.185D-01 0.279D-01 + Coeff-Com: 0.109D+00-0.528D+00 0.223D+00 0.434D+00-0.963D-01-0.223D+00 + Coeff-Com: 0.122D+01-0.209D+00 + Coeff: 0.170D+00-0.169D+00-0.135D-01 0.103D-01 0.272D-01-0.130D+00 + Coeff: 0.113D+00-0.231D-01 0.115D+00-0.737D-01 0.185D-01 0.279D-01 + Coeff: 0.109D+00-0.528D+00 0.223D+00 0.434D+00-0.963D-01-0.223D+00 + Coeff: 0.122D+01-0.209D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.98D-07 MaxDP=1.47D-05 DE=-4.36D-09 OVMax= 1.34D-05 + + Cycle 243 Pass 1 IDiag 3: + E= 89.1509512086150 Delta-E= -0.000000005036 Rises=F Damp=F + DIIS: error= 5.35D-06 at cycle 243 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.35D-06 + ErrMax= 5.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-09 BMatP= 5.16D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.344D+00 0.384D+00-0.678D-01 0.623D-01 0.158D-01-0.177D+00 + Coeff-Com: 0.173D+00-0.540D-01 0.264D-01 0.812D-02 0.295D+00-0.345D+00 + Coeff-Com: 0.377D+00-0.791D+00 0.325D+00 0.375D+00-0.709D-01-0.195D+00 + Coeff-Com: 0.371D+01-0.271D+01 + Coeff: -0.344D+00 0.384D+00-0.678D-01 0.623D-01 0.158D-01-0.177D+00 + Coeff: 0.173D+00-0.540D-01 0.264D-01 0.812D-02 0.295D+00-0.345D+00 + Coeff: 0.377D+00-0.791D+00 0.325D+00 0.375D+00-0.709D-01-0.195D+00 + Coeff: 0.371D+01-0.271D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.60D-07 MaxDP=3.03D-05 DE=-5.04D-09 OVMax= 4.44D-05 + + Cycle 244 Pass 1 IDiag 3: + E= 89.1509512131288 Delta-E= 0.000000004514 Rises=F Damp=F + DIIS: error= 5.31D-06 at cycle 244 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.31D-06 + ErrMax= 5.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-09 BMatP= 5.20D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.278D+00-0.304D+00 0.270D-01 0.772D-03-0.248D-01-0.545D-01 + Coeff-Com: 0.602D-01-0.593D-02 0.187D+00-0.147D+00-0.853D-01-0.282D+00 + Coeff-Com: 0.350D+00-0.378D+00 0.119D+00 0.579D+00-0.555D-01-0.274D+00 + Coeff-Com: -0.494D+00 0.150D+01 + Coeff: 0.278D+00-0.304D+00 0.270D-01 0.772D-03-0.248D-01-0.545D-01 + Coeff: 0.602D-01-0.593D-02 0.187D+00-0.147D+00-0.853D-01-0.282D+00 + Coeff: 0.350D+00-0.378D+00 0.119D+00 0.579D+00-0.555D-01-0.274D+00 + Coeff: -0.494D+00 0.150D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.97D-07 MaxDP=3.63D-05 DE= 4.51D-09 OVMax= 5.46D-05 + + Cycle 245 Pass 1 IDiag 3: + E= 89.1509512099246 Delta-E= -0.000000003204 Rises=F Damp=F + DIIS: error= 5.33D-06 at cycle 245 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.31D-06 + ErrMax= 5.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-09 BMatP= 5.14D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.321D+00-0.354D+00 0.395D-01-0.178D-02-0.299D-01-0.677D-01 + Coeff-Com: 0.695D-01 0.149D-02 0.221D+00-0.172D+00-0.967D-01-0.299D+00 + Coeff-Com: 0.253D+00-0.267D+00 0.990D-01 0.599D+00-0.664D-01-0.259D+00 + Coeff-Com: 0.154D+01-0.531D+00 + Coeff: 0.321D+00-0.354D+00 0.395D-01-0.178D-02-0.299D-01-0.677D-01 + Coeff: 0.695D-01 0.149D-02 0.221D+00-0.172D+00-0.967D-01-0.299D+00 + Coeff: 0.253D+00-0.267D+00 0.990D-01 0.599D+00-0.664D-01-0.259D+00 + Coeff: 0.154D+01-0.531D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.48D-07 MaxDP=3.21D-05 DE=-3.20D-09 OVMax= 4.71D-05 + + Cycle 246 Pass 1 IDiag 3: + E= 89.1509512102375 Delta-E= 0.000000000313 Rises=F Damp=F + DIIS: error= 5.33D-06 at cycle 246 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.33D-06 + ErrMax= 5.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-09 BMatP= 5.18D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.802D-01-0.717D-01-0.212D-01 0.627D-02 0.350D-01-0.119D+00 + Coeff-Com: 0.104D+00-0.285D-01 0.871D-01-0.632D-01 0.548D-02-0.305D-02 + Coeff-Com: 0.269D+00-0.652D+00 0.235D+00 0.426D+00-0.590D-01-0.238D+00 + Coeff-Com: 0.398D+00 0.610D+00 + Coeff: 0.802D-01-0.717D-01-0.212D-01 0.627D-02 0.350D-01-0.119D+00 + Coeff: 0.104D+00-0.285D-01 0.871D-01-0.632D-01 0.548D-02-0.305D-02 + Coeff: 0.269D+00-0.652D+00 0.235D+00 0.426D+00-0.590D-01-0.238D+00 + Coeff: 0.398D+00 0.610D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.19D-07 MaxDP=2.84D-05 DE= 3.13D-10 OVMax= 4.26D-05 + + Cycle 247 Pass 1 IDiag 3: + E= 89.1509511990671 Delta-E= -0.000000011170 Rises=F Damp=F + DIIS: error= 5.35D-06 at cycle 247 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.33D-06 + ErrMax= 5.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-09 BMatP= 5.18D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.869D-01 0.110D+00-0.683D-01 0.785D-01 0.118D-01-0.144D+00 + Coeff-Com: 0.139D+00-0.540D-01 0.316D-01 0.362D-01 0.145D+00-0.177D+00 + Coeff-Com: 0.551D+00-0.104D+01 0.399D+00 0.362D+00-0.108D+00-0.188D+00 + Coeff-Com: 0.274D+01-0.174D+01 + Coeff: -0.869D-01 0.110D+00-0.683D-01 0.785D-01 0.118D-01-0.144D+00 + Coeff: 0.139D+00-0.540D-01 0.316D-01 0.362D-01 0.145D+00-0.177D+00 + Coeff: 0.551D+00-0.104D+01 0.399D+00 0.362D+00-0.108D+00-0.188D+00 + Coeff: 0.274D+01-0.174D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.33D-07 MaxDP=6.11D-05 DE=-1.12D-08 OVMax= 9.03D-05 + + Cycle 248 Pass 1 IDiag 3: + E= 89.1509512160255 Delta-E= 0.000000016958 Rises=F Damp=F + DIIS: error= 5.30D-06 at cycle 248 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.30D-06 + ErrMax= 5.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-09 BMatP= 5.26D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.333D+00-0.368D+00 0.144D-01 0.615D-01-0.371D-01-0.106D+00 + Coeff-Com: 0.804D-01 0.189D-01 0.149D+00-0.732D-01 0.339D+00-0.331D+00 + Coeff-Com: -0.146D+00-0.293D+00 0.101D+00 0.574D+00-0.121D+00-0.206D+00 + Coeff-Com: -0.959D+00 0.197D+01 + Coeff: 0.333D+00-0.368D+00 0.144D-01 0.615D-01-0.371D-01-0.106D+00 + Coeff: 0.804D-01 0.189D-01 0.149D+00-0.732D-01 0.339D+00-0.331D+00 + Coeff: -0.146D+00-0.293D+00 0.101D+00 0.574D+00-0.121D+00-0.206D+00 + Coeff: -0.959D+00 0.197D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.92D-07 MaxDP=3.61D-05 DE= 1.70D-08 OVMax= 5.01D-05 + + Cycle 249 Pass 1 IDiag 3: + E= 89.1509512264520 Delta-E= 0.000000010426 Rises=F Damp=F + DIIS: error= 5.27D-06 at cycle 249 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.27D-06 + ErrMax= 5.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-09 BMatP= 5.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.157D+00-0.153D+00-0.284D-01 0.289D-01 0.463D-01-0.141D+00 + Coeff-Com: 0.101D+00-0.324D-01 0.892D-01-0.688D-02 0.996D-02 0.102D+00 + Coeff-Com: 0.202D+00-0.755D+00 0.248D+00 0.444D+00-0.116D+00-0.206D+00 + Coeff-Com: -0.277D+00 0.129D+01 + Coeff: 0.157D+00-0.153D+00-0.284D-01 0.289D-01 0.463D-01-0.141D+00 + Coeff: 0.101D+00-0.324D-01 0.892D-01-0.688D-02 0.996D-02 0.102D+00 + Coeff: 0.202D+00-0.755D+00 0.248D+00 0.444D+00-0.116D+00-0.206D+00 + Coeff: -0.277D+00 0.129D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.72D-07 MaxDP=1.55D-05 DE= 1.04D-08 OVMax= 2.83D-05 + + Cycle 250 Pass 1 IDiag 3: + E= 89.1509512197690 Delta-E= -0.000000006683 Rises=F Damp=F + DIIS: error= 5.26D-06 at cycle 250 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.26D-06 + ErrMax= 5.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-09 BMatP= 5.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.159D+00-0.157D+00-0.375D-01 0.559D-01 0.292D-01-0.133D+00 + Coeff-Com: 0.968D-01-0.340D-01 0.724D-01 0.189D-01 0.105D+00 0.441D-01 + Coeff-Com: 0.242D+00-0.867D+00 0.255D+00 0.461D+00-0.999D-01-0.223D+00 + Coeff-Com: 0.173D+01-0.713D+00 + Coeff: 0.159D+00-0.157D+00-0.375D-01 0.559D-01 0.292D-01-0.133D+00 + Coeff: 0.968D-01-0.340D-01 0.724D-01 0.189D-01 0.105D+00 0.441D-01 + Coeff: 0.242D+00-0.867D+00 0.255D+00 0.461D+00-0.999D-01-0.223D+00 + Coeff: 0.173D+01-0.713D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.98D-07 MaxDP=1.11D-05 DE=-6.68D-09 OVMax= 2.04D-05 + + Cycle 251 Pass 1 IDiag 3: + E= 89.1509512228586 Delta-E= 0.000000003090 Rises=F Damp=F + DIIS: error= 5.27D-06 at cycle 251 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.26D-06 + ErrMax= 5.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-09 BMatP= 5.12D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.193D+00-0.202D+00 0.457D-02-0.711D-02 0.142D-01-0.920D-01 + Coeff-Com: 0.767D-01-0.532D-02 0.148D+00-0.990D-01 0.455D-01-0.144D-01 + Coeff-Com: -0.635D-01-0.335D+00 0.213D+00 0.441D+00-0.959D-01-0.234D+00 + Coeff-Com: -0.135D+01 0.236D+01 + Coeff: 0.193D+00-0.202D+00 0.457D-02-0.711D-02 0.142D-01-0.920D-01 + Coeff: 0.767D-01-0.532D-02 0.148D+00-0.990D-01 0.455D-01-0.144D-01 + Coeff: -0.635D-01-0.335D+00 0.213D+00 0.441D+00-0.959D-01-0.234D+00 + Coeff: -0.135D+01 0.236D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.85D-07 MaxDP=2.79D-05 DE= 3.09D-09 OVMax= 4.25D-05 + + Cycle 252 Pass 1 IDiag 3: + E= 89.1509512190651 Delta-E= -0.000000003794 Rises=F Damp=F + DIIS: error= 5.29D-06 at cycle 252 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.27D-06 + ErrMax= 5.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-09 BMatP= 5.10D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.276D+00-0.303D+00 0.303D-01-0.900D-02 0.528D-02-0.836D-01 + Coeff-Com: 0.507D-01 0.160D-01 0.177D+00-0.106D+00 0.102D+00-0.151D+00 + Coeff-Com: -0.102D+00-0.227D+00 0.155D+00 0.505D+00-0.143D+00-0.206D+00 + Coeff-Com: 0.297D+01-0.196D+01 + Coeff: 0.276D+00-0.303D+00 0.303D-01-0.900D-02 0.528D-02-0.836D-01 + Coeff: 0.507D-01 0.160D-01 0.177D+00-0.106D+00 0.102D+00-0.151D+00 + Coeff: -0.102D+00-0.227D+00 0.155D+00 0.505D+00-0.143D+00-0.206D+00 + Coeff: 0.297D+01-0.196D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.80D-07 MaxDP=6.30D-05 DE=-3.79D-09 OVMax= 9.99D-05 + + Cycle 253 Pass 1 IDiag 3: + E= 89.1509512236580 Delta-E= 0.000000004593 Rises=F Damp=F + DIIS: error= 5.25D-06 at cycle 253 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.25D-06 + ErrMax= 5.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-09 BMatP= 5.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.977D-01-0.896D-01-0.207D-01 0.346D-02 0.440D-01-0.143D+00 + Coeff-Com: 0.116D+00-0.223D-01 0.115D+00-0.573D-01 0.733D-02 0.237D-01 + Coeff-Com: 0.641D-01-0.498D+00 0.236D+00 0.426D+00-0.128D+00-0.183D+00 + Coeff-Com: 0.147D+00 0.861D+00 + Coeff: 0.977D-01-0.896D-01-0.207D-01 0.346D-02 0.440D-01-0.143D+00 + Coeff: 0.116D+00-0.223D-01 0.115D+00-0.573D-01 0.733D-02 0.237D-01 + Coeff: 0.641D-01-0.498D+00 0.236D+00 0.426D+00-0.128D+00-0.183D+00 + Coeff: 0.147D+00 0.861D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.11D-07 MaxDP=2.89D-05 DE= 4.59D-09 OVMax= 3.76D-05 + + Cycle 254 Pass 1 IDiag 3: + E= 89.1509512120092 Delta-E= -0.000000011649 Rises=F Damp=F + DIIS: error= 5.27D-06 at cycle 254 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.25D-06 + ErrMax= 5.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-09 BMatP= 5.11D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.128D-01 0.399D-02-0.406D-01 0.239D-01 0.418D-01-0.156D+00 + Coeff-Com: 0.130D+00-0.294D-01 0.958D-01-0.203D-01 0.784D-01-0.381D-01 + Coeff-Com: 0.104D+00-0.600D+00 0.261D+00 0.445D+00-0.156D+00-0.163D+00 + Coeff-Com: 0.161D+01-0.602D+00 + Coeff: 0.128D-01 0.399D-02-0.406D-01 0.239D-01 0.418D-01-0.156D+00 + Coeff: 0.130D+00-0.294D-01 0.958D-01-0.203D-01 0.784D-01-0.381D-01 + Coeff: 0.104D+00-0.600D+00 0.261D+00 0.445D+00-0.156D+00-0.163D+00 + Coeff: 0.161D+01-0.602D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.75D-07 MaxDP=2.44D-05 DE=-1.16D-08 OVMax= 3.64D-05 + + Cycle 255 Pass 1 IDiag 3: + E= 89.1509512178372 Delta-E= 0.000000005828 Rises=F Damp=F + DIIS: error= 5.26D-06 at cycle 255 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.26D-06 + ErrMax= 5.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-09 BMatP= 5.16D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.161D+00-0.173D+00-0.118D-01 0.469D-01-0.173D-01-0.117D+00 + Coeff-Com: 0.105D+00-0.135D-01 0.155D+00-0.633D-01 0.160D+00-0.403D+00 + Coeff-Com: 0.139D+00-0.383D+00 0.226D+00 0.480D+00-0.118D+00-0.186D+00 + Coeff-Com: -0.187D+01 0.289D+01 + Coeff: 0.161D+00-0.173D+00-0.118D-01 0.469D-01-0.173D-01-0.117D+00 + Coeff: 0.105D+00-0.135D-01 0.155D+00-0.633D-01 0.160D+00-0.403D+00 + Coeff: 0.139D+00-0.383D+00 0.226D+00 0.480D+00-0.118D+00-0.186D+00 + Coeff: -0.187D+01 0.289D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.92D-07 MaxDP=2.47D-05 DE= 5.83D-09 OVMax= 3.25D-05 + + Cycle 256 Pass 1 IDiag 3: + E= 89.1509512245857 Delta-E= 0.000000006748 Rises=F Damp=F + DIIS: error= 5.22D-06 at cycle 256 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.22D-06 + ErrMax= 5.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-09 BMatP= 5.10D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.149D+00-0.151D+00-0.181D-01 0.264D-01 0.420D-01-0.150D+00 + Coeff-Com: 0.994D-01-0.195D-01 0.143D+00-0.581D-01-0.987D-01 0.103D+00 + Coeff-Com: 0.121D+00-0.518D+00 0.249D+00 0.394D+00-0.155D+00-0.168D+00 + Coeff-Com: -0.412D+00 0.142D+01 + Coeff: 0.149D+00-0.151D+00-0.181D-01 0.264D-01 0.420D-01-0.150D+00 + Coeff: 0.994D-01-0.195D-01 0.143D+00-0.581D-01-0.987D-01 0.103D+00 + Coeff: 0.121D+00-0.518D+00 0.249D+00 0.394D+00-0.155D+00-0.168D+00 + Coeff: -0.412D+00 0.142D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.33D-07 MaxDP=1.88D-05 DE= 6.75D-09 OVMax= 3.37D-05 + + Cycle 257 Pass 1 IDiag 3: + E= 89.1509512169596 Delta-E= -0.000000007626 Rises=F Damp=F + DIIS: error= 5.24D-06 at cycle 257 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.22D-06 + ErrMax= 5.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-09 BMatP= 5.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.160D+00-0.168D+00-0.242D-01 0.544D-01 0.213D-01-0.140D+00 + Coeff-Com: 0.916D-01-0.180D-01 0.145D+00-0.473D-01-0.109D-01-0.375D-01 + Coeff-Com: 0.222D+00-0.623D+00 0.251D+00 0.463D+00-0.164D+00-0.190D+00 + Coeff-Com: 0.207D+01-0.105D+01 + Coeff: 0.160D+00-0.168D+00-0.242D-01 0.544D-01 0.213D-01-0.140D+00 + Coeff: 0.916D-01-0.180D-01 0.145D+00-0.473D-01-0.109D-01-0.375D-01 + Coeff: 0.222D+00-0.623D+00 0.251D+00 0.463D+00-0.164D+00-0.190D+00 + Coeff: 0.207D+01-0.105D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.84D-07 MaxDP=2.18D-05 DE=-7.63D-09 OVMax= 3.99D-05 + + Cycle 258 Pass 1 IDiag 3: + E= 89.1509512242001 Delta-E= 0.000000007240 Rises=F Damp=F + DIIS: error= 5.23D-06 at cycle 258 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.23D-06 + ErrMax= 5.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-09 BMatP= 5.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.209D+00-0.217D+00-0.128D-01 0.328D-01 0.190D-01-0.128D+00 + Coeff-Com: 0.914D-01-0.132D-01 0.130D+00-0.574D-01 0.410D-01-0.724D-01 + Coeff-Com: 0.143D+00-0.528D+00 0.247D+00 0.412D+00-0.103D+00-0.204D+00 + Coeff-Com: -0.700D+00 0.171D+01 + Coeff: 0.209D+00-0.217D+00-0.128D-01 0.328D-01 0.190D-01-0.128D+00 + Coeff: 0.914D-01-0.132D-01 0.130D+00-0.574D-01 0.410D-01-0.724D-01 + Coeff: 0.143D+00-0.528D+00 0.247D+00 0.412D+00-0.103D+00-0.204D+00 + Coeff: -0.700D+00 0.171D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.33D-07 MaxDP=2.14D-05 DE= 7.24D-09 OVMax= 3.27D-05 + + Cycle 259 Pass 1 IDiag 3: + E= 89.1509512198363 Delta-E= -0.000000004364 Rises=F Damp=F + DIIS: error= 5.24D-06 at cycle 259 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.23D-06 + ErrMax= 5.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-09 BMatP= 5.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.235D+00-0.243D+00-0.104D-01 0.244D-01 0.278D-01-0.115D+00 + Coeff-Com: 0.674D-01-0.538D-02 0.115D+00-0.320D-01 0.784D-01-0.472D-01 + Coeff-Com: 0.353D-01-0.464D+00 0.242D+00 0.385D+00-0.118D+00-0.184D+00 + Coeff-Com: 0.196D+01-0.950D+00 + Coeff: 0.235D+00-0.243D+00-0.104D-01 0.244D-01 0.278D-01-0.115D+00 + Coeff: 0.674D-01-0.538D-02 0.115D+00-0.320D-01 0.784D-01-0.472D-01 + Coeff: 0.353D-01-0.464D+00 0.242D+00 0.385D+00-0.118D+00-0.184D+00 + Coeff: 0.196D+01-0.950D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.70D-07 MaxDP=2.68D-05 DE=-4.36D-09 OVMax= 4.66D-05 + + Cycle 260 Pass 1 IDiag 3: + E= 89.1509512181883 Delta-E= -0.000000001648 Rises=F Damp=F + DIIS: error= 5.23D-06 at cycle 260 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.23D-06 + ErrMax= 5.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-09 BMatP= 5.10D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.118D+00-0.116D+00-0.524D-02-0.471D-02 0.401D-01-0.155D+00 + Coeff-Com: 0.128D+00-0.229D-01 0.157D+00-0.107D+00-0.119D+00 0.555D-01 + Coeff-Com: 0.101D+00-0.408D+00 0.236D+00 0.379D+00-0.105D+00-0.179D+00 + Coeff-Com: 0.679D+00 0.329D+00 + Coeff: 0.118D+00-0.116D+00-0.524D-02-0.471D-02 0.401D-01-0.155D+00 + Coeff: 0.128D+00-0.229D-01 0.157D+00-0.107D+00-0.119D+00 0.555D-01 + Coeff: 0.101D+00-0.408D+00 0.236D+00 0.379D+00-0.105D+00-0.179D+00 + Coeff: 0.679D+00 0.329D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.91D-07 MaxDP=3.39D-05 DE=-1.65D-09 OVMax= 5.34D-05 + + Cycle 261 Pass 1 IDiag 3: + E= 89.1509512092916 Delta-E= -0.000000008897 Rises=F Damp=F + DIIS: error= 5.26D-06 at cycle 261 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.23D-06 + ErrMax= 5.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-09 BMatP= 5.11D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.108D+00 0.119D+00-0.569D-02-0.236D-02 0.217D-01-0.181D+00 + Coeff-Com: 0.166D+00-0.255D-01 0.199D+00-0.105D+00-0.209D-01-0.106D+00 + Coeff-Com: -0.202D-01-0.286D+00 0.224D+00 0.394D+00-0.164D+00-0.103D+00 + Coeff-Com: 0.306D+01-0.205D+01 + Coeff: -0.108D+00 0.119D+00-0.569D-02-0.236D-02 0.217D-01-0.181D+00 + Coeff: 0.166D+00-0.255D-01 0.199D+00-0.105D+00-0.209D-01-0.106D+00 + Coeff: -0.202D-01-0.286D+00 0.224D+00 0.394D+00-0.164D+00-0.103D+00 + Coeff: 0.306D+01-0.205D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.15D-07 MaxDP=8.46D-05 DE=-8.90D-09 OVMax= 1.31D-04 + + Cycle 262 Pass 1 IDiag 3: + E= 89.1509512260627 Delta-E= 0.000000016771 Rises=F Damp=F + DIIS: error= 5.18D-06 at cycle 262 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.18D-06 + ErrMax= 5.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-09 BMatP= 5.18D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.196D+00-0.208D+00-0.510D-02 0.217D-01 0.291D-01-0.609D-01 + Coeff-Com: -0.644D-02 0.132D-01 0.797D-01 0.314D-01 0.242D+00-0.305D+00 + Coeff-Com: 0.405D-02-0.376D+00 0.195D+00 0.441D+00-0.165D+00-0.133D+00 + Coeff-Com: -0.427D+00 0.144D+01 + Coeff: 0.196D+00-0.208D+00-0.510D-02 0.217D-01 0.291D-01-0.609D-01 + Coeff: -0.644D-02 0.132D-01 0.797D-01 0.314D-01 0.242D+00-0.305D+00 + Coeff: 0.405D-02-0.376D+00 0.195D+00 0.441D+00-0.165D+00-0.133D+00 + Coeff: -0.427D+00 0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.56D-07 MaxDP=2.08D-05 DE= 1.68D-08 OVMax= 4.11D-05 + + Cycle 263 Pass 1 IDiag 3: + E= 89.1509512230832 Delta-E= -0.000000002980 Rises=F Damp=F + DIIS: error= 5.19D-06 at cycle 263 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.18D-06 + ErrMax= 5.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-09 BMatP= 5.07D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.888D-01-0.894D-01-0.810D-02 0.908D-02 0.290D-01-0.124D+00 + Coeff-Com: 0.893D-01-0.111D-01 0.125D+00-0.480D-01 0.709D-01-0.151D+00 + Coeff-Com: 0.518D-01-0.375D+00 0.253D+00 0.362D+00-0.143D+00-0.139D+00 + Coeff-Com: 0.343D+00 0.667D+00 + Coeff: 0.888D-01-0.894D-01-0.810D-02 0.908D-02 0.290D-01-0.124D+00 + Coeff: 0.893D-01-0.111D-01 0.125D+00-0.480D-01 0.709D-01-0.151D+00 + Coeff: 0.518D-01-0.375D+00 0.253D+00 0.362D+00-0.143D+00-0.139D+00 + Coeff: 0.343D+00 0.667D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.15D-07 MaxDP=2.32D-05 DE=-2.98D-09 OVMax= 3.51D-05 + + Cycle 264 Pass 1 IDiag 3: + E= 89.1509512160628 Delta-E= -0.000000007020 Rises=F Damp=F + DIIS: error= 5.21D-06 at cycle 264 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.19D-06 + ErrMax= 5.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-09 BMatP= 5.06D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.266D-02 0.788D-02-0.134D-01 0.165D-01 0.169D-01-0.147D+00 + Coeff-Com: 0.130D+00-0.198D-01 0.132D+00-0.595D-01 0.866D-01-0.178D+00 + Coeff-Com: 0.551D-01-0.382D+00 0.299D+00 0.321D+00-0.155D+00-0.116D+00 + Coeff-Com: 0.158D+01-0.570D+00 + Coeff: -0.266D-02 0.788D-02-0.134D-01 0.165D-01 0.169D-01-0.147D+00 + Coeff: 0.130D+00-0.198D-01 0.132D+00-0.595D-01 0.866D-01-0.178D+00 + Coeff: 0.551D-01-0.382D+00 0.299D+00 0.321D+00-0.155D+00-0.116D+00 + Coeff: 0.158D+01-0.570D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.04D-07 MaxDP=1.90D-05 DE=-7.02D-09 OVMax= 2.94D-05 + + Cycle 265 Pass 1 IDiag 3: + E= 89.1509512196799 Delta-E= 0.000000003617 Rises=F Damp=F + DIIS: error= 5.18D-06 at cycle 265 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.18D-06 + ErrMax= 5.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-09 BMatP= 5.10D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.401D-01-0.487D-01-0.241D-02 0.319D-01-0.204D-01-0.117D+00 + Coeff-Com: 0.111D+00-0.120D-01 0.178D+00-0.959D-01 0.108D+00-0.444D+00 + Coeff-Com: 0.208D+00-0.360D+00 0.208D+00 0.469D+00-0.103D+00-0.158D+00 + Coeff-Com: -0.116D+01 0.216D+01 + Coeff: 0.401D-01-0.487D-01-0.241D-02 0.319D-01-0.204D-01-0.117D+00 + Coeff: 0.111D+00-0.120D-01 0.178D+00-0.959D-01 0.108D+00-0.444D+00 + Coeff: 0.208D+00-0.360D+00 0.208D+00 0.469D+00-0.103D+00-0.158D+00 + Coeff: -0.116D+01 0.216D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.94D-07 MaxDP=2.59D-05 DE= 3.62D-09 OVMax= 4.61D-05 + + Cycle 266 Pass 1 IDiag 3: + E= 89.1509512184239 Delta-E= -0.000000001256 Rises=F Damp=F + DIIS: error= 5.18D-06 at cycle 266 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.18D-06 + ErrMax= 5.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-09 BMatP= 5.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.166D-01 0.157D-01-0.203D-03 0.941D-02-0.763D-02-0.138D+00 + Coeff-Com: 0.143D+00-0.223D-01 0.190D+00-0.123D+00 0.275D-01-0.380D+00 + Coeff-Com: 0.175D+00-0.285D+00 0.208D+00 0.452D+00-0.894D-01-0.166D+00 + Coeff-Com: 0.163D+01-0.618D+00 + Coeff: -0.166D-01 0.157D-01-0.203D-03 0.941D-02-0.763D-02-0.138D+00 + Coeff: 0.143D+00-0.223D-01 0.190D+00-0.123D+00 0.275D-01-0.380D+00 + Coeff: 0.175D+00-0.285D+00 0.208D+00 0.452D+00-0.894D-01-0.166D+00 + Coeff: 0.163D+01-0.618D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.46D-07 MaxDP=2.27D-05 DE=-1.26D-09 OVMax= 3.55D-05 + + Cycle 267 Pass 1 IDiag 3: + E= 89.1509512154889 Delta-E= -0.000000002935 Rises=F Damp=F + DIIS: error= 5.20D-06 at cycle 267 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.18D-06 + ErrMax= 5.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-09 BMatP= 5.09D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.214D+00-0.224D+00-0.739D-02 0.239D-01 0.328D-01-0.115D+00 + Coeff-Com: 0.613D-01-0.572D-02 0.126D+00-0.372D-01 0.219D-01-0.303D-01 + Coeff-Com: 0.802D-01-0.443D+00 0.243D+00 0.332D+00-0.146D+00-0.132D+00 + Coeff-Com: 0.895D+00 0.112D+00 + Coeff: 0.214D+00-0.224D+00-0.739D-02 0.239D-01 0.328D-01-0.115D+00 + Coeff: 0.613D-01-0.572D-02 0.126D+00-0.372D-01 0.219D-01-0.303D-01 + Coeff: 0.802D-01-0.443D+00 0.243D+00 0.332D+00-0.146D+00-0.132D+00 + Coeff: 0.895D+00 0.112D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.77D-07 MaxDP=2.94D-05 DE=-2.93D-09 OVMax= 5.59D-05 + + Cycle 268 Pass 1 IDiag 3: + E= 89.1509512058492 Delta-E= -0.000000009640 Rises=F Damp=F + DIIS: error= 5.24D-06 at cycle 268 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.20D-06 + ErrMax= 5.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-09 BMatP= 5.09D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.175D+00-0.188D+00-0.131D-01 0.501D-01-0.402D-03-0.129D+00 + Coeff-Com: 0.102D+00-0.229D-01 0.169D+00-0.727D-01-0.393D-01-0.146D+00 + Coeff-Com: 0.320D+00-0.613D+00 0.300D+00 0.403D+00-0.129D+00-0.172D+00 + Coeff-Com: 0.193D+01-0.925D+00 + Coeff: 0.175D+00-0.188D+00-0.131D-01 0.501D-01-0.402D-03-0.129D+00 + Coeff: 0.102D+00-0.229D-01 0.169D+00-0.727D-01-0.393D-01-0.146D+00 + Coeff: 0.320D+00-0.613D+00 0.300D+00 0.403D+00-0.129D+00-0.172D+00 + Coeff: 0.193D+01-0.925D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.63D-07 MaxDP=3.78D-05 DE=-9.64D-09 OVMax= 7.70D-05 + + Cycle 269 Pass 1 IDiag 3: + E= 89.1509512126195 Delta-E= 0.000000006770 Rises=F Damp=F + DIIS: error= 5.24D-06 at cycle 269 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.24D-06 + ErrMax= 5.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-09 BMatP= 5.17D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.782D-01-0.782D-01-0.985D-02 0.195D-01 0.218D-01-0.151D+00 + Coeff-Com: 0.125D+00-0.158D-01 0.139D+00-0.100D+00 0.106D-01-0.869D-01 + Coeff-Com: 0.124D+00-0.396D+00 0.222D+00 0.338D+00-0.785D-01-0.167D+00 + Coeff-Com: 0.117D+00 0.888D+00 + Coeff: 0.782D-01-0.782D-01-0.985D-02 0.195D-01 0.218D-01-0.151D+00 + Coeff: 0.125D+00-0.158D-01 0.139D+00-0.100D+00 0.106D-01-0.869D-01 + Coeff: 0.124D+00-0.396D+00 0.222D+00 0.338D+00-0.785D-01-0.167D+00 + Coeff: 0.117D+00 0.888D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.26D-07 MaxDP=2.94D-05 DE= 6.77D-09 OVMax= 3.27D-05 + + Cycle 270 Pass 1 IDiag 3: + E= 89.1509512004750 Delta-E= -0.000000012144 Rises=F Damp=F + DIIS: error= 5.25D-06 at cycle 270 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.24D-06 + ErrMax= 5.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-09 BMatP= 5.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.794D-01-0.827D-01-0.191D-01 0.594D-01-0.852D-03-0.161D+00 + Coeff-Com: 0.135D+00-0.199D-01 0.135D+00-0.873D-01 0.761D-01-0.171D+00 + Coeff-Com: 0.183D+00-0.463D+00 0.233D+00 0.342D+00-0.716D-01-0.169D+00 + Coeff-Com: 0.177D+01-0.768D+00 + Coeff: 0.794D-01-0.827D-01-0.191D-01 0.594D-01-0.852D-03-0.161D+00 + Coeff: 0.135D+00-0.199D-01 0.135D+00-0.873D-01 0.761D-01-0.171D+00 + Coeff: 0.183D+00-0.463D+00 0.233D+00 0.342D+00-0.716D-01-0.169D+00 + Coeff: 0.177D+01-0.768D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.50D-07 MaxDP=2.12D-05 DE=-1.21D-08 OVMax= 3.75D-05 + + Cycle 271 Pass 1 IDiag 1: + E= 89.1509512090252 Delta-E= 0.000000008550 Rises=F Damp=F + DIIS: error= 5.23D-06 at cycle 271 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.23D-06 + ErrMax= 5.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-09 BMatP= 5.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.162D+00-0.171D+00-0.118D-01 0.369D-01-0.103D-02-0.863D-01 + Coeff-Com: 0.489D-01 0.210D-02 0.146D+00-0.680D-01 0.105D+00-0.332D+00 + Coeff-Com: 0.355D+00-0.642D+00 0.286D+00 0.438D+00-0.724D-01-0.204D+00 + Coeff-Com: -0.138D+01 0.239D+01 + Coeff: 0.162D+00-0.171D+00-0.118D-01 0.369D-01-0.103D-02-0.863D-01 + Coeff: 0.489D-01 0.210D-02 0.146D+00-0.680D-01 0.105D+00-0.332D+00 + Coeff: 0.355D+00-0.642D+00 0.286D+00 0.438D+00-0.724D-01-0.204D+00 + Coeff: -0.138D+01 0.239D+01 + RMSDP=2.85D-07 MaxDP=1.98D-05 DE= 8.55D-09 OVMax= 3.75D-05 + + Cycle 272 Pass 1 IDiag 3: + E= 89.1509512140983 Delta-E= 0.000000005073 Rises=F Damp=F + DIIS: error= 5.23D-06 at cycle 272 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.23D-06 + ErrMax= 5.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-09 BMatP= 5.12D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.729D-01-0.722D-01-0.894D-02 0.129D-01 0.206D-01-0.137D+00 + Coeff-Com: 0.121D+00-0.264D-01 0.125D+00-0.896D-01 0.336D-01-0.601D-01 + Coeff-Com: 0.109D+00-0.417D+00 0.149D+00 0.442D+00-0.676D-01-0.217D+00 + Coeff-Com: -0.623D+00 0.163D+01 + Coeff: 0.729D-01-0.722D-01-0.894D-02 0.129D-01 0.206D-01-0.137D+00 + Coeff: 0.121D+00-0.264D-01 0.125D+00-0.896D-01 0.336D-01-0.601D-01 + Coeff: 0.109D+00-0.417D+00 0.149D+00 0.442D+00-0.676D-01-0.217D+00 + Coeff: -0.623D+00 0.163D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.14D-07 MaxDP=2.44D-05 DE= 5.07D-09 OVMax= 3.92D-05 + + Cycle 273 Pass 1 IDiag 3: + E= 89.1509512082876 Delta-E= -0.000000005811 Rises=F Damp=F + DIIS: error= 5.24D-06 at cycle 273 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.23D-06 + ErrMax= 5.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-09 BMatP= 5.09D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.198D+00 0.196D+00-0.166D-01 0.875D-01-0.652D-01-0.172D+00 + Coeff-Com: 0.186D+00-0.326D-01 0.220D+00-0.142D+00 0.150D+00-0.547D+00 + Coeff-Com: 0.291D+00-0.404D+00 0.208D+00 0.492D+00-0.599D-01-0.204D+00 + Coeff-Com: 0.391D+01-0.290D+01 + Coeff: -0.198D+00 0.196D+00-0.166D-01 0.875D-01-0.652D-01-0.172D+00 + Coeff: 0.186D+00-0.326D-01 0.220D+00-0.142D+00 0.150D+00-0.547D+00 + Coeff: 0.291D+00-0.404D+00 0.208D+00 0.492D+00-0.599D-01-0.204D+00 + Coeff: 0.391D+01-0.290D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.61D-07 MaxDP=6.67D-05 DE=-5.81D-09 OVMax= 1.06D-04 + + Cycle 274 Pass 1 IDiag 3: + E= 89.1509512304738 Delta-E= 0.000000022186 Rises=F Damp=F + DIIS: error= 5.16D-06 at cycle 274 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.16D-06 + ErrMax= 5.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-09 BMatP= 5.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.410D+00-0.454D+00 0.111D-01 0.893D-01-0.334D-01-0.856D-01 + Coeff-Com: 0.439D-01-0.507D-02 0.111D+00 0.670D-02 0.303D+00-0.372D+00 + Coeff-Com: 0.128D+00-0.515D+00 0.167D+00 0.519D+00-0.165D+00-0.170D+00 + Coeff-Com: -0.518D+00 0.153D+01 + Coeff: 0.410D+00-0.454D+00 0.111D-01 0.893D-01-0.334D-01-0.856D-01 + Coeff: 0.439D-01-0.507D-02 0.111D+00 0.670D-02 0.303D+00-0.372D+00 + Coeff: 0.128D+00-0.515D+00 0.167D+00 0.519D+00-0.165D+00-0.170D+00 + Coeff: -0.518D+00 0.153D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.59D-07 MaxDP=1.84D-05 DE= 2.22D-08 OVMax= 3.16D-05 + + Cycle 275 Pass 1 IDiag 3: + E= 89.1509512331004 Delta-E= 0.000000002627 Rises=F Damp=F + DIIS: error= 5.18D-06 at cycle 275 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.16D-06 + ErrMax= 5.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-09 BMatP= 5.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.841D-01 0.982D-01-0.244D-01 0.172D-01 0.203D-01-0.147D+00 + Coeff-Com: 0.132D+00-0.271D-01 0.129D+00-0.662D-01 0.846D-01-0.107D+00 + Coeff-Com: 0.633D-02-0.341D+00 0.225D+00 0.342D+00-0.100D+00-0.167D+00 + Coeff-Com: -0.202D+00 0.121D+01 + Coeff: -0.841D-01 0.982D-01-0.244D-01 0.172D-01 0.203D-01-0.147D+00 + Coeff: 0.132D+00-0.271D-01 0.129D+00-0.662D-01 0.846D-01-0.107D+00 + Coeff: 0.633D-02-0.341D+00 0.225D+00 0.342D+00-0.100D+00-0.167D+00 + Coeff: -0.202D+00 0.121D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.57D-07 MaxDP=2.26D-05 DE= 2.63D-09 OVMax= 4.13D-05 + + Cycle 276 Pass 1 IDiag 3: + E= 89.1509512260282 Delta-E= -0.000000007072 Rises=F Damp=F + DIIS: error= 5.15D-06 at cycle 276 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.15D-06 + ErrMax= 5.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-09 BMatP= 4.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.196D+00 0.211D+00-0.359D-01 0.595D-01-0.809D-02-0.160D+00 + Coeff-Com: 0.147D+00-0.313D-01 0.123D+00-0.542D-01 0.234D+00-0.294D+00 + Coeff-Com: 0.364D-01-0.379D+00 0.234D+00 0.381D+00-0.926D-01-0.187D+00 + Coeff-Com: 0.188D+01-0.872D+00 + Coeff: -0.196D+00 0.211D+00-0.359D-01 0.595D-01-0.809D-02-0.160D+00 + Coeff: 0.147D+00-0.313D-01 0.123D+00-0.542D-01 0.234D+00-0.294D+00 + Coeff: 0.364D-01-0.379D+00 0.234D+00 0.381D+00-0.926D-01-0.187D+00 + Coeff: 0.188D+01-0.872D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.18D-07 MaxDP=1.75D-05 DE=-7.07D-09 OVMax= 3.00D-05 + + Cycle 277 Pass 1 IDiag 3: + E= 89.1509512339990 Delta-E= 0.000000007971 Rises=F Damp=F + DIIS: error= 5.15D-06 at cycle 277 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.15D-06 + ErrMax= 5.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-09 BMatP= 5.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.446D+00-0.477D+00 0.584D-02 0.448D-01 0.435D-02-0.822D-01 + Coeff-Com: 0.276D-01 0.337D-02 0.155D+00-0.514D-01-0.759D-02-0.549D-01 + Coeff-Com: 0.152D+00-0.494D+00 0.230D+00 0.392D+00-0.123D+00-0.181D+00 + Coeff-Com: -0.831D+00 0.184D+01 + Coeff: 0.446D+00-0.477D+00 0.584D-02 0.448D-01 0.435D-02-0.822D-01 + Coeff: 0.276D-01 0.337D-02 0.155D+00-0.514D-01-0.759D-02-0.549D-01 + Coeff: 0.152D+00-0.494D+00 0.230D+00 0.392D+00-0.123D+00-0.181D+00 + Coeff: -0.831D+00 0.184D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.24D-07 MaxDP=1.09D-05 DE= 7.97D-09 OVMax= 1.53D-05 + + Cycle 278 Pass 1 IDiag 3: + E= 89.1509512316106 Delta-E= -0.000000002388 Rises=F Damp=F + DIIS: error= 5.19D-06 at cycle 278 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.15D-06 + ErrMax= 5.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-09 BMatP= 4.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.293D+00-0.309D+00 0.493D-03 0.157D-01 0.231D-01-0.103D+00 + Coeff-Com: 0.637D-01-0.743D-02 0.139D+00-0.591D-01-0.155D-01-0.104D-01 + Coeff-Com: 0.882D-01-0.429D+00 0.214D+00 0.373D+00-0.117D+00-0.171D+00 + Coeff-Com: 0.877D+00 0.133D+00 + Coeff: 0.293D+00-0.309D+00 0.493D-03 0.157D-01 0.231D-01-0.103D+00 + Coeff: 0.637D-01-0.743D-02 0.139D+00-0.591D-01-0.155D-01-0.104D-01 + Coeff: 0.882D-01-0.429D+00 0.214D+00 0.373D+00-0.117D+00-0.171D+00 + Coeff: 0.877D+00 0.133D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.75D-07 MaxDP=1.70D-05 DE=-2.39D-09 OVMax= 2.45D-05 + + Cycle 279 Pass 1 IDiag 3: + E= 89.1509512242783 Delta-E= -0.000000007332 Rises=F Damp=F + DIIS: error= 5.19D-06 at cycle 279 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.19D-06 + ErrMax= 5.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-09 BMatP= 4.99D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.107D+00-0.110D+00-0.309D-01 0.828D-01-0.186D-01-0.127D+00 + Coeff-Com: 0.113D+00-0.258D-01 0.783D-01-0.161D-01 0.231D+00-0.237D+00 + Coeff-Com: 0.995D-01-0.525D+00 0.243D+00 0.409D+00-0.838D-01-0.196D+00 + Coeff-Com: 0.302D+01-0.201D+01 + Coeff: 0.107D+00-0.110D+00-0.309D-01 0.828D-01-0.186D-01-0.127D+00 + Coeff: 0.113D+00-0.258D-01 0.783D-01-0.161D-01 0.231D+00-0.237D+00 + Coeff: 0.995D-01-0.525D+00 0.243D+00 0.409D+00-0.838D-01-0.196D+00 + Coeff: 0.302D+01-0.201D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.16D-07 MaxDP=3.33D-05 DE=-7.33D-09 OVMax= 4.55D-05 + + Cycle 280 Pass 1 IDiag 3: + E= 89.1509512371022 Delta-E= 0.000000012824 Rises=F Damp=F + DIIS: error= 5.16D-06 at cycle 280 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.16D-06 + ErrMax= 5.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-09 BMatP= 5.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.447D+00-0.475D+00-0.603D-03 0.481D-01 0.149D-02-0.800D-01 + Coeff-Com: 0.379D-01 0.763D-02 0.106D+00-0.351D-01 0.827D-01-0.135D+00 + Coeff-Com: 0.110D+00-0.441D+00 0.161D+00 0.459D+00-0.896D-01-0.214D+00 + Coeff-Com: -0.570D+00 0.158D+01 + Coeff: 0.447D+00-0.475D+00-0.603D-03 0.481D-01 0.149D-02-0.800D-01 + Coeff: 0.379D-01 0.763D-02 0.106D+00-0.351D-01 0.827D-01-0.135D+00 + Coeff: 0.110D+00-0.441D+00 0.161D+00 0.459D+00-0.896D-01-0.214D+00 + Coeff: -0.570D+00 0.158D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.96D-07 MaxDP=1.75D-05 DE= 1.28D-08 OVMax= 2.81D-05 + + Cycle 281 Pass 1 IDiag 3: + E= 89.1509512357889 Delta-E= -0.000000001313 Rises=F Damp=F + DIIS: error= 5.17D-06 at cycle 281 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.16D-06 + ErrMax= 5.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-09 BMatP= 4.97D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.288D+00-0.303D+00-0.293D-02 0.251D-01 0.166D-01-0.104D+00 + Coeff-Com: 0.686D-01-0.239D-02 0.116D+00-0.580D-01 0.480D-01-0.103D+00 + Coeff-Com: 0.980D-01-0.405D+00 0.168D+00 0.430D+00-0.873D-01-0.202D+00 + Coeff-Com: 0.106D+01-0.551D-01 + Coeff: 0.288D+00-0.303D+00-0.293D-02 0.251D-01 0.166D-01-0.104D+00 + Coeff: 0.686D-01-0.239D-02 0.116D+00-0.580D-01 0.480D-01-0.103D+00 + Coeff: 0.980D-01-0.405D+00 0.168D+00 0.430D+00-0.873D-01-0.202D+00 + Coeff: 0.106D+01-0.551D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.91D-07 MaxDP=1.86D-05 DE=-1.31D-09 OVMax= 2.60D-05 + + Cycle 282 Pass 1 IDiag 3: + E= 89.1509512286893 Delta-E= -0.000000007100 Rises=F Damp=F + DIIS: error= 5.19D-06 at cycle 282 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.17D-06 + ErrMax= 5.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-09 BMatP= 4.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.235D+00-0.239D+00-0.270D-01 0.479D-01 0.216D-01-0.986D-01 + Coeff-Com: 0.576D-01-0.611D-02 0.617D-01-0.128D-01 0.758D-01-0.189D-01 + Coeff-Com: 0.141D+00-0.584D+00 0.244D+00 0.370D+00-0.660D-01-0.212D+00 + Coeff-Com: 0.250D+01-0.149D+01 + Coeff: 0.235D+00-0.239D+00-0.270D-01 0.479D-01 0.216D-01-0.986D-01 + Coeff: 0.576D-01-0.611D-02 0.617D-01-0.128D-01 0.758D-01-0.189D-01 + Coeff: 0.141D+00-0.584D+00 0.244D+00 0.370D+00-0.660D-01-0.212D+00 + Coeff: 0.250D+01-0.149D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.68D-07 MaxDP=2.48D-05 DE=-7.10D-09 OVMax= 4.34D-05 + + Cycle 283 Pass 1 IDiag 3: + E= 89.1509512366711 Delta-E= 0.000000007982 Rises=F Damp=F + DIIS: error= 5.15D-06 at cycle 283 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.15D-06 + ErrMax= 5.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-09 BMatP= 5.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.335D+00-0.348D+00-0.299D-02 0.136D-01 0.365D-01-0.962D-01 + Coeff-Com: 0.508D-01-0.197D-02 0.959D-01-0.606D-01-0.837D-01 0.117D+00 + Coeff-Com: 0.536D-01-0.386D+00 0.153D+00 0.396D+00-0.606D-01-0.221D+00 + Coeff-Com: -0.386D+00 0.140D+01 + Coeff: 0.335D+00-0.348D+00-0.299D-02 0.136D-01 0.365D-01-0.962D-01 + Coeff: 0.508D-01-0.197D-02 0.959D-01-0.606D-01-0.837D-01 0.117D+00 + Coeff: 0.536D-01-0.386D+00 0.153D+00 0.396D+00-0.606D-01-0.221D+00 + Coeff: -0.386D+00 0.140D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.76D-07 MaxDP=2.19D-05 DE= 7.98D-09 OVMax= 3.32D-05 + + Cycle 284 Pass 1 IDiag 3: + E= 89.1509512300154 Delta-E= -0.000000006656 Rises=F Damp=F + DIIS: error= 5.16D-06 at cycle 284 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.15D-06 + ErrMax= 5.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-09 BMatP= 4.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.413D+00-0.443D+00 0.197D-02 0.540D-01-0.698D-02-0.706D-01 + Coeff-Com: 0.248D-01 0.682D-02 0.117D+00-0.336D-01 0.454D-01-0.989D-01 + Coeff-Com: 0.108D-01-0.293D+00 0.115D+00 0.442D+00-0.888D-01-0.205D+00 + Coeff-Com: 0.316D+01-0.215D+01 + Coeff: 0.413D+00-0.443D+00 0.197D-02 0.540D-01-0.698D-02-0.706D-01 + Coeff: 0.248D-01 0.682D-02 0.117D+00-0.336D-01 0.454D-01-0.989D-01 + Coeff: 0.108D-01-0.293D+00 0.115D+00 0.442D+00-0.888D-01-0.205D+00 + Coeff: 0.316D+01-0.215D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.91D-07 MaxDP=5.34D-05 DE=-6.66D-09 OVMax= 8.20D-05 + + Cycle 285 Pass 1 IDiag 3: + E= 89.1509512420480 Delta-E= 0.000000012033 Rises=F Damp=F + DIIS: error= 5.15D-06 at cycle 285 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.15D-06 + ErrMax= 5.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-09 BMatP= 5.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.189D+00-0.195D+00-0.217D-01 0.528D-01 0.115D-01-0.108D+00 + Coeff-Com: 0.740D-01-0.504D-02 0.469D-01 0.190D-01 0.225D+00-0.154D+00 + Coeff-Com: 0.449D-01-0.486D+00 0.176D+00 0.388D+00-0.942D-01-0.173D+00 + Coeff-Com: -0.927D+00 0.194D+01 + Coeff: 0.189D+00-0.195D+00-0.217D-01 0.528D-01 0.115D-01-0.108D+00 + Coeff: 0.740D-01-0.504D-02 0.469D-01 0.190D-01 0.225D+00-0.154D+00 + Coeff: 0.449D-01-0.486D+00 0.176D+00 0.388D+00-0.942D-01-0.173D+00 + Coeff: -0.927D+00 0.194D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.02D-07 MaxDP=3.40D-05 DE= 1.20D-08 OVMax= 5.59D-05 + + Cycle 286 Pass 1 IDiag 3: + E= 89.1509512441598 Delta-E= 0.000000002112 Rises=F Damp=F + DIIS: error= 5.12D-06 at cycle 286 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.12D-06 + ErrMax= 5.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-09 BMatP= 4.94D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.224D+00-0.232D+00-0.566D-02 0.116D-01 0.407D-01-0.116D+00 + Coeff-Com: 0.656D-01-0.426D-02 0.107D+00-0.435D-01 0.543D-01 0.508D-01 + Coeff-Com: -0.260D-01-0.427D+00 0.181D+00 0.392D+00-0.110D+00-0.172D+00 + Coeff-Com: -0.671D-01 0.108D+01 + Coeff: 0.224D+00-0.232D+00-0.566D-02 0.116D-01 0.407D-01-0.116D+00 + Coeff: 0.656D-01-0.426D-02 0.107D+00-0.435D-01 0.543D-01 0.508D-01 + Coeff: -0.260D-01-0.427D+00 0.181D+00 0.392D+00-0.110D+00-0.172D+00 + Coeff: -0.671D-01 0.108D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.42D-07 MaxDP=1.90D-05 DE= 2.11D-09 OVMax= 3.34D-05 + + Cycle 287 Pass 1 IDiag 3: + E= 89.1509512352795 Delta-E= -0.000000008880 Rises=F Damp=F + DIIS: error= 5.12D-06 at cycle 287 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.12D-06 + ErrMax= 5.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-09 BMatP= 4.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.340D+00-0.363D+00-0.356D-02 0.512D-01 0.180D-01-0.879D-01 + Coeff-Com: 0.176D-01 0.142D-01 0.851D-01-0.512D-02 0.250D+00-0.531D-01 + Coeff-Com: -0.890D-01-0.517D+00 0.181D+00 0.451D+00-0.104D+00-0.196D+00 + Coeff-Com: 0.227D+01-0.126D+01 + Coeff: 0.340D+00-0.363D+00-0.356D-02 0.512D-01 0.180D-01-0.879D-01 + Coeff: 0.176D-01 0.142D-01 0.851D-01-0.512D-02 0.250D+00-0.531D-01 + Coeff: -0.890D-01-0.517D+00 0.181D+00 0.451D+00-0.104D+00-0.196D+00 + Coeff: 0.227D+01-0.126D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.51D-07 MaxDP=2.97D-05 DE=-8.88D-09 OVMax= 3.81D-05 + + Cycle 288 Pass 1 IDiag 3: + E= 89.1509512478506 Delta-E= 0.000000012571 Rises=F Damp=F + DIIS: error= 5.12D-06 at cycle 288 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.12D-06 + ErrMax= 5.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-09 BMatP= 4.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.213D+00-0.223D+00-0.253D-01 0.653D-01 0.122D-01-0.991D-01 + Coeff-Com: 0.452D-01-0.393D-02 0.829D-01-0.279D-02 0.612D-01-0.465D-01 + Coeff-Com: 0.137D+00-0.535D+00 0.200D+00 0.400D+00-0.119D+00-0.172D+00 + Coeff-Com: -0.752D+00 0.176D+01 + Coeff: 0.213D+00-0.223D+00-0.253D-01 0.653D-01 0.122D-01-0.991D-01 + Coeff: 0.452D-01-0.393D-02 0.829D-01-0.279D-02 0.612D-01-0.465D-01 + Coeff: 0.137D+00-0.535D+00 0.200D+00 0.400D+00-0.119D+00-0.172D+00 + Coeff: -0.752D+00 0.176D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.87D-08 MaxDP=6.33D-06 DE= 1.26D-08 OVMax= 9.55D-06 + + Cycle 289 Pass 1 IDiag 3: + E= 89.1509512475641 Delta-E= -0.000000000286 Rises=F Damp=F + DIIS: error= 5.12D-06 at cycle 289 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.12D-06 + ErrMax= 5.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-09 BMatP= 4.91D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.657D-01-0.626D-01-0.208D-02-0.969D-02 0.263D-01-0.128D+00 + Coeff-Com: 0.113D+00-0.164D-01 0.135D+00-0.108D+00 0.303D-01-0.157D+00 + Coeff-Com: 0.115D+00-0.359D+00 0.187D+00 0.431D+00-0.627D-01-0.207D+00 + Coeff-Com: -0.424D+00 0.143D+01 + Coeff: 0.657D-01-0.626D-01-0.208D-02-0.969D-02 0.263D-01-0.128D+00 + Coeff: 0.113D+00-0.164D-01 0.135D+00-0.108D+00 0.303D-01-0.157D+00 + Coeff: 0.115D+00-0.359D+00 0.187D+00 0.431D+00-0.627D-01-0.207D+00 + Coeff: -0.424D+00 0.143D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.82D-07 MaxDP=2.34D-05 DE=-2.86D-10 OVMax= 4.16D-05 + + Cycle 290 Pass 1 IDiag 3: + E= 89.1509512411003 Delta-E= -0.000000006464 Rises=F Damp=F + DIIS: error= 5.12D-06 at cycle 290 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.12D-06 + ErrMax= 5.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-09 BMatP= 4.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.189D+00 0.201D+00-0.118D-01 0.145D-01-0.122D-01-0.132D+00 + Coeff-Com: 0.129D+00-0.134D-01 0.187D+00-0.142D+00 0.839D-02-0.439D+00 + Coeff-Com: 0.316D+00-0.340D+00 0.211D+00 0.458D+00-0.525D-01-0.203D+00 + Coeff-Com: 0.240D+01-0.139D+01 + Coeff: -0.189D+00 0.201D+00-0.118D-01 0.145D-01-0.122D-01-0.132D+00 + Coeff: 0.129D+00-0.134D-01 0.187D+00-0.142D+00 0.839D-02-0.439D+00 + Coeff: 0.316D+00-0.340D+00 0.211D+00 0.458D+00-0.525D-01-0.203D+00 + Coeff: 0.240D+01-0.139D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.96D-07 MaxDP=2.67D-05 DE=-6.46D-09 OVMax= 3.95D-05 + + Cycle 291 Pass 1 IDiag 3: + E= 89.1509512543180 Delta-E= 0.000000013218 Rises=F Damp=F + DIIS: error= 5.08D-06 at cycle 291 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.08D-06 + ErrMax= 5.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-09 BMatP= 4.96D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.317D+00-0.343D+00-0.479D-02 0.695D-01 0.609D-02-0.127D+00 + Coeff-Com: 0.701D-01-0.159D-01 0.137D+00-0.435D-01 0.731D-01-0.913D-01 + Coeff-Com: 0.220D+00-0.631D+00 0.207D+00 0.458D+00-0.123D+00-0.190D+00 + Coeff-Com: -0.672D+00 0.168D+01 + Coeff: 0.317D+00-0.343D+00-0.479D-02 0.695D-01 0.609D-02-0.127D+00 + Coeff: 0.701D-01-0.159D-01 0.137D+00-0.435D-01 0.731D-01-0.913D-01 + Coeff: 0.220D+00-0.631D+00 0.207D+00 0.458D+00-0.123D+00-0.190D+00 + Coeff: -0.672D+00 0.168D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.02D-08 MaxDP=2.59D-06 DE= 1.32D-08 OVMax= 5.51D-06 + + Cycle 292 Pass 1 IDiag 3: + E= 89.1509512544808 Delta-E= 0.000000000163 Rises=F Damp=F + DIIS: error= 5.11D-06 at cycle 292 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.08D-06 + ErrMax= 5.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-09 BMatP= 4.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.364D-01-0.292D-01-0.144D-01 0.765D-02 0.298D-01-0.134D+00 + Coeff-Com: 0.112D+00-0.202D-01 0.104D+00-0.730D-01 0.671D-01-0.823D-01 + Coeff-Com: 0.562D-01-0.369D+00 0.172D+00 0.407D+00-0.708D-01-0.209D+00 + Coeff-Com: 0.227D-01 0.986D+00 + Coeff: 0.364D-01-0.292D-01-0.144D-01 0.765D-02 0.298D-01-0.134D+00 + Coeff: 0.112D+00-0.202D-01 0.104D+00-0.730D-01 0.671D-01-0.823D-01 + Coeff: 0.562D-01-0.369D+00 0.172D+00 0.407D+00-0.708D-01-0.209D+00 + Coeff: 0.227D-01 0.986D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.44D-07 MaxDP=1.86D-05 DE= 1.63D-10 OVMax= 3.30D-05 + + Cycle 293 Pass 1 IDiag 3: + E= 89.1509512462080 Delta-E= -0.000000008273 Rises=F Damp=F + DIIS: error= 5.09D-06 at cycle 293 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.09D-06 + ErrMax= 5.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-09 BMatP= 4.87D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.193D+00 0.211D+00-0.352D-01 0.519D-01-0.678D-02-0.137D+00 + Coeff-Com: 0.127D+00-0.253D-01 0.908D-01-0.548D-01 0.198D+00-0.302D+00 + Coeff-Com: 0.126D+00-0.406D+00 0.198D+00 0.431D+00-0.622D-01-0.219D+00 + Coeff-Com: 0.234D+01-0.133D+01 + Coeff: -0.193D+00 0.211D+00-0.352D-01 0.519D-01-0.678D-02-0.137D+00 + Coeff: 0.127D+00-0.253D-01 0.908D-01-0.548D-01 0.198D+00-0.302D+00 + Coeff: 0.126D+00-0.406D+00 0.198D+00 0.431D+00-0.622D-01-0.219D+00 + Coeff: 0.234D+01-0.133D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.57D-07 MaxDP=2.72D-05 DE=-8.27D-09 OVMax= 3.84D-05 + + Cycle 294 Pass 1 IDiag 3: + E= 89.1509512587372 Delta-E= 0.000000012529 Rises=F Damp=F + DIIS: error= 5.07D-06 at cycle 294 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.07D-06 + ErrMax= 5.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-09 BMatP= 4.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.443D+00-0.475D+00 0.362D-02 0.503D-01-0.111D-03-0.518D-01 + Coeff-Com: -0.165D-01 0.243D-01 0.125D+00-0.421D-01 0.113D+00-0.216D+00 + Coeff-Com: 0.183D+00-0.488D+00 0.172D+00 0.479D+00-0.901D-01-0.225D+00 + Coeff-Com: -0.818D+00 0.183D+01 + Coeff: 0.443D+00-0.475D+00 0.362D-02 0.503D-01-0.111D-03-0.518D-01 + Coeff: -0.165D-01 0.243D-01 0.125D+00-0.421D-01 0.113D+00-0.216D+00 + Coeff: 0.183D+00-0.488D+00 0.172D+00 0.479D+00-0.901D-01-0.225D+00 + Coeff: -0.818D+00 0.183D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.30D-07 MaxDP=1.22D-05 DE= 1.25D-08 OVMax= 1.10D-05 + + Cycle 295 Pass 1 IDiag 3: + E= 89.1509512615175 Delta-E= 0.000000002780 Rises=F Damp=F + DIIS: error= 5.09D-06 at cycle 295 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.07D-06 + ErrMax= 5.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-09 BMatP= 4.85D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.185D-01-0.298D-02-0.231D-01-0.946D-03 0.470D-01-0.148D+00 + Coeff-Com: 0.126D+00-0.284D-01 0.912D-01-0.628D-01-0.745D-02 0.142D+00 + Coeff-Com: -0.348D-01-0.402D+00 0.203D+00 0.341D+00-0.707D-01-0.197D+00 + Coeff-Com: -0.371D+00 0.138D+01 + Coeff: 0.185D-01-0.298D-02-0.231D-01-0.946D-03 0.470D-01-0.148D+00 + Coeff: 0.126D+00-0.284D-01 0.912D-01-0.628D-01-0.745D-02 0.142D+00 + Coeff: -0.348D-01-0.402D+00 0.203D+00 0.341D+00-0.707D-01-0.197D+00 + Coeff: -0.371D+00 0.138D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.34D-07 MaxDP=1.67D-05 DE= 2.78D-09 OVMax= 2.94D-05 + + Cycle 296 Pass 1 IDiag 3: + E= 89.1509512531293 Delta-E= -0.000000008388 Rises=F Damp=F + DIIS: error= 5.07D-06 at cycle 296 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.07D-06 + ErrMax= 5.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-09 BMatP= 4.83D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.487D-01-0.409D-01-0.323D-01 0.487D-01 0.175D-01-0.135D+00 + Coeff-Com: 0.106D+00-0.227D-01 0.727D-01-0.299D-01 0.130D+00-0.163D-01 + Coeff-Com: 0.197D-01-0.480D+00 0.214D+00 0.370D+00-0.663D-01-0.212D+00 + Coeff-Com: 0.193D+01-0.916D+00 + Coeff: 0.487D-01-0.409D-01-0.323D-01 0.487D-01 0.175D-01-0.135D+00 + Coeff: 0.106D+00-0.227D-01 0.727D-01-0.299D-01 0.130D+00-0.163D-01 + Coeff: 0.197D-01-0.480D+00 0.214D+00 0.370D+00-0.663D-01-0.212D+00 + Coeff: 0.193D+01-0.916D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.93D-07 MaxDP=1.51D-05 DE=-8.39D-09 OVMax= 2.52D-05 + + Cycle 297 Pass 1 IDiag 3: + E= 89.1509512606272 Delta-E= 0.000000007498 Rises=F Damp=F + DIIS: error= 5.06D-06 at cycle 297 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.06D-06 + ErrMax= 5.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-09 BMatP= 4.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.228D+00-0.239D+00-0.399D-02 0.262D-01 0.122D-01-0.882D-01 + Coeff-Com: 0.432D-01 0.753D-02 0.125D+00-0.661D-01 0.209D-01-0.248D-01 + Coeff-Com: 0.618D-01-0.409D+00 0.166D+00 0.427D+00-0.793D-01-0.218D+00 + Coeff-Com: -0.144D+01 0.245D+01 + Coeff: 0.228D+00-0.239D+00-0.399D-02 0.262D-01 0.122D-01-0.882D-01 + Coeff: 0.432D-01 0.753D-02 0.125D+00-0.661D-01 0.209D-01-0.248D-01 + Coeff: 0.618D-01-0.409D+00 0.166D+00 0.427D+00-0.793D-01-0.218D+00 + Coeff: -0.144D+01 0.245D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.10D-07 MaxDP=9.91D-06 DE= 7.50D-09 OVMax= 8.62D-06 + + Cycle 298 Pass 1 IDiag 3: + E= 89.1509512636649 Delta-E= 0.000000003038 Rises=F Damp=F + DIIS: error= 5.07D-06 at cycle 298 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.06D-06 + ErrMax= 5.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-09 BMatP= 4.83D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.106D+00-0.977D-01-0.215D-01 0.135D-01 0.493D-01-0.154D+00 + Coeff-Com: 0.118D+00-0.271D-01 0.890D-01-0.601D-01 0.744D-02 0.418D-01 + Coeff-Com: 0.967D-01-0.467D+00 0.211D+00 0.358D+00-0.743D-01-0.197D+00 + Coeff-Com: -0.765D+00 0.177D+01 + Coeff: 0.106D+00-0.977D-01-0.215D-01 0.135D-01 0.493D-01-0.154D+00 + Coeff: 0.118D+00-0.271D-01 0.890D-01-0.601D-01 0.744D-02 0.418D-01 + Coeff: 0.967D-01-0.467D+00 0.211D+00 0.358D+00-0.743D-01-0.197D+00 + Coeff: -0.765D+00 0.177D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.89D-07 MaxDP=1.48D-05 DE= 3.04D-09 OVMax= 2.48D-05 + + Cycle 299 Pass 1 IDiag 3: + E= 89.1509512562452 Delta-E= -0.000000007420 Rises=F Damp=F + DIIS: error= 5.06D-06 at cycle 299 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.06D-06 + ErrMax= 5.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-09 BMatP= 4.83D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.745D-01-0.694D-01-0.293D-01 0.489D-01 0.191D-01-0.142D+00 + Coeff-Com: 0.107D+00-0.219D-01 0.900D-01-0.435D-01 0.970D-01-0.807D-01 + Coeff-Com: 0.134D+00-0.518D+00 0.225D+00 0.380D+00-0.744D-01-0.207D+00 + Coeff-Com: 0.234D+01-0.134D+01 + Coeff: 0.745D-01-0.694D-01-0.293D-01 0.489D-01 0.191D-01-0.142D+00 + Coeff: 0.107D+00-0.219D-01 0.900D-01-0.435D-01 0.970D-01-0.807D-01 + Coeff: 0.134D+00-0.518D+00 0.225D+00 0.380D+00-0.744D-01-0.207D+00 + Coeff: 0.234D+01-0.134D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.23D-07 MaxDP=1.69D-05 DE=-7.42D-09 OVMax= 2.84D-05 + + Cycle 300 Pass 1 IDiag 3: + E= 89.1509512646917 Delta-E= 0.000000008446 Rises=F Damp=F + DIIS: error= 5.06D-06 at cycle 300 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.06D-06 + ErrMax= 5.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-09 BMatP= 4.87D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.189D+00-0.198D+00-0.839D-02 0.362D-01 0.702D-02-0.954D-01 + Coeff-Com: 0.580D-01-0.389D-02 0.115D+00-0.584D-01 0.279D-01-0.959D-01 + Coeff-Com: 0.171D+00-0.475D+00 0.192D+00 0.422D+00-0.789D-01-0.213D+00 + Coeff-Com: -0.134D+01 0.235D+01 + Coeff: 0.189D+00-0.198D+00-0.839D-02 0.362D-01 0.702D-02-0.954D-01 + Coeff: 0.580D-01-0.389D-02 0.115D+00-0.584D-01 0.279D-01-0.959D-01 + Coeff: 0.171D+00-0.475D+00 0.192D+00 0.422D+00-0.789D-01-0.213D+00 + Coeff: -0.134D+01 0.235D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.19D-07 MaxDP=1.11D-05 DE= 8.45D-09 OVMax= 9.59D-06 + + Cycle 301 Pass 1 IDiag 1: + E= 89.1509512682114 Delta-E= 0.000000003520 Rises=F Damp=F + DIIS: error= 5.06D-06 at cycle 301 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.06D-06 + ErrMax= 5.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-09 BMatP= 4.82D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.575D-01 0.830D-01-0.299D-01-0.202D-01 0.428D-01-0.160D+00 + Coeff-Com: 0.161D+00-0.298D-01 0.136D+00-0.103D+00-0.845D-01 0.117D+00 + Coeff-Com: -0.200D-01-0.278D+00 0.205D+00 0.280D+00-0.586D-01-0.190D+00 + Coeff-Com: -0.334D+01 0.435D+01 + Coeff: -0.575D-01 0.830D-01-0.299D-01-0.202D-01 0.428D-01-0.160D+00 + Coeff: 0.161D+00-0.298D-01 0.136D+00-0.103D+00-0.845D-01 0.117D+00 + Coeff: -0.200D-01-0.278D+00 0.205D+00 0.280D+00-0.586D-01-0.190D+00 + Coeff: -0.334D+01 0.435D+01 + RMSDP=2.02D-07 MaxDP=1.26D-05 DE= 3.52D-09 OVMax= 9.59D-06 + + Cycle 302 Pass 1 IDiag 3: + E= 89.1509512699604 Delta-E= 0.000000001749 Rises=F Damp=F + DIIS: error= 5.02D-06 at cycle 302 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.02D-06 + ErrMax= 5.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-09 BMatP= 4.80D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.371D+00-0.396D+00 0.334D-01-0.285D-01 0.278D-01-0.679D-01 + Coeff-Com: 0.383D-01 0.371D-02 0.140D+00-0.128D+00 0.214D-01-0.218D+00 + Coeff-Com: 0.193D+00-0.427D+00 0.126D+00 0.558D+00-0.615D-01-0.190D+00 + Coeff-Com: -0.201D+01 0.301D+01 + Coeff: 0.371D+00-0.396D+00 0.334D-01-0.285D-01 0.278D-01-0.679D-01 + Coeff: 0.383D-01 0.371D-02 0.140D+00-0.128D+00 0.214D-01-0.218D+00 + Coeff: 0.193D+00-0.427D+00 0.126D+00 0.558D+00-0.615D-01-0.190D+00 + Coeff: -0.201D+01 0.301D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.76D-07 MaxDP=3.76D-05 DE= 1.75D-09 OVMax= 6.01D-05 + + Cycle 303 Pass 1 IDiag 3: + E= 89.1509512667426 Delta-E= -0.000000003218 Rises=F Damp=F + DIIS: error= 5.01D-06 at cycle 303 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.01D-06 + ErrMax= 5.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-09 BMatP= 4.76D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.226D+00-0.232D+00 0.360D-02-0.157D-01 0.421D-01-0.106D+00 + Coeff-Com: 0.745D-01-0.915D-02 0.120D+00-0.918D-01-0.346D-01 0.128D-02 + Coeff-Com: 0.975D-01-0.403D+00 0.164D+00 0.429D+00-0.721D-01-0.202D+00 + Coeff-Com: 0.954D+00 0.558D-01 + Coeff: 0.226D+00-0.232D+00 0.360D-02-0.157D-01 0.421D-01-0.106D+00 + Coeff: 0.745D-01-0.915D-02 0.120D+00-0.918D-01-0.346D-01 0.128D-02 + Coeff: 0.975D-01-0.403D+00 0.164D+00 0.429D+00-0.721D-01-0.202D+00 + Coeff: 0.954D+00 0.558D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.24D-07 MaxDP=2.94D-05 DE=-3.22D-09 OVMax= 3.21D-05 + + Cycle 304 Pass 1 IDiag 3: + E= 89.1509512625535 Delta-E= -0.000000004189 Rises=F Damp=F + DIIS: error= 5.03D-06 at cycle 304 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.01D-06 + ErrMax= 5.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-09 BMatP= 4.81D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.445D+00-0.452D+00-0.122D-01-0.288D-02 0.101D+00-0.941D-01 + Coeff-Com: 0.208D-01-0.259D-01-0.265D-01 0.591D-01 0.262D-01 0.347D+00 + Coeff-Com: -0.320D-01-0.538D+00 0.120D+00 0.351D+00-0.119D+00-0.176D+00 + Coeff-Com: 0.120D+01-0.191D+00 + Coeff: 0.445D+00-0.452D+00-0.122D-01-0.288D-02 0.101D+00-0.941D-01 + Coeff: 0.208D-01-0.259D-01-0.265D-01 0.591D-01 0.262D-01 0.347D+00 + Coeff: -0.320D-01-0.538D+00 0.120D+00 0.351D+00-0.119D+00-0.176D+00 + Coeff: 0.120D+01-0.191D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.95D-07 MaxDP=2.96D-05 DE=-4.19D-09 OVMax= 4.94D-05 + + Cycle 305 Pass 1 IDiag 3: + E= 89.1509512531502 Delta-E= -0.000000009403 Rises=F Damp=F + DIIS: error= 5.03D-06 at cycle 305 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.03D-06 + ErrMax= 5.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-09 BMatP= 4.82D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.688D-01-0.596D-01-0.732D-02-0.213D-01 0.593D-01-0.144D+00 + Coeff-Com: 0.113D+00-0.205D-01 0.121D+00-0.115D+00-0.173D+00 0.107D+00 + Coeff-Com: 0.159D+00-0.349D+00 0.166D+00 0.344D+00-0.827D-01-0.171D+00 + Coeff-Com: 0.896D+00 0.110D+00 + Coeff: 0.688D-01-0.596D-01-0.732D-02-0.213D-01 0.593D-01-0.144D+00 + Coeff: 0.113D+00-0.205D-01 0.121D+00-0.115D+00-0.173D+00 0.107D+00 + Coeff: 0.159D+00-0.349D+00 0.166D+00 0.344D+00-0.827D-01-0.171D+00 + Coeff: 0.896D+00 0.110D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.58D-07 MaxDP=1.72D-05 DE=-9.40D-09 OVMax= 2.20D-05 + + Cycle 306 Pass 1 IDiag 3: + E= 89.1509512497887 Delta-E= -0.000000003361 Rises=F Damp=F + DIIS: error= 5.05D-06 at cycle 306 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.03D-06 + ErrMax= 5.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-09 BMatP= 4.84D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.243D+00-0.239D+00 0.965D-02-0.625D-01 0.103D+00-0.127D+00 + Coeff-Com: 0.797D-01-0.166D-01 0.503D-01-0.692D-01-0.493D-01 0.210D+00 + Coeff-Com: -0.796D-01-0.268D+00 0.124D+00 0.314D+00-0.680D-01-0.160D+00 + Coeff-Com: 0.151D+01-0.507D+00 + Coeff: 0.243D+00-0.239D+00 0.965D-02-0.625D-01 0.103D+00-0.127D+00 + Coeff: 0.797D-01-0.166D-01 0.503D-01-0.692D-01-0.493D-01 0.210D+00 + Coeff: -0.796D-01-0.268D+00 0.124D+00 0.314D+00-0.680D-01-0.160D+00 + Coeff: 0.151D+01-0.507D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.72D-07 MaxDP=2.82D-05 DE=-3.36D-09 OVMax= 5.02D-05 + + Cycle 307 Pass 1 IDiag 3: + E= 89.1509512421389 Delta-E= -0.000000007650 Rises=F Damp=F + DIIS: error= 5.03D-06 at cycle 307 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.03D-06 + ErrMax= 5.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-09 BMatP= 4.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.146D+00-0.141D+00 0.941D-03-0.310D-01 0.642D-01-0.130D+00 + Coeff-Com: 0.957D-01-0.125D-01 0.979D-01-0.105D+00-0.638D-01 0.117D+00 + Coeff-Com: 0.365D-01-0.360D+00 0.171D+00 0.351D+00-0.529D-01-0.188D+00 + Coeff-Com: 0.953D+00 0.523D-01 + Coeff: 0.146D+00-0.141D+00 0.941D-03-0.310D-01 0.642D-01-0.130D+00 + Coeff: 0.957D-01-0.125D-01 0.979D-01-0.105D+00-0.638D-01 0.117D+00 + Coeff: 0.365D-01-0.360D+00 0.171D+00 0.351D+00-0.529D-01-0.188D+00 + Coeff: 0.953D+00 0.523D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.97D-07 MaxDP=1.81D-05 DE=-7.65D-09 OVMax= 2.85D-05 + + Cycle 308 Pass 1 IDiag 3: + E= 89.1509512379062 Delta-E= -0.000000004233 Rises=F Damp=F + DIIS: error= 5.07D-06 at cycle 308 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.03D-06 + ErrMax= 5.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-09 BMatP= 4.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.153D+00-0.140D+00 0.360D-02-0.839D-01 0.104D+00-0.116D+00 + Coeff-Com: 0.929D-01-0.284D-01 0.520D-01-0.712D-01-0.171D-01 0.196D+00 + Coeff-Com: -0.969D-01-0.319D+00 0.166D+00 0.328D+00-0.612D-01-0.166D+00 + Coeff-Com: 0.195D+01-0.944D+00 + Coeff: 0.153D+00-0.140D+00 0.360D-02-0.839D-01 0.104D+00-0.116D+00 + Coeff: 0.929D-01-0.284D-01 0.520D-01-0.712D-01-0.171D-01 0.196D+00 + Coeff: -0.969D-01-0.319D+00 0.166D+00 0.328D+00-0.612D-01-0.166D+00 + Coeff: 0.195D+01-0.944D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.88D-07 MaxDP=3.71D-05 DE=-4.23D-09 OVMax= 7.05D-05 + + Cycle 309 Pass 1 IDiag 3: + E= 89.1509512334387 Delta-E= -0.000000004467 Rises=F Damp=F + DIIS: error= 5.03D-06 at cycle 309 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.03D-06 + ErrMax= 5.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-09 BMatP= 4.95D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.189D+00-0.184D+00-0.164D-02-0.439D-01 0.799D-01-0.111D+00 + Coeff-Com: 0.770D-01-0.213D-01 0.723D-01-0.827D-01-0.828D-01 0.163D+00 + Coeff-Com: 0.495D-01-0.387D+00 0.159D+00 0.356D+00-0.590D-01-0.179D+00 + Coeff-Com: 0.376D+00 0.630D+00 + Coeff: 0.189D+00-0.184D+00-0.164D-02-0.439D-01 0.799D-01-0.111D+00 + Coeff: 0.770D-01-0.213D-01 0.723D-01-0.827D-01-0.828D-01 0.163D+00 + Coeff: 0.495D-01-0.387D+00 0.159D+00 0.356D+00-0.590D-01-0.179D+00 + Coeff: 0.376D+00 0.630D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.62D-07 MaxDP=3.35D-05 DE=-4.47D-09 OVMax= 2.93D-05 + + Cycle 310 Pass 1 IDiag 3: + E= 89.1509512229095 Delta-E= -0.000000010529 Rises=F Damp=F + DIIS: error= 5.09D-06 at cycle 310 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.03D-06 + ErrMax= 5.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-09 BMatP= 4.94D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.279D+00-0.270D+00-0.143D-01-0.533D-01 0.931D-01-0.594D-01 + Coeff-Com: 0.423D-01-0.536D-01 0.307D-01-0.177D-01-0.181D+00 0.283D+00 + Coeff-Com: 0.292D-01-0.422D+00 0.185D+00 0.364D+00-0.862D-01-0.152D+00 + Coeff-Com: 0.243D+01-0.143D+01 + Coeff: 0.279D+00-0.270D+00-0.143D-01-0.533D-01 0.931D-01-0.594D-01 + Coeff: 0.423D-01-0.536D-01 0.307D-01-0.177D-01-0.181D+00 0.283D+00 + Coeff: 0.292D-01-0.422D+00 0.185D+00 0.364D+00-0.862D-01-0.152D+00 + Coeff: 0.243D+01-0.143D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.73D-07 MaxDP=3.23D-05 DE=-1.05D-08 OVMax= 4.09D-05 + + Cycle 311 Pass 1 IDiag 3: + E= 89.1509512340153 Delta-E= 0.000000011106 Rises=F Damp=F + DIIS: error= 5.02D-06 at cycle 311 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.02D-06 + ErrMax= 5.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-09 BMatP= 5.03D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.137D+00-0.133D+00 0.517D-02-0.390D-01 0.629D-01-0.372D-01 + Coeff-Com: 0.106D-01-0.384D-01 0.622D-02 0.309D-01-0.324D-01-0.125D+00 + Coeff-Com: 0.258D+00-0.378D+00 0.107D+00 0.350D+00-0.886D-01-0.108D+00 + Coeff-Com: -0.240D+01 0.341D+01 + Coeff: 0.137D+00-0.133D+00 0.517D-02-0.390D-01 0.629D-01-0.372D-01 + Coeff: 0.106D-01-0.384D-01 0.622D-02 0.309D-01-0.324D-01-0.125D+00 + Coeff: 0.258D+00-0.378D+00 0.107D+00 0.350D+00-0.886D-01-0.108D+00 + Coeff: -0.240D+01 0.341D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.14D-06 MaxDP=7.92D-05 DE= 1.11D-08 OVMax= 9.13D-05 + + Cycle 312 Pass 1 IDiag 3: + E= 89.1509512559014 Delta-E= 0.000000021886 Rises=F Damp=F + DIIS: error= 4.85D-06 at cycle 312 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.85D-06 + ErrMax= 4.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-09 BMatP= 4.87D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.548D+00-0.564D+00 0.500D-02-0.427D-01 0.123D+00-0.222D-01 + Coeff-Com: -0.610D-01-0.401D-01-0.417D-01 0.118D+00 0.863D-01 0.679D-01 + Coeff-Com: 0.344D+00-0.814D+00 0.195D+00 0.363D+00-0.166D+00-0.106D+00 + Coeff-Com: -0.349D+00 0.136D+01 + Coeff: 0.548D+00-0.564D+00 0.500D-02-0.427D-01 0.123D+00-0.222D-01 + Coeff: -0.610D-01-0.401D-01-0.417D-01 0.118D+00 0.863D-01 0.679D-01 + Coeff: 0.344D+00-0.814D+00 0.195D+00 0.363D+00-0.166D+00-0.106D+00 + Coeff: -0.349D+00 0.136D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.50D-07 MaxDP=3.81D-05 DE= 2.19D-08 OVMax= 4.39D-05 + + Cycle 313 Pass 1 IDiag 3: + E= 89.1509512506018 Delta-E= -0.000000005300 Rises=F Damp=F + DIIS: error= 4.90D-06 at cycle 313 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.85D-06 + ErrMax= 4.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-09 BMatP= 4.72D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.167D+00-0.165D+00 0.454D-02-0.408D-01 0.742D-01-0.788D-01 + Coeff-Com: 0.429D-01-0.197D-01 0.229D-01-0.107D-01 0.636D-01 0.350D-01 + Coeff-Com: 0.780D-01-0.426D+00 0.149D+00 0.331D+00-0.966D-01-0.142D+00 + Coeff-Com: 0.253D+00 0.758D+00 + Coeff: 0.167D+00-0.165D+00 0.454D-02-0.408D-01 0.742D-01-0.788D-01 + Coeff: 0.429D-01-0.197D-01 0.229D-01-0.107D-01 0.636D-01 0.350D-01 + Coeff: 0.780D-01-0.426D+00 0.149D+00 0.331D+00-0.966D-01-0.142D+00 + Coeff: 0.253D+00 0.758D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.58D-07 MaxDP=2.01D-05 DE=-5.30D-09 OVMax= 3.58D-05 + + Cycle 314 Pass 1 IDiag 3: + E= 89.1509512445418 Delta-E= -0.000000006060 Rises=F Damp=F + DIIS: error= 4.90D-06 at cycle 314 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.90D-06 + ErrMax= 4.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-09 BMatP= 4.68D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.629D-02 0.179D-01-0.476D-02-0.116D-01 0.363D-01-0.809D-01 + Coeff-Com: 0.774D-01-0.221D-01-0.337D-01 0.651D-02 0.261D+00-0.929D-01 + Coeff-Com: -0.392D-01-0.374D+00 0.110D+00 0.372D+00-0.665D-01-0.164D+00 + Coeff-Com: 0.259D+01-0.158D+01 + Coeff: -0.629D-02 0.179D-01-0.476D-02-0.116D-01 0.363D-01-0.809D-01 + Coeff: 0.774D-01-0.221D-01-0.337D-01 0.651D-02 0.261D+00-0.929D-01 + Coeff: -0.392D-01-0.374D+00 0.110D+00 0.372D+00-0.665D-01-0.164D+00 + Coeff: 0.259D+01-0.158D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.33D-07 MaxDP=3.58D-05 DE=-6.06D-09 OVMax= 3.16D-05 + + Cycle 315 Pass 1 IDiag 3: + E= 89.1509512578086 Delta-E= 0.000000013267 Rises=F Damp=F + DIIS: error= 4.87D-06 at cycle 315 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.87D-06 + ErrMax= 4.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-09 BMatP= 4.76D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.466D+00-0.513D+00 0.358D-01 0.107D-01 0.830D-03-0.110D-02 + Coeff-Com: -0.534D-01 0.357D-02 0.202D+00-0.898D-01-0.241D+00-0.435D-01 + Coeff-Com: 0.495D+00-0.615D+00 0.218D+00 0.385D+00-0.165D+00-0.106D+00 + Coeff-Com: -0.160D+01 0.261D+01 + Coeff: 0.466D+00-0.513D+00 0.358D-01 0.107D-01 0.830D-03-0.110D-02 + Coeff: -0.534D-01 0.357D-02 0.202D+00-0.898D-01-0.241D+00-0.435D-01 + Coeff: 0.495D+00-0.615D+00 0.218D+00 0.385D+00-0.165D+00-0.106D+00 + Coeff: -0.160D+01 0.261D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.70D-07 MaxDP=5.09D-05 DE= 1.33D-08 OVMax= 4.61D-05 + + Cycle 316 Pass 1 IDiag 3: + E= 89.1509512727453 Delta-E= 0.000000014937 Rises=F Damp=F + DIIS: error= 4.78D-06 at cycle 316 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.78D-06 + ErrMax= 4.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-09 BMatP= 4.63D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.125D+00 0.151D+00-0.188D-01-0.370D-01 0.897D-01-0.938D-01 + Coeff-Com: 0.515D-01-0.336D-01-0.308D-01 0.637D-01 0.150D+00 0.125D+00 + Coeff-Com: -0.799D-01-0.392D+00 0.210D+00 0.155D+00-0.117D+00-0.749D-01 + Coeff-Com: -0.531D+00 0.154D+01 + Coeff: -0.125D+00 0.151D+00-0.188D-01-0.370D-01 0.897D-01-0.938D-01 + Coeff: 0.515D-01-0.336D-01-0.308D-01 0.637D-01 0.150D+00 0.125D+00 + Coeff: -0.799D-01-0.392D+00 0.210D+00 0.155D+00-0.117D+00-0.749D-01 + Coeff: -0.531D+00 0.154D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.64D-07 MaxDP=1.78D-05 DE= 1.49D-08 OVMax= 2.16D-05 + + Cycle 317 Pass 1 IDiag 3: + E= 89.1509512680595 Delta-E= -0.000000004686 Rises=F Damp=F + DIIS: error= 4.83D-06 at cycle 317 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.78D-06 + ErrMax= 4.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-09 BMatP= 4.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.143D+00-0.145D+00 0.105D-01-0.386D-01 0.597D-01-0.773D-01 + Coeff-Com: 0.403D-01-0.118D-01 0.791D-01-0.404D-01-0.526D-01 0.493D-01 + Coeff-Com: 0.500D-01-0.296D+00 0.167D+00 0.276D+00-0.987D-01-0.123D+00 + Coeff-Com: 0.443D+00 0.566D+00 + Coeff: 0.143D+00-0.145D+00 0.105D-01-0.386D-01 0.597D-01-0.773D-01 + Coeff: 0.403D-01-0.118D-01 0.791D-01-0.404D-01-0.526D-01 0.493D-01 + Coeff: 0.500D-01-0.296D+00 0.167D+00 0.276D+00-0.987D-01-0.123D+00 + Coeff: 0.443D+00 0.566D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.31D-07 MaxDP=1.74D-05 DE=-4.69D-09 OVMax= 3.10D-05 + + Cycle 318 Pass 1 IDiag 3: + E= 89.1509512623425 Delta-E= -0.000000005717 Rises=F Damp=F + DIIS: error= 4.83D-06 at cycle 318 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.83D-06 + ErrMax= 4.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-09 BMatP= 4.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.625D+00-0.676D+00 0.630D-01-0.252D-01-0.130D-01-0.961D-02 + Coeff-Com: -0.133D-01 0.137D-01 0.206D+00-0.135D+00-0.183D+00-0.354D+00 + Coeff-Com: 0.138D+00 0.825D-01 0.273D-01 0.504D+00-0.768D-01-0.190D+00 + Coeff-Com: 0.396D+01-0.294D+01 + Coeff: 0.625D+00-0.676D+00 0.630D-01-0.252D-01-0.130D-01-0.961D-02 + Coeff: -0.133D-01 0.137D-01 0.206D+00-0.135D+00-0.183D+00-0.354D+00 + Coeff: 0.138D+00 0.825D-01 0.273D-01 0.504D+00-0.768D-01-0.190D+00 + Coeff: 0.396D+01-0.294D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.43D-07 MaxDP=7.71D-05 DE=-5.72D-09 OVMax= 6.81D-05 + + Cycle 319 Pass 1 IDiag 3: + E= 89.1509512873918 Delta-E= 0.000000025049 Rises=F Damp=F + DIIS: error= 4.73D-06 at cycle 319 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.73D-06 + ErrMax= 4.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-09 BMatP= 4.62D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.221D+00-0.231D+00-0.246D-01 0.506D-01 0.771D-01-0.932D-01 + Coeff-Com: -0.414D-02-0.372D-01-0.126D-01 0.125D+00 0.283D+00 0.272D-01 + Coeff-Com: 0.199D+00-0.977D+00 0.399D+00 0.230D+00-0.158D+00-0.803D-01 + Coeff-Com: -0.435D+00 0.144D+01 + Coeff: 0.221D+00-0.231D+00-0.246D-01 0.506D-01 0.771D-01-0.932D-01 + Coeff: -0.414D-02-0.372D-01-0.126D-01 0.125D+00 0.283D+00 0.272D-01 + Coeff: 0.199D+00-0.977D+00 0.399D+00 0.230D+00-0.158D+00-0.803D-01 + Coeff: -0.435D+00 0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.93D-07 MaxDP=1.43D-05 DE= 2.50D-08 OVMax= 1.48D-05 + + Cycle 320 Pass 1 IDiag 3: + E= 89.1509512858511 Delta-E= -0.000000001541 Rises=F Damp=F + DIIS: error= 4.74D-06 at cycle 320 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.73D-06 + ErrMax= 4.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-09 BMatP= 4.46D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.734D-01-0.768D-01 0.135D-01-0.250D-01 0.233D-01-0.712D-01 + Coeff-Com: 0.563D-01-0.129D-02 0.995D-01-0.684D-01-0.162D-01-0.780D-01 + Coeff-Com: -0.420D-01-0.112D+00 0.903D-01 0.348D+00-0.667D-01-0.157D+00 + Coeff-Com: -0.812D-01 0.109D+01 + Coeff: 0.734D-01-0.768D-01 0.135D-01-0.250D-01 0.233D-01-0.712D-01 + Coeff: 0.563D-01-0.129D-02 0.995D-01-0.684D-01-0.162D-01-0.780D-01 + Coeff: -0.420D-01-0.112D+00 0.903D-01 0.348D+00-0.667D-01-0.157D+00 + Coeff: -0.812D-01 0.109D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.38D-07 MaxDP=2.65D-05 DE=-1.54D-09 OVMax= 4.82D-05 + + Cycle 321 Pass 1 IDiag 3: + E= 89.1509512814437 Delta-E= -0.000000004407 Rises=F Damp=F + DIIS: error= 4.75D-06 at cycle 321 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.74D-06 + ErrMax= 4.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-09 BMatP= 4.39D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.310D+00 0.319D+00 0.276D-01-0.354D-01-0.199D-01-0.991D-01 + Coeff-Com: 0.121D+00-0.262D-02 0.154D+00-0.152D+00 0.183D+00-0.486D+00 + Coeff-Com: -0.260D+00 0.355D+00-0.358D-01 0.432D+00 0.370D-02-0.212D+00 + Coeff-Com: 0.299D+01-0.197D+01 + Coeff: -0.310D+00 0.319D+00 0.276D-01-0.354D-01-0.199D-01-0.991D-01 + Coeff: 0.121D+00-0.262D-02 0.154D+00-0.152D+00 0.183D+00-0.486D+00 + Coeff: -0.260D+00 0.355D+00-0.358D-01 0.432D+00 0.370D-02-0.212D+00 + Coeff: 0.299D+01-0.197D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.61D-07 MaxDP=6.87D-05 DE=-4.41D-09 OVMax= 6.01D-05 + + Cycle 322 Pass 1 IDiag 3: + E= 89.1509513023029 Delta-E= 0.000000020859 Rises=F Damp=F + DIIS: error= 4.68D-06 at cycle 322 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.68D-06 + ErrMax= 4.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-09 BMatP= 4.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.422D+00-0.449D+00 0.600D-02 0.840D-02 0.510D-01-0.911D-01 + Coeff-Com: 0.201D-01-0.111D-01 0.200D+00-0.660D-01-0.390D+00 0.413D+00 + Coeff-Com: 0.503D+00-0.976D+00 0.343D+00 0.322D+00-0.219D+00-0.944D-01 + Coeff-Com: -0.468D+00 0.148D+01 + Coeff: 0.422D+00-0.449D+00 0.600D-02 0.840D-02 0.510D-01-0.911D-01 + Coeff: 0.201D-01-0.111D-01 0.200D+00-0.660D-01-0.390D+00 0.413D+00 + Coeff: 0.503D+00-0.976D+00 0.343D+00 0.322D+00-0.219D+00-0.944D-01 + Coeff: -0.468D+00 0.148D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.81D-07 MaxDP=1.25D-05 DE= 2.09D-08 OVMax= 1.21D-05 + + Cycle 323 Pass 1 IDiag 3: + E= 89.1509513004921 Delta-E= -0.000000001811 Rises=F Damp=F + DIIS: error= 4.70D-06 at cycle 323 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.68D-06 + ErrMax= 4.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-09 BMatP= 4.36D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.341D-01-0.264D-01-0.422D-02-0.218D-01 0.442D-01-0.852D-01 + Coeff-Com: 0.629D-01-0.117D-01 0.622D-01-0.310D-01-0.302D-01 0.576D-01 + Coeff-Com: 0.254D-01-0.320D+00 0.177D+00 0.287D+00-0.841D-01-0.144D+00 + Coeff-Com: 0.176D+00 0.833D+00 + Coeff: 0.341D-01-0.264D-01-0.422D-02-0.218D-01 0.442D-01-0.852D-01 + Coeff: 0.629D-01-0.117D-01 0.622D-01-0.310D-01-0.302D-01 0.576D-01 + Coeff: 0.254D-01-0.320D+00 0.177D+00 0.287D+00-0.841D-01-0.144D+00 + Coeff: 0.176D+00 0.833D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.75D-07 MaxDP=1.89D-05 DE=-1.81D-09 OVMax= 3.46D-05 + + Cycle 324 Pass 1 IDiag 3: + E= 89.1509512936282 Delta-E= -0.000000006864 Rises=F Damp=F + DIIS: error= 4.70D-06 at cycle 324 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.70D-06 + ErrMax= 4.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-09 BMatP= 4.31D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.446D+00 0.491D+00-0.431D-01 0.176D-01 0.455D-02-0.831D-01 + Coeff-Com: 0.981D-01-0.256D-01-0.680D-01 0.574D-01 0.411D+00-0.413D+00 + Coeff-Com: -0.380D-01-0.230D+00 0.165D+00 0.298D+00-0.345D-01-0.170D+00 + Coeff-Com: 0.290D+01-0.189D+01 + Coeff: -0.446D+00 0.491D+00-0.431D-01 0.176D-01 0.455D-02-0.831D-01 + Coeff: 0.981D-01-0.256D-01-0.680D-01 0.574D-01 0.411D+00-0.413D+00 + Coeff: -0.380D-01-0.230D+00 0.165D+00 0.298D+00-0.345D-01-0.170D+00 + Coeff: 0.290D+01-0.189D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.25D-07 MaxDP=5.32D-05 DE=-6.86D-09 OVMax= 4.59D-05 + + Cycle 325 Pass 1 IDiag 3: + E= 89.1509513111369 Delta-E= 0.000000017509 Rises=F Damp=F + DIIS: error= 4.68D-06 at cycle 325 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.68D-06 + ErrMax= 4.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-09 BMatP= 4.41D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.817D+00-0.881D+00 0.362D-01 0.301D-01 0.252D-01 0.675D-02 + Coeff-Com: -0.108D+00 0.301D-01 0.151D+00-0.975D-02-0.161D+00-0.781D-01 + Coeff-Com: 0.365D+00-0.534D+00 0.193D+00 0.420D+00-0.166D+00-0.147D+00 + Coeff-Com: -0.591D+00 0.160D+01 + Coeff: 0.817D+00-0.881D+00 0.362D-01 0.301D-01 0.252D-01 0.675D-02 + Coeff: -0.108D+00 0.301D-01 0.151D+00-0.975D-02-0.161D+00-0.781D-01 + Coeff: 0.365D+00-0.534D+00 0.193D+00 0.420D+00-0.166D+00-0.147D+00 + Coeff: -0.591D+00 0.160D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.45D-07 MaxDP=1.29D-05 DE= 1.75D-08 OVMax= 1.15D-05 + + Cycle 326 Pass 1 IDiag 3: + E= 89.1509513143310 Delta-E= 0.000000003194 Rises=F Damp=F + DIIS: error= 4.64D-06 at cycle 326 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.64D-06 + ErrMax= 4.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-09 BMatP= 4.27D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.310D-01-0.201D-01-0.128D-01-0.173D-01 0.468D-01-0.804D-01 + Coeff-Com: 0.564D-01-0.953D-02 0.450D-01-0.163D-01 0.151D-01 0.618D-02 + Coeff-Com: 0.973D-01-0.399D+00 0.213D+00 0.248D+00-0.619D-01-0.150D+00 + Coeff-Com: 0.131D+00 0.877D+00 + Coeff: 0.310D-01-0.201D-01-0.128D-01-0.173D-01 0.468D-01-0.804D-01 + Coeff: 0.564D-01-0.953D-02 0.450D-01-0.163D-01 0.151D-01 0.618D-02 + Coeff: 0.973D-01-0.399D+00 0.213D+00 0.248D+00-0.619D-01-0.150D+00 + Coeff: 0.131D+00 0.877D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.78D-07 MaxDP=1.82D-05 DE= 3.19D-09 OVMax= 3.35D-05 + + Cycle 327 Pass 1 IDiag 3: + E= 89.1509513071642 Delta-E= -0.000000007167 Rises=F Damp=F + DIIS: error= 4.65D-06 at cycle 327 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.64D-06 + ErrMax= 4.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-09 BMatP= 4.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.412D+00 0.461D+00-0.665D-01 0.365D-01 0.178D-01-0.106D+00 + Coeff-Com: 0.113D+00-0.321D-01-0.643D-01 0.695D-01 0.369D+00-0.306D+00 + Coeff-Com: 0.210D+00-0.630D+00 0.327D+00 0.180D+00-0.259D-01-0.151D+00 + Coeff-Com: 0.253D+01-0.153D+01 + Coeff: -0.412D+00 0.461D+00-0.665D-01 0.365D-01 0.178D-01-0.106D+00 + Coeff: 0.113D+00-0.321D-01-0.643D-01 0.695D-01 0.369D+00-0.306D+00 + Coeff: 0.210D+00-0.630D+00 0.327D+00 0.180D+00-0.259D-01-0.151D+00 + Coeff: 0.253D+01-0.153D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.01D-07 MaxDP=4.13D-05 DE=-7.17D-09 OVMax= 3.81D-05 + + Cycle 328 Pass 1 IDiag 3: + E= 89.1509513209903 Delta-E= 0.000000013826 Rises=F Damp=F + DIIS: error= 4.63D-06 at cycle 328 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.63D-06 + ErrMax= 4.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-09 BMatP= 4.31D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.996D+00-0.108D+01 0.712D-01 0.103D-01 0.492D-02 0.635D-01 + Coeff-Com: -0.151D+00 0.475D-01 0.138D+00-0.173D-01-0.157D+00-0.428D-01 + Coeff-Com: 0.149D+00-0.243D+00 0.386D-01 0.470D+00-0.135D+00-0.175D+00 + Coeff-Com: -0.906D+00 0.192D+01 + Coeff: 0.996D+00-0.108D+01 0.712D-01 0.103D-01 0.492D-02 0.635D-01 + Coeff: -0.151D+00 0.475D-01 0.138D+00-0.173D-01-0.157D+00-0.428D-01 + Coeff: 0.149D+00-0.243D+00 0.386D-01 0.470D+00-0.135D+00-0.175D+00 + Coeff: -0.906D+00 0.192D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.51D-07 MaxDP=2.43D-05 DE= 1.38D-08 OVMax= 2.15D-05 + + Cycle 329 Pass 1 IDiag 3: + E= 89.1509513274459 Delta-E= 0.000000006456 Rises=F Damp=F + DIIS: error= 4.60D-06 at cycle 329 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.60D-06 + ErrMax= 4.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-09 BMatP= 4.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.483D-01 0.697D-01-0.209D-01-0.283D-01 0.642D-01-0.902D-01 + Coeff-Com: 0.595D-01-0.126D-01 0.482D-01-0.171D-01-0.856D-01 0.190D+00 + Coeff-Com: 0.443D-01-0.390D+00 0.225D+00 0.186D+00-0.687D-01-0.133D+00 + Coeff-Com: 0.510D-01 0.957D+00 + Coeff: -0.483D-01 0.697D-01-0.209D-01-0.283D-01 0.642D-01-0.902D-01 + Coeff: 0.595D-01-0.126D-01 0.482D-01-0.171D-01-0.856D-01 0.190D+00 + Coeff: 0.443D-01-0.390D+00 0.225D+00 0.186D+00-0.687D-01-0.133D+00 + Coeff: 0.510D-01 0.957D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.05D-07 MaxDP=2.43D-05 DE= 6.46D-09 OVMax= 2.68D-05 + + Cycle 330 Pass 1 IDiag 3: + E= 89.1509513191850 Delta-E= -0.000000008261 Rises=F Damp=F + DIIS: error= 4.61D-06 at cycle 330 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.60D-06 + ErrMax= 4.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-09 BMatP= 4.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.329D+00 0.377D+00-0.642D-01 0.171D-01 0.604D-01-0.125D+00 + Coeff-Com: 0.974D-01-0.317D-01-0.325D-01 0.563D-01 0.132D+00 0.723D-01 + Coeff-Com: 0.138D+00-0.621D+00 0.312D+00 0.115D+00-0.559D-01-0.126D+00 + Coeff-Com: 0.199D+01-0.978D+00 + Coeff: -0.329D+00 0.377D+00-0.642D-01 0.171D-01 0.604D-01-0.125D+00 + Coeff: 0.974D-01-0.317D-01-0.325D-01 0.563D-01 0.132D+00 0.723D-01 + Coeff: 0.138D+00-0.621D+00 0.312D+00 0.115D+00-0.559D-01-0.126D+00 + Coeff: 0.199D+01-0.978D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.09D-07 MaxDP=2.44D-05 DE=-8.26D-09 OVMax= 2.64D-05 + + Cycle 331 Pass 1 IDiag 1: + E= 89.1509513276069 Delta-E= 0.000000008422 Rises=F Damp=F + DIIS: error= 4.59D-06 at cycle 331 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.59D-06 + ErrMax= 4.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-09 BMatP= 4.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.712D+00-0.772D+00 0.631D-01-0.290D-01 0.173D-01 0.336D-01 + Coeff-Com: -0.105D+00 0.545D-01 0.164D+00-0.751D-01-0.165D+00 0.982D-01 + Coeff-Com: -0.190D+00 0.209D-01 0.307D-01 0.416D+00-0.120D+00-0.167D+00 + Coeff-Com: -0.190D+01 0.291D+01 + Coeff: 0.712D+00-0.772D+00 0.631D-01-0.290D-01 0.173D-01 0.336D-01 + Coeff: -0.105D+00 0.545D-01 0.164D+00-0.751D-01-0.165D+00 0.982D-01 + Coeff: -0.190D+00 0.209D-01 0.307D-01 0.416D+00-0.120D+00-0.167D+00 + Coeff: -0.190D+01 0.291D+01 + RMSDP=4.35D-07 MaxDP=4.19D-05 DE= 8.42D-09 OVMax= 2.64D-05 + + Cycle 332 Pass 1 IDiag 3: + E= 89.1509513389656 Delta-E= 0.000000011359 Rises=F Damp=F + DIIS: error= 4.55D-06 at cycle 332 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.55D-06 + ErrMax= 4.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-09 BMatP= 4.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.426D+00 0.477D+00-0.793D-01 0.607D-01 0.349D-01-0.191D+00 + Coeff-Com: 0.182D+00-0.539D-01-0.156D-01 0.232D-01 0.345D+00-0.416D+00 + Coeff-Com: 0.595D+00-0.999D+00 0.365D+00 0.235D+00-0.312D-02-0.136D+00 + Coeff-Com: -0.858D+00 0.186D+01 + Coeff: -0.426D+00 0.477D+00-0.793D-01 0.607D-01 0.349D-01-0.191D+00 + Coeff: 0.182D+00-0.539D-01-0.156D-01 0.232D-01 0.345D+00-0.416D+00 + Coeff: 0.595D+00-0.999D+00 0.365D+00 0.235D+00-0.312D-02-0.136D+00 + Coeff: -0.858D+00 0.186D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.54D-07 MaxDP=2.49D-05 DE= 1.14D-08 OVMax= 2.46D-05 + + Cycle 333 Pass 1 IDiag 3: + E= 89.1509513417523 Delta-E= 0.000000002787 Rises=F Damp=F + DIIS: error= 4.51D-06 at cycle 333 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.51D-06 + ErrMax= 4.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-09 BMatP= 4.03D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.473D-01-0.386D-01-0.159D-01-0.558D-02 0.471D-01-0.987D-01 + Coeff-Com: 0.663D-01-0.120D-01 0.674D-01-0.335D-01 0.245D-01-0.125D-01 + Coeff-Com: 0.208D+00-0.549D+00 0.213D+00 0.295D+00-0.553D-01-0.156D+00 + Coeff-Com: 0.811D+00 0.198D+00 + Coeff: 0.473D-01-0.386D-01-0.159D-01-0.558D-02 0.471D-01-0.987D-01 + Coeff: 0.663D-01-0.120D-01 0.674D-01-0.335D-01 0.245D-01-0.125D-01 + Coeff: 0.208D+00-0.549D+00 0.213D+00 0.295D+00-0.553D-01-0.156D+00 + Coeff: 0.811D+00 0.198D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.19D-07 MaxDP=2.69D-05 DE= 2.79D-09 OVMax= 2.36D-05 + + Cycle 334 Pass 1 IDiag 3: + E= 89.1509513340525 Delta-E= -0.000000007700 Rises=F Damp=F + DIIS: error= 4.53D-06 at cycle 334 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.51D-06 + ErrMax= 4.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-09 BMatP= 4.06D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.105D+01-0.113D+01 0.750D-01-0.403D-01 0.495D-01 0.591D-01 + Coeff-Com: -0.147D+00 0.425D-01 0.124D+00-0.216D-01-0.771D-01 0.576D+00 + Coeff-Com: -0.314D+00-0.390D+00-0.503D-01 0.530D+00-0.132D+00-0.218D+00 + Coeff-Com: 0.261D+01-0.160D+01 + Coeff: 0.105D+01-0.113D+01 0.750D-01-0.403D-01 0.495D-01 0.591D-01 + Coeff: -0.147D+00 0.425D-01 0.124D+00-0.216D-01-0.771D-01 0.576D+00 + Coeff: -0.314D+00-0.390D+00-0.503D-01 0.530D+00-0.132D+00-0.218D+00 + Coeff: 0.261D+01-0.160D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.77D-07 MaxDP=4.36D-05 DE=-7.70D-09 OVMax= 3.81D-05 + + Cycle 335 Pass 1 IDiag 3: + E= 89.1509513469246 Delta-E= 0.000000012872 Rises=F Damp=F + DIIS: error= 4.54D-06 at cycle 335 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.53D-06 + ErrMax= 4.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-09 BMatP= 4.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.109D+00 0.149D+00-0.634D-01 0.201D-01 0.104D+00-0.182D+00 + Coeff-Com: 0.112D+00-0.359D-01-0.279D-01 0.625D-01 0.137D+00 0.181D+00 + Coeff-Com: 0.102D+00-0.708D+00 0.223D+00 0.229D+00-0.972D-01-0.101D+00 + Coeff-Com: -0.436D+00 0.144D+01 + Coeff: -0.109D+00 0.149D+00-0.634D-01 0.201D-01 0.104D+00-0.182D+00 + Coeff: 0.112D+00-0.359D-01-0.279D-01 0.625D-01 0.137D+00 0.181D+00 + Coeff: 0.102D+00-0.708D+00 0.223D+00 0.229D+00-0.972D-01-0.101D+00 + Coeff: -0.436D+00 0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.73D-07 MaxDP=2.68D-05 DE= 1.29D-08 OVMax= 2.42D-05 + + Cycle 336 Pass 1 IDiag 3: + E= 89.1509513410756 Delta-E= -0.000000005849 Rises=F Damp=F + DIIS: error= 4.51D-06 at cycle 336 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.51D-06 + ErrMax= 4.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-09 BMatP= 4.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.653D-01-0.513D-01-0.198D-01-0.140D-01 0.779D-01-0.130D+00 + Coeff-Com: 0.756D-01-0.129D-01 0.626D-01-0.275D-01-0.536D-01 0.209D+00 + Coeff-Com: 0.608D-01-0.482D+00 0.162D+00 0.289D+00-0.922D-01-0.125D+00 + Coeff-Com: 0.681D+00 0.325D+00 + Coeff: 0.653D-01-0.513D-01-0.198D-01-0.140D-01 0.779D-01-0.130D+00 + Coeff: 0.756D-01-0.129D-01 0.626D-01-0.275D-01-0.536D-01 0.209D+00 + Coeff: 0.608D-01-0.482D+00 0.162D+00 0.289D+00-0.922D-01-0.125D+00 + Coeff: 0.681D+00 0.325D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.91D-07 MaxDP=1.25D-05 DE=-5.85D-09 OVMax= 2.27D-05 + + Cycle 337 Pass 1 IDiag 3: + E= 89.1509513361889 Delta-E= -0.000000004887 Rises=F Damp=F + DIIS: error= 4.51D-06 at cycle 337 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.51D-06 + ErrMax= 4.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-09 BMatP= 4.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.433D+00-0.479D+00 0.554D-01-0.101D-01 0.144D-01-0.109D+00 + Coeff-Com: 0.465D-01 0.319D-01 0.266D+00-0.206D+00-0.313D+00 0.236D+00 + Coeff-Com: -0.633D-01-0.172D+00 0.526D-01 0.461D+00-0.110D+00-0.143D+00 + Coeff-Com: 0.312D+01-0.211D+01 + Coeff: 0.433D+00-0.479D+00 0.554D-01-0.101D-01 0.144D-01-0.109D+00 + Coeff: 0.465D-01 0.319D-01 0.266D+00-0.206D+00-0.313D+00 0.236D+00 + Coeff: -0.633D-01-0.172D+00 0.526D-01 0.461D+00-0.110D+00-0.143D+00 + Coeff: 0.312D+01-0.211D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.54D-07 MaxDP=4.09D-05 DE=-4.89D-09 OVMax= 3.61D-05 + + Cycle 338 Pass 1 IDiag 3: + E= 89.1509513479468 Delta-E= 0.000000011758 Rises=F Damp=F + DIIS: error= 4.45D-06 at cycle 338 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.45D-06 + ErrMax= 4.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-09 BMatP= 4.11D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.228D+00-0.221D+00-0.440D-01 0.409D-01 0.858D-01-0.119D+00 + Coeff-Com: 0.383D-01-0.219D-01-0.168D-01 0.828D-01 0.780D-01 0.207D+00 + Coeff-Com: 0.214D+00-0.876D+00 0.319D+00 0.232D+00-0.118D+00-0.113D+00 + Coeff-Com: -0.773D+00 0.178D+01 + Coeff: 0.228D+00-0.221D+00-0.440D-01 0.409D-01 0.858D-01-0.119D+00 + Coeff: 0.383D-01-0.219D-01-0.168D-01 0.828D-01 0.780D-01 0.207D+00 + Coeff: 0.214D+00-0.876D+00 0.319D+00 0.232D+00-0.118D+00-0.113D+00 + Coeff: -0.773D+00 0.178D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.04D-07 MaxDP=8.12D-06 DE= 1.18D-08 OVMax= 7.65D-06 + + Cycle 339 Pass 1 IDiag 3: + E= 89.1509513468509 Delta-E= -0.000000001096 Rises=F Damp=F + DIIS: error= 4.46D-06 at cycle 339 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.45D-06 + ErrMax= 4.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-09 BMatP= 4.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.228D+00-0.235D+00 0.126D-01-0.401D-01 0.607D-01-0.673D-01 + Coeff-Com: 0.275D-01 0.254D-02 0.751D-01-0.498D-01-0.693D-01 0.136D+00 + Coeff-Com: -0.248D-01-0.285D+00 0.125D+00 0.326D+00-0.637D-01-0.166D+00 + Coeff-Com: 0.180D+00 0.828D+00 + Coeff: 0.228D+00-0.235D+00 0.126D-01-0.401D-01 0.607D-01-0.673D-01 + Coeff: 0.275D-01 0.254D-02 0.751D-01-0.498D-01-0.693D-01 0.136D+00 + Coeff: -0.248D-01-0.285D+00 0.125D+00 0.326D+00-0.637D-01-0.166D+00 + Coeff: 0.180D+00 0.828D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.59D-07 MaxDP=1.69D-05 DE=-1.10D-09 OVMax= 3.10D-05 + + Cycle 340 Pass 1 IDiag 3: + E= 89.1509513403771 Delta-E= -0.000000006474 Rises=F Damp=F + DIIS: error= 4.48D-06 at cycle 340 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.46D-06 + ErrMax= 4.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-09 BMatP= 4.01D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.407D+00-0.451D+00 0.552D-01-0.141D-01-0.955D-03 0.662D-03 + Coeff-Com: -0.501D-01 0.384D-01 0.129D+00-0.922D-01 0.514D-01-0.161D+00 + Coeff-Com: -0.201D+00 0.526D-01-0.300D-02 0.500D+00-0.572D-01-0.218D+00 + Coeff-Com: 0.366D+01-0.264D+01 + Coeff: 0.407D+00-0.451D+00 0.552D-01-0.141D-01-0.955D-03 0.662D-03 + Coeff: -0.501D-01 0.384D-01 0.129D+00-0.922D-01 0.514D-01-0.161D+00 + Coeff: -0.201D+00 0.526D-01-0.300D-02 0.500D+00-0.572D-01-0.218D+00 + Coeff: 0.366D+01-0.264D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.02D-07 MaxDP=8.08D-05 DE=-6.47D-09 OVMax= 7.08D-05 + + Cycle 341 Pass 1 IDiag 3: + E= 89.1509513642586 Delta-E= 0.000000023882 Rises=F Damp=F + DIIS: error= 4.36D-06 at cycle 341 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.36D-06 + ErrMax= 4.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-09 BMatP= 4.09D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.508D+00-0.526D+00-0.139D-01 0.323D-01 0.896D-01-0.101D+00 + Coeff-Com: -0.364D-02-0.155D-01 0.190D-01 0.761D-01 0.704D-01 0.135D+00 + Coeff-Com: 0.241D+00-0.836D+00 0.288D+00 0.285D+00-0.125D+00-0.130D+00 + Coeff-Com: -0.246D+00 0.125D+01 + Coeff: 0.508D+00-0.526D+00-0.139D-01 0.323D-01 0.896D-01-0.101D+00 + Coeff: -0.364D-02-0.155D-01 0.190D-01 0.761D-01 0.704D-01 0.135D+00 + Coeff: 0.241D+00-0.836D+00 0.288D+00 0.285D+00-0.125D+00-0.130D+00 + Coeff: -0.246D+00 0.125D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.42D-07 MaxDP=2.16D-05 DE= 2.39D-08 OVMax= 1.98D-05 + + Cycle 342 Pass 1 IDiag 3: + E= 89.1509513599985 Delta-E= -0.000000004260 Rises=F Damp=F + DIIS: error= 4.39D-06 at cycle 342 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.36D-06 + ErrMax= 4.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-09 BMatP= 3.95D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.213D+00-0.218D+00 0.775D-02-0.328D-01 0.665D-01-0.740D-01 + Coeff-Com: 0.266D-01-0.522D-02 0.651D-01-0.260D-01-0.783D-01 0.177D+00 + Coeff-Com: -0.108D-01-0.332D+00 0.137D+00 0.308D+00-0.733D-01-0.162D+00 + Coeff-Com: 0.247D+00 0.763D+00 + Coeff: 0.213D+00-0.218D+00 0.775D-02-0.328D-01 0.665D-01-0.740D-01 + Coeff: 0.266D-01-0.522D-02 0.651D-01-0.260D-01-0.783D-01 0.177D+00 + Coeff: -0.108D-01-0.332D+00 0.137D+00 0.308D+00-0.733D-01-0.162D+00 + Coeff: 0.247D+00 0.763D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.35D-07 MaxDP=1.76D-05 DE=-4.26D-09 OVMax= 3.28D-05 + + Cycle 343 Pass 1 IDiag 3: + E= 89.1509513553156 Delta-E= -0.000000004683 Rises=F Damp=F + DIIS: error= 4.41D-06 at cycle 343 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.39D-06 + ErrMax= 4.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-09 BMatP= 3.91D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.608D-01-0.688D-01 0.301D-01-0.304D-01 0.156D-01-0.474D-01 + Coeff-Com: 0.276D-01 0.110D-01 0.756D-01-0.692D-01 0.137D-01-0.350D-01 + Coeff-Com: -0.162D+00 0.605D-02-0.191D-02 0.389D+00-0.282D-01-0.200D+00 + Coeff-Com: 0.296D+01-0.194D+01 + Coeff: 0.608D-01-0.688D-01 0.301D-01-0.304D-01 0.156D-01-0.474D-01 + Coeff: 0.276D-01 0.110D-01 0.756D-01-0.692D-01 0.137D-01-0.350D-01 + Coeff: -0.162D+00 0.605D-02-0.191D-02 0.389D+00-0.282D-01-0.200D+00 + Coeff: 0.296D+01-0.194D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.59D-07 MaxDP=4.89D-05 DE=-4.68D-09 OVMax= 4.28D-05 + + Cycle 344 Pass 1 IDiag 3: + E= 89.1509513695419 Delta-E= 0.000000014226 Rises=F Damp=F + DIIS: error= 4.36D-06 at cycle 344 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.36D-06 + ErrMax= 4.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-09 BMatP= 3.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.531D+00-0.558D+00 0.493D-03 0.862D-02 0.864D-01-0.951D-01 + Coeff-Com: -0.132D-01 0.512D-02 0.125D+00-0.225D-01-0.198D+00 0.300D+00 + Coeff-Com: 0.374D+00-0.862D+00 0.278D+00 0.315D+00-0.148D+00-0.136D+00 + Coeff-Com: -0.712D+00 0.172D+01 + Coeff: 0.531D+00-0.558D+00 0.493D-03 0.862D-02 0.864D-01-0.951D-01 + Coeff: -0.132D-01 0.512D-02 0.125D+00-0.225D-01-0.198D+00 0.300D+00 + Coeff: 0.374D+00-0.862D+00 0.278D+00 0.315D+00-0.148D+00-0.136D+00 + Coeff: -0.712D+00 0.172D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.86D-08 MaxDP=7.47D-06 DE= 1.42D-08 OVMax= 6.96D-06 + + Cycle 345 Pass 1 IDiag 3: + E= 89.1509513716728 Delta-E= 0.000000002131 Rises=F Damp=F + DIIS: error= 4.36D-06 at cycle 345 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.36D-06 + ErrMax= 4.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-09 BMatP= 3.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.680D-02 0.188D-01-0.286D-02-0.339D-01 0.472D-01-0.714D-01 + Coeff-Com: 0.580D-01-0.669D-02 0.120D-01-0.243D-01 0.113D+00-0.373D-01 + Coeff-Com: -0.280D-01-0.296D+00 0.116D+00 0.348D+00-0.216D-01-0.192D+00 + Coeff-Com: -0.228D+00 0.124D+01 + Coeff: -0.680D-02 0.188D-01-0.286D-02-0.339D-01 0.472D-01-0.714D-01 + Coeff: 0.580D-01-0.669D-02 0.120D-01-0.243D-01 0.113D+00-0.373D-01 + Coeff: -0.280D-01-0.296D+00 0.116D+00 0.348D+00-0.216D-01-0.192D+00 + Coeff: -0.228D+00 0.124D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.50D-07 MaxDP=1.90D-05 DE= 2.13D-09 OVMax= 3.57D-05 + + Cycle 346 Pass 1 IDiag 3: + E= 89.1509513675637 Delta-E= -0.000000004109 Rises=F Damp=F + DIIS: error= 4.35D-06 at cycle 346 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.35D-06 + ErrMax= 4.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-09 BMatP= 3.82D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.383D+00 0.420D+00-0.197D-01-0.236D-01 0.144D-01-0.685D-01 + Coeff-Com: 0.970D-01-0.233D-01-0.440D-01 0.554D-02 0.311D+00-0.354D+00 + Coeff-Com: 0.260D-01-0.262D+00 0.147D+00 0.333D+00 0.111D-01-0.198D+00 + Coeff-Com: 0.275D+01-0.174D+01 + Coeff: -0.383D+00 0.420D+00-0.197D-01-0.236D-01 0.144D-01-0.685D-01 + Coeff: 0.970D-01-0.233D-01-0.440D-01 0.554D-02 0.311D+00-0.354D+00 + Coeff: 0.260D-01-0.262D+00 0.147D+00 0.333D+00 0.111D-01-0.198D+00 + Coeff: 0.275D+01-0.174D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.67D-07 MaxDP=3.86D-05 DE=-4.11D-09 OVMax= 3.40D-05 + + Cycle 347 Pass 1 IDiag 3: + E= 89.1509513793108 Delta-E= 0.000000011747 Rises=F Damp=F + DIIS: error= 4.34D-06 at cycle 347 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.34D-06 + ErrMax= 4.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-09 BMatP= 3.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.537D+00-0.581D+00 0.305D-01 0.271D-02 0.292D-01-0.242D-01 + Coeff-Com: -0.480D-01 0.112D-01 0.204D+00-0.101D+00-0.462D+00 0.235D+00 + Coeff-Com: 0.539D+00-0.677D+00 0.154D+00 0.467D+00-0.154D+00-0.174D+00 + Coeff-Com: -0.903D+00 0.191D+01 + Coeff: 0.537D+00-0.581D+00 0.305D-01 0.271D-02 0.292D-01-0.242D-01 + Coeff: -0.480D-01 0.112D-01 0.204D+00-0.101D+00-0.462D+00 0.235D+00 + Coeff: 0.539D+00-0.677D+00 0.154D+00 0.467D+00-0.154D+00-0.174D+00 + Coeff: -0.903D+00 0.191D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.92D-07 MaxDP=1.80D-05 DE= 1.17D-08 OVMax= 1.57D-05 + + Cycle 348 Pass 1 IDiag 3: + E= 89.1509513842366 Delta-E= 0.000000004926 Rises=F Damp=F + DIIS: error= 4.34D-06 at cycle 348 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.34D-06 + ErrMax= 4.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-09 BMatP= 3.80D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.860D-02 0.101D-01-0.159D-01-0.335D-01 0.707D-01-0.965D-01 + Coeff-Com: 0.685D-01-0.169D-01 0.241D-01-0.183D-01-0.793D-02 0.177D+00 + Coeff-Com: -0.165D-01-0.364D+00 0.178D+00 0.242D+00-0.414D-01-0.177D+00 + Coeff-Com: 0.223D-02 0.101D+01 + Coeff: 0.860D-02 0.101D-01-0.159D-01-0.335D-01 0.707D-01-0.965D-01 + Coeff: 0.685D-01-0.169D-01 0.241D-01-0.183D-01-0.793D-02 0.177D+00 + Coeff: -0.165D-01-0.364D+00 0.178D+00 0.242D+00-0.414D-01-0.177D+00 + Coeff: 0.223D-02 0.101D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.64D-07 MaxDP=1.98D-05 DE= 4.93D-09 OVMax= 2.50D-05 + + Cycle 349 Pass 1 IDiag 3: + E= 89.1509513777737 Delta-E= -0.000000006463 Rises=F Damp=F + DIIS: error= 4.33D-06 at cycle 349 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.33D-06 + ErrMax= 4.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-09 BMatP= 3.76D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.228D+00 0.267D+00-0.497D-01 0.145D-01 0.497D-01-0.122D+00 + Coeff-Com: 0.116D+00-0.383D-01-0.702D-01 0.559D-01 0.255D+00 0.360D-01 + Coeff-Com: -0.323D-01-0.470D+00 0.227D+00 0.184D+00-0.292D-01-0.174D+00 + Coeff-Com: 0.218D+01-0.117D+01 + Coeff: -0.228D+00 0.267D+00-0.497D-01 0.145D-01 0.497D-01-0.122D+00 + Coeff: 0.116D+00-0.383D-01-0.702D-01 0.559D-01 0.255D+00 0.360D-01 + Coeff: -0.323D-01-0.470D+00 0.227D+00 0.184D+00-0.292D-01-0.174D+00 + Coeff: 0.218D+01-0.117D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.24D-07 MaxDP=2.53D-05 DE=-6.46D-09 OVMax= 2.70D-05 + + Cycle 350 Pass 1 IDiag 3: + E= 89.1509513858427 Delta-E= 0.000000008069 Rises=F Damp=F + DIIS: error= 4.31D-06 at cycle 350 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.31D-06 + ErrMax= 4.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-09 BMatP= 3.83D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.719D+00-0.774D+00 0.487D-01-0.174D-01 0.330D-01 0.164D-01 + Coeff-Com: -0.931D-01 0.375D-01 0.143D+00-0.615D-01-0.204D+00 0.882D-01 + Coeff-Com: 0.558D-01-0.187D+00 0.457D-01 0.435D+00-0.951D-01-0.203D+00 + Coeff-Com: -0.171D+01 0.273D+01 + Coeff: 0.719D+00-0.774D+00 0.487D-01-0.174D-01 0.330D-01 0.164D-01 + Coeff: -0.931D-01 0.375D-01 0.143D+00-0.615D-01-0.204D+00 0.882D-01 + Coeff: 0.558D-01-0.187D+00 0.457D-01 0.435D+00-0.951D-01-0.203D+00 + Coeff: -0.171D+01 0.273D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.03D-07 MaxDP=3.83D-05 DE= 8.07D-09 OVMax= 3.38D-05 + + Cycle 351 Pass 1 IDiag 3: + E= 89.1509513957599 Delta-E= 0.000000009917 Rises=F Damp=F + DIIS: error= 4.28D-06 at cycle 351 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.28D-06 + ErrMax= 4.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-09 BMatP= 3.75D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.468D-01-0.257D-01-0.340D-01-0.953D-02 0.874D-01-0.121D+00 + Coeff-Com: 0.713D-01-0.235D-01 0.149D-01 0.144D-01-0.593D-01 0.306D+00 + Coeff-Com: 0.488D-01-0.576D+00 0.253D+00 0.221D+00-0.757D-01-0.145D+00 + Coeff-Com: -0.196D+00 0.120D+01 + Coeff: 0.468D-01-0.257D-01-0.340D-01-0.953D-02 0.874D-01-0.121D+00 + Coeff: 0.713D-01-0.235D-01 0.149D-01 0.144D-01-0.593D-01 0.306D+00 + Coeff: 0.488D-01-0.576D+00 0.253D+00 0.221D+00-0.757D-01-0.145D+00 + Coeff: -0.196D+00 0.120D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.57D-07 MaxDP=2.29D-05 DE= 9.92D-09 OVMax= 2.01D-05 + + Cycle 352 Pass 1 IDiag 3: + E= 89.1509513898218 Delta-E= -0.000000005938 Rises=F Damp=F + DIIS: error= 4.29D-06 at cycle 352 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.28D-06 + ErrMax= 4.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-09 BMatP= 3.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.658D-01-0.465D-01-0.341D-01-0.573D-02 0.852D-01-0.117D+00 + Coeff-Com: 0.665D-01-0.235D-01 0.108D-01 0.205D-01-0.467D-01 0.288D+00 + Coeff-Com: 0.645D-01-0.585D+00 0.251D+00 0.223D+00-0.743D-01-0.150D+00 + Coeff-Com: 0.127D+01-0.264D+00 + Coeff: 0.658D-01-0.465D-01-0.341D-01-0.573D-02 0.852D-01-0.117D+00 + Coeff: 0.665D-01-0.235D-01 0.108D-01 0.205D-01-0.467D-01 0.288D+00 + Coeff: 0.645D-01-0.585D+00 0.251D+00 0.223D+00-0.743D-01-0.150D+00 + Coeff: 0.127D+01-0.264D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.10D-08 MaxDP=8.68D-07 DE=-5.94D-09 OVMax= 7.86D-07 + + Cycle 353 Pass 1 IDiag 3: + E= 89.1509513898645 Delta-E= 0.000000000043 Rises=F Damp=F + DIIS: error= 4.28D-06 at cycle 353 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.28D-06 + ErrMax= 4.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-09 BMatP= 3.73D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.284D+00-0.294D+00 0.164D-01-0.439D-01 0.511D-01-0.491D-01 + Coeff-Com: 0.129D-01 0.100D-01 0.890D-01-0.782D-01-0.385D-01-0.104D-01 + Coeff-Com: 0.918D-01-0.327D+00 0.111D+00 0.402D+00-0.485D-01-0.186D+00 + Coeff-Com: -0.229D+00 0.124D+01 + Coeff: 0.284D+00-0.294D+00 0.164D-01-0.439D-01 0.511D-01-0.491D-01 + Coeff: 0.129D-01 0.100D-01 0.890D-01-0.782D-01-0.385D-01-0.104D-01 + Coeff: 0.918D-01-0.327D+00 0.111D+00 0.402D+00-0.485D-01-0.186D+00 + Coeff: -0.229D+00 0.124D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.45D-07 MaxDP=1.57D-05 DE= 4.27D-11 OVMax= 2.89D-05 + + Cycle 354 Pass 1 IDiag 3: + E= 89.1509513839928 Delta-E= -0.000000005872 Rises=F Damp=F + DIIS: error= 4.29D-06 at cycle 354 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.28D-06 + ErrMax= 4.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-09 BMatP= 3.71D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.493D+00-0.537D+00 0.593D-01-0.297D-01-0.528D-02 0.202D-01 + Coeff-Com: -0.704D-01 0.476D-01 0.191D+00-0.147D+00-0.139D+00-0.286D+00 + Coeff-Com: 0.119D+00-0.105D+00 0.583D-01 0.578D+00-0.659D-01-0.189D+00 + Coeff-Com: 0.380D+01-0.279D+01 + Coeff: 0.493D+00-0.537D+00 0.593D-01-0.297D-01-0.528D-02 0.202D-01 + Coeff: -0.704D-01 0.476D-01 0.191D+00-0.147D+00-0.139D+00-0.286D+00 + Coeff: 0.119D+00-0.105D+00 0.583D-01 0.578D+00-0.659D-01-0.189D+00 + Coeff: 0.380D+01-0.279D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.23D-07 MaxDP=6.96D-05 DE=-5.87D-09 OVMax= 6.07D-05 + + Cycle 355 Pass 1 IDiag 3: + E= 89.1509514049312 Delta-E= 0.000000020938 Rises=F Damp=F + DIIS: error= 4.20D-06 at cycle 355 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.20D-06 + ErrMax= 4.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-09 BMatP= 3.79D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.383D+00-0.398D+00-0.240D-01 0.581D-01 0.440D-01-0.557D-01 + Coeff-Com: -0.225D-01-0.143D-01 0.118D-01 0.680D-01 0.167D+00-0.600D-01 + Coeff-Com: 0.312D+00-0.877D+00 0.301D+00 0.376D+00-0.116D+00-0.160D+00 + Coeff-Com: -0.353D+00 0.136D+01 + Coeff: 0.383D+00-0.398D+00-0.240D-01 0.581D-01 0.440D-01-0.557D-01 + Coeff: -0.225D-01-0.143D-01 0.118D-01 0.680D-01 0.167D+00-0.600D-01 + Coeff: 0.312D+00-0.877D+00 0.301D+00 0.376D+00-0.116D+00-0.160D+00 + Coeff: -0.353D+00 0.136D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.01D-07 MaxDP=6.85D-06 DE= 2.09D-08 OVMax= 6.80D-06 + + Cycle 356 Pass 1 IDiag 3: + E= 89.1509514043328 Delta-E= -0.000000000598 Rises=F Damp=F + DIIS: error= 4.22D-06 at cycle 356 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.20D-06 + ErrMax= 4.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-09 BMatP= 3.64D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.189D+00-0.191D+00 0.104D-01-0.422D-01 0.522D-01-0.641D-01 + Coeff-Com: 0.306D-01 0.629D-02 0.783D-01-0.726D-01 0.284D-01 0.242D-01 + Coeff-Com: -0.351D-01-0.255D+00 0.101D+00 0.384D+00-0.461D-01-0.209D+00 + Coeff-Com: -0.818D-01 0.109D+01 + Coeff: 0.189D+00-0.191D+00 0.104D-01-0.422D-01 0.522D-01-0.641D-01 + Coeff: 0.306D-01 0.629D-02 0.783D-01-0.726D-01 0.284D-01 0.242D-01 + Coeff: -0.351D-01-0.255D+00 0.101D+00 0.384D+00-0.461D-01-0.209D+00 + Coeff: -0.818D-01 0.109D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.72D-07 MaxDP=2.04D-05 DE=-5.98D-10 OVMax= 3.87D-05 + + Cycle 357 Pass 1 IDiag 3: + E= 89.1509514014997 Delta-E= -0.000000002833 Rises=F Damp=F + DIIS: error= 4.20D-06 at cycle 357 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.20D-06 + ErrMax= 4.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-09 BMatP= 3.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.806D-01 0.838D-01 0.265D-01-0.507D-01 0.131D-01-0.808D-01 + Coeff-Com: 0.744D-01 0.153D-01 0.121D+00-0.147D+00 0.234D+00-0.311D+00 + Coeff-Com: -0.204D+00 0.680D-01 0.286D-01 0.447D+00 0.419D-02-0.258D+00 + Coeff-Com: 0.289D+01-0.187D+01 + Coeff: -0.806D-01 0.838D-01 0.265D-01-0.507D-01 0.131D-01-0.808D-01 + Coeff: 0.744D-01 0.153D-01 0.121D+00-0.147D+00 0.234D+00-0.311D+00 + Coeff: -0.204D+00 0.680D-01 0.286D-01 0.447D+00 0.419D-02-0.258D+00 + Coeff: 0.289D+01-0.187D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.61D-07 MaxDP=4.79D-05 DE=-2.83D-09 OVMax= 4.18D-05 + + Cycle 358 Pass 1 IDiag 3: + E= 89.1509514143509 Delta-E= 0.000000012851 Rises=F Damp=F + DIIS: error= 4.16D-06 at cycle 358 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.16D-06 + ErrMax= 4.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-09 BMatP= 3.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.422D+00-0.438D+00 0.364D-02-0.275D-01 0.889D-01-0.946D-01 + Coeff-Com: -0.342D-02 0.115D-01 0.188D+00-0.101D+00-0.314D+00 0.383D+00 + Coeff-Com: 0.431D+00-0.859D+00 0.250D+00 0.365D+00-0.141D+00-0.175D+00 + Coeff-Com: -0.610D+00 0.162D+01 + Coeff: 0.422D+00-0.438D+00 0.364D-02-0.275D-01 0.889D-01-0.946D-01 + Coeff: -0.342D-02 0.115D-01 0.188D+00-0.101D+00-0.314D+00 0.383D+00 + Coeff: 0.431D+00-0.859D+00 0.250D+00 0.365D+00-0.141D+00-0.175D+00 + Coeff: -0.610D+00 0.162D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.66D-08 MaxDP=7.39D-06 DE= 1.29D-08 OVMax= 6.56D-06 + + Cycle 359 Pass 1 IDiag 3: + E= 89.1509514156778 Delta-E= 0.000000001327 Rises=F Damp=F + DIIS: error= 4.20D-06 at cycle 359 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.16D-06 + ErrMax= 4.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-09 BMatP= 3.57D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.126D+00-0.117D+00-0.620D-02-0.350D-01 0.640D-01-0.804D-01 + Coeff-Com: 0.454D-01-0.147D-02 0.320D-01-0.382D-01 0.102D+00 0.215D-01 + Coeff-Com: -0.143D-01-0.355D+00 0.127D+00 0.364D+00-0.368D-01-0.206D+00 + Coeff-Com: -0.766D-02 0.102D+01 + Coeff: 0.126D+00-0.117D+00-0.620D-02-0.350D-01 0.640D-01-0.804D-01 + Coeff: 0.454D-01-0.147D-02 0.320D-01-0.382D-01 0.102D+00 0.215D-01 + Coeff: -0.143D-01-0.355D+00 0.127D+00 0.364D+00-0.368D-01-0.206D+00 + Coeff: -0.766D-02 0.102D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.28D-07 MaxDP=1.49D-05 DE= 1.33D-09 OVMax= 2.87D-05 + + Cycle 360 Pass 1 IDiag 3: + E= 89.1509514109539 Delta-E= -0.000000004724 Rises=F Damp=F + DIIS: error= 4.17D-06 at cycle 360 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.17D-06 + ErrMax= 4.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-09 BMatP= 3.53D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.120D+00 0.150D+00-0.287D-01-0.113D-01 0.367D-01-0.746D-01 + Coeff-Com: 0.683D-01-0.111D-01-0.573D-01 0.263D-01 0.431D+00-0.279D+00 + Coeff-Com: -0.961D-01-0.321D+00 0.136D+00 0.374D+00-0.132D-01-0.220D+00 + Coeff-Com: 0.262D+01-0.161D+01 + Coeff: -0.120D+00 0.150D+00-0.287D-01-0.113D-01 0.367D-01-0.746D-01 + Coeff: 0.683D-01-0.111D-01-0.573D-01 0.263D-01 0.431D+00-0.279D+00 + Coeff: -0.961D-01-0.321D+00 0.136D+00 0.374D+00-0.132D-01-0.220D+00 + Coeff: 0.262D+01-0.161D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.15D-07 MaxDP=3.20D-05 DE=-4.72D-09 OVMax= 3.45D-05 + + Cycle 361 Pass 1 IDiag 1: + E= 89.1509514207191 Delta-E= 0.000000009765 Rises=F Damp=F + DIIS: error= 4.16D-06 at cycle 361 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.16D-06 + ErrMax= 4.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-09 BMatP= 3.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.848D+00-0.903D+00 0.250D-01 0.253D-01 0.267D-01 0.510D-02 + Coeff-Com: -0.839D-01 0.223D-01 0.111D+00-0.242D-01-0.104D+00-0.645D-01 + Coeff-Com: 0.378D+00-0.568D+00 0.120D+00 0.493D+00-0.987D-01-0.221D+00 + Coeff-Com: -0.953D+00 0.196D+01 + Coeff: 0.848D+00-0.903D+00 0.250D-01 0.253D-01 0.267D-01 0.510D-02 + Coeff: -0.839D-01 0.223D-01 0.111D+00-0.242D-01-0.104D+00-0.645D-01 + Coeff: 0.378D+00-0.568D+00 0.120D+00 0.493D+00-0.987D-01-0.221D+00 + Coeff: -0.953D+00 0.196D+01 + RMSDP=2.34D-07 MaxDP=2.25D-05 DE= 9.77D-09 OVMax= 3.45D-05 + + Cycle 362 Pass 1 IDiag 3: + E= 89.1509514262098 Delta-E= 0.000000005491 Rises=F Damp=F + DIIS: error= 4.18D-06 at cycle 362 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.16D-06 + ErrMax= 4.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-09 BMatP= 3.51D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.152D+00 0.185D+00-0.299D-01-0.320D-01 0.695D-01-0.119D+00 + Coeff-Com: 0.995D-01-0.158D-01 0.443D-02-0.247D-01 0.181D+00 0.342D-02 + Coeff-Com: 0.599D-01-0.515D+00 0.208D+00 0.285D+00-0.163D-01-0.198D+00 + Coeff-Com: -0.390D+00 0.140D+01 + Coeff: -0.152D+00 0.185D+00-0.299D-01-0.320D-01 0.695D-01-0.119D+00 + Coeff: 0.995D-01-0.158D-01 0.443D-02-0.247D-01 0.181D+00 0.342D-02 + Coeff: 0.599D-01-0.515D+00 0.208D+00 0.285D+00-0.163D-01-0.198D+00 + Coeff: -0.390D+00 0.140D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.81D-07 MaxDP=1.18D-05 DE= 5.49D-09 OVMax= 2.33D-05 + + Cycle 363 Pass 1 IDiag 3: + E= 89.1509514229629 Delta-E= -0.000000003247 Rises=F Damp=F + DIIS: error= 4.12D-06 at cycle 363 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.12D-06 + ErrMax= 4.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-09 BMatP= 3.46D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.259D+00 0.300D+00-0.475D-01-0.203D-02 0.527D-01-0.129D+00 + Coeff-Com: 0.120D+00-0.289D-01-0.176D-01-0.724D-03 0.247D+00-0.140D+00 + Coeff-Com: 0.217D+00-0.639D+00 0.260D+00 0.275D+00-0.156D-01-0.200D+00 + Coeff-Com: 0.194D+01-0.929D+00 + Coeff: -0.259D+00 0.300D+00-0.475D-01-0.203D-02 0.527D-01-0.129D+00 + Coeff: 0.120D+00-0.289D-01-0.176D-01-0.724D-03 0.247D+00-0.140D+00 + Coeff: 0.217D+00-0.639D+00 0.260D+00 0.275D+00-0.156D-01-0.200D+00 + Coeff: 0.194D+01-0.929D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=6.36D-06 DE=-3.25D-09 OVMax= 1.23D-05 + + Cycle 364 Pass 1 IDiag 3: + E= 89.1509514252512 Delta-E= 0.000000002288 Rises=F Damp=F + DIIS: error= 4.13D-06 at cycle 364 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.12D-06 + ErrMax= 4.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-09 BMatP= 3.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.527D+00-0.564D+00 0.380D-01-0.283D-01 0.158D-01-0.102D-01 + Coeff-Com: -0.185D-01 0.135D-01 0.175D+00-0.127D+00-0.278D+00 0.119D-01 + Coeff-Com: 0.269D+00-0.295D+00 0.969D-01 0.475D+00-0.834D-01-0.229D+00 + Coeff-Com: -0.259D+01 0.360D+01 + Coeff: 0.527D+00-0.564D+00 0.380D-01-0.283D-01 0.158D-01-0.102D-01 + Coeff: -0.185D-01 0.135D-01 0.175D+00-0.127D+00-0.278D+00 0.119D-01 + Coeff: 0.269D+00-0.295D+00 0.969D-01 0.475D+00-0.834D-01-0.229D+00 + Coeff: -0.259D+01 0.360D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.44D-07 MaxDP=1.39D-05 DE= 2.29D-09 OVMax= 1.24D-05 + + Cycle 365 Pass 1 IDiag 3: + E= 89.1509514281524 Delta-E= 0.000000002901 Rises=F Damp=F + DIIS: error= 4.20D-06 at cycle 365 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.13D-06 + ErrMax= 4.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-09 BMatP= 3.48D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.164D+00-0.154D+00-0.128D-01-0.365D-01 0.775D-01-0.847D-01 + Coeff-Com: 0.413D-01-0.425D-02 0.457D-01-0.349D-01-0.123D-01 0.155D+00 + Coeff-Com: 0.116D+00-0.524D+00 0.171D+00 0.335D+00-0.539D-01-0.195D+00 + Coeff-Com: 0.197D+00 0.810D+00 + Coeff: 0.164D+00-0.154D+00-0.128D-01-0.365D-01 0.775D-01-0.847D-01 + Coeff: 0.413D-01-0.425D-02 0.457D-01-0.349D-01-0.123D-01 0.155D+00 + Coeff: 0.116D+00-0.524D+00 0.171D+00 0.335D+00-0.539D-01-0.195D+00 + Coeff: 0.197D+00 0.810D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.04D-07 MaxDP=2.64D-05 DE= 2.90D-09 OVMax= 2.32D-05 + + Cycle 366 Pass 1 IDiag 3: + E= 89.1509514212721 Delta-E= -0.000000006880 Rises=F Damp=F + DIIS: error= 4.17D-06 at cycle 366 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.17D-06 + ErrMax= 4.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-09 BMatP= 3.46D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.571D-01 0.930D-01-0.613D-01 0.118D-01 0.856D-01-0.116D+00 + Coeff-Com: 0.646D-01-0.267D-01-0.486D-01 0.689D-01 0.202D+00 0.739D-01 + Coeff-Com: 0.247D+00-0.850D+00 0.283D+00 0.269D+00-0.639D-01-0.181D+00 + Coeff-Com: 0.247D+01-0.146D+01 + Coeff: -0.571D-01 0.930D-01-0.613D-01 0.118D-01 0.856D-01-0.116D+00 + Coeff: 0.646D-01-0.267D-01-0.486D-01 0.689D-01 0.202D+00 0.739D-01 + Coeff: 0.247D+00-0.850D+00 0.283D+00 0.269D+00-0.639D-01-0.181D+00 + Coeff: 0.247D+01-0.146D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.88D-07 MaxDP=2.78D-05 DE=-6.88D-09 OVMax= 3.61D-05 + + Cycle 367 Pass 1 IDiag 3: + E= 89.1509514302597 Delta-E= 0.000000008988 Rises=F Damp=F + DIIS: error= 4.16D-06 at cycle 367 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.16D-06 + ErrMax= 4.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-09 BMatP= 3.53D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.434D+00-0.462D+00 0.287D-01-0.201D-01 0.246D-01-0.437D-01 + Coeff-Com: -0.477D-02 0.278D-01 0.159D+00-0.118D+00-0.162D+00-0.214D-01 + Coeff-Com: 0.156D+00-0.260D+00 0.531D-01 0.480D+00-0.751D-01-0.206D+00 + Coeff-Com: -0.113D+01 0.214D+01 + Coeff: 0.434D+00-0.462D+00 0.287D-01-0.201D-01 0.246D-01-0.437D-01 + Coeff: -0.477D-02 0.278D-01 0.159D+00-0.118D+00-0.162D+00-0.214D-01 + Coeff: 0.156D+00-0.260D+00 0.531D-01 0.480D+00-0.751D-01-0.206D+00 + Coeff: -0.113D+01 0.214D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.21D-07 MaxDP=3.02D-05 DE= 8.99D-09 OVMax= 2.70D-05 + + Cycle 368 Pass 1 IDiag 3: + E= 89.1509514370582 Delta-E= 0.000000006798 Rises=F Damp=F + DIIS: error= 4.15D-06 at cycle 368 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.15D-06 + ErrMax= 4.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-09 BMatP= 3.43D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.156D+00-0.142D+00-0.244D-01-0.208D-01 0.873D-01-0.106D+00 + Coeff-Com: 0.494D-01-0.106D-01 0.341D-01-0.749D-02 0.896D-02 0.179D+00 + Coeff-Com: 0.173D+00-0.674D+00 0.254D+00 0.279D+00-0.635D-01-0.181D+00 + Coeff-Com: -0.386D+00 0.139D+01 + Coeff: 0.156D+00-0.142D+00-0.244D-01-0.208D-01 0.873D-01-0.106D+00 + Coeff: 0.494D-01-0.106D-01 0.341D-01-0.749D-02 0.896D-02 0.179D+00 + Coeff: 0.173D+00-0.674D+00 0.254D+00 0.279D+00-0.635D-01-0.181D+00 + Coeff: -0.386D+00 0.139D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.62D-07 MaxDP=1.15D-05 DE= 6.80D-09 OVMax= 1.49D-05 + + Cycle 369 Pass 1 IDiag 3: + E= 89.1509514337122 Delta-E= -0.000000003346 Rises=F Damp=F + DIIS: error= 4.11D-06 at cycle 369 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.11D-06 + ErrMax= 4.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-09 BMatP= 3.40D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.171D+00-0.160D+00-0.196D-01-0.204D-01 0.778D-01-0.993D-01 + Coeff-Com: 0.464D-01-0.647D-02 0.499D-01-0.234D-01-0.150D-01 0.150D+00 + Coeff-Com: 0.195D+00-0.645D+00 0.230D+00 0.310D+00-0.648D-01-0.186D+00 + Coeff-Com: 0.126D+01-0.252D+00 + Coeff: 0.171D+00-0.160D+00-0.196D-01-0.204D-01 0.778D-01-0.993D-01 + Coeff: 0.464D-01-0.647D-02 0.499D-01-0.234D-01-0.150D-01 0.150D+00 + Coeff: 0.195D+00-0.645D+00 0.230D+00 0.310D+00-0.648D-01-0.186D+00 + Coeff: 0.126D+01-0.252D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.82D-08 MaxDP=2.58D-06 DE=-3.35D-09 OVMax= 3.65D-06 + + Cycle 370 Pass 1 IDiag 3: + E= 89.1509514327927 Delta-E= -0.000000000919 Rises=F Damp=F + DIIS: error= 4.13D-06 at cycle 370 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.11D-06 + ErrMax= 4.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-09 BMatP= 3.42D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.316D+00-0.321D+00 0.126D-01-0.558D-01 0.788D-01-0.727D-01 + Coeff-Com: 0.214D-01 0.819D-02 0.876D-01-0.742D-01-0.933D-01 0.182D+00 + Coeff-Com: -0.421D-02-0.317D+00 0.124D+00 0.349D+00-0.502D-01-0.198D+00 + Coeff-Com: 0.849D+00 0.159D+00 + Coeff: 0.316D+00-0.321D+00 0.126D-01-0.558D-01 0.788D-01-0.727D-01 + Coeff: 0.214D-01 0.819D-02 0.876D-01-0.742D-01-0.933D-01 0.182D+00 + Coeff: -0.421D-02-0.317D+00 0.124D+00 0.349D+00-0.502D-01-0.198D+00 + Coeff: 0.849D+00 0.159D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.23D-07 MaxDP=1.75D-05 DE=-9.19D-10 OVMax= 1.71D-05 + + Cycle 371 Pass 1 IDiag 3: + E= 89.1509514277941 Delta-E= -0.000000004999 Rises=F Damp=F + DIIS: error= 4.12D-06 at cycle 371 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.12D-06 + ErrMax= 4.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-09 BMatP= 3.42D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.572D+00-0.613D+00 0.385D-01-0.108D-01 0.284D-01-0.158D-01 + Coeff-Com: -0.500D-01 0.276D-01 0.114D+00-0.715D-01 0.173D-01-0.161D-01 + Coeff-Com: -0.627D-01-0.211D+00 0.672D-01 0.495D+00-0.831D-01-0.235D+00 + Coeff-Com: 0.418D+01-0.317D+01 + Coeff: 0.572D+00-0.613D+00 0.385D-01-0.108D-01 0.284D-01-0.158D-01 + Coeff: -0.500D-01 0.276D-01 0.114D+00-0.715D-01 0.173D-01-0.161D-01 + Coeff: -0.627D-01-0.211D+00 0.672D-01 0.495D+00-0.831D-01-0.235D+00 + Coeff: 0.418D+01-0.317D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.19D-07 MaxDP=6.13D-05 DE=-5.00D-09 OVMax= 5.31D-05 + + Cycle 372 Pass 1 IDiag 3: + E= 89.1509514443942 Delta-E= 0.000000016600 Rises=F Damp=F + DIIS: error= 4.15D-06 at cycle 372 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.12D-06 + ErrMax= 4.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-09 BMatP= 3.48D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.278D+00-0.272D+00-0.306D-01 0.936D-02 0.794D-01-0.789D-01 + Coeff-Com: -0.355D-02 0.566D-03 0.953D-02 0.352D-01 0.118D+00-0.296D-01 + Coeff-Com: 0.235D+00-0.692D+00 0.247D+00 0.350D+00-0.716D-01-0.192D+00 + Coeff-Com: -0.411D+00 0.142D+01 + Coeff: 0.278D+00-0.272D+00-0.306D-01 0.936D-02 0.794D-01-0.789D-01 + Coeff: -0.355D-02 0.566D-03 0.953D-02 0.352D-01 0.118D+00-0.296D-01 + Coeff: 0.235D+00-0.692D+00 0.247D+00 0.350D+00-0.716D-01-0.192D+00 + Coeff: -0.411D+00 0.142D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.43D-08 MaxDP=3.96D-06 DE= 1.66D-08 OVMax= 6.35D-06 + + Cycle 373 Pass 1 IDiag 3: + E= 89.1509514445170 Delta-E= 0.000000000123 Rises=F Damp=F + DIIS: error= 4.11D-06 at cycle 373 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.11D-06 + ErrMax= 4.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-09 BMatP= 3.36D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.316D+00-0.323D+00 0.181D-01-0.612D-01 0.686D-01-0.656D-01 + Coeff-Com: 0.246D-01 0.114D-01 0.987D-01-0.995D-01-0.650D-01 0.115D+00 + Coeff-Com: -0.300D-02-0.288D+00 0.105D+00 0.408D+00-0.456D-01-0.226D+00 + Coeff-Com: -0.249D+00 0.126D+01 + Coeff: 0.316D+00-0.323D+00 0.181D-01-0.612D-01 0.686D-01-0.656D-01 + Coeff: 0.246D-01 0.114D-01 0.987D-01-0.995D-01-0.650D-01 0.115D+00 + Coeff: -0.300D-02-0.288D+00 0.105D+00 0.408D+00-0.456D-01-0.226D+00 + Coeff: -0.249D+00 0.126D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.56D-07 MaxDP=1.80D-05 DE= 1.23D-10 OVMax= 3.53D-05 + + Cycle 374 Pass 1 IDiag 3: + E= 89.1509514426843 Delta-E= -0.000000001833 Rises=F Damp=F + DIIS: error= 4.08D-06 at cycle 374 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.08D-06 + ErrMax= 4.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-09 BMatP= 3.32D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.250D+00-0.262D+00 0.391D-01-0.718D-01 0.418D-01-0.714D-01 + Coeff-Com: 0.490D-01 0.198D-01 0.143D+00-0.163D+00-0.525D-02-0.961D-01 + Coeff-Com: -0.409D-01-0.118D+00 0.920D-01 0.452D+00-0.139D-01-0.260D+00 + Coeff-Com: 0.246D+01-0.144D+01 + Coeff: 0.250D+00-0.262D+00 0.391D-01-0.718D-01 0.418D-01-0.714D-01 + Coeff: 0.490D-01 0.198D-01 0.143D+00-0.163D+00-0.525D-02-0.961D-01 + Coeff: -0.409D-01-0.118D+00 0.920D-01 0.452D+00-0.139D-01-0.260D+00 + Coeff: 0.246D+01-0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.62D-07 MaxDP=2.89D-05 DE=-1.83D-09 OVMax= 2.73D-05 + + Cycle 375 Pass 1 IDiag 3: + E= 89.1509514499585 Delta-E= 0.000000007274 Rises=F Damp=F + DIIS: error= 4.08D-06 at cycle 375 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.08D-06 + ErrMax= 4.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-09 BMatP= 3.38D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.230D+00-0.223D+00-0.138D-01-0.397D-01 0.838D-01-0.106D+00 + Coeff-Com: 0.513D-01-0.332D-02 0.149D+00-0.110D+00-0.333D+00 0.439D+00 + Coeff-Com: 0.308D+00-0.723D+00 0.241D+00 0.345D+00-0.102D+00-0.204D+00 + Coeff-Com: -0.904D+00 0.191D+01 + Coeff: 0.230D+00-0.223D+00-0.138D-01-0.397D-01 0.838D-01-0.106D+00 + Coeff: 0.513D-01-0.332D-02 0.149D+00-0.110D+00-0.333D+00 0.439D+00 + Coeff: 0.308D+00-0.723D+00 0.241D+00 0.345D+00-0.102D+00-0.204D+00 + Coeff: -0.904D+00 0.191D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.81D-08 MaxDP=4.10D-06 DE= 7.27D-09 OVMax= 6.42D-06 + + Cycle 376 Pass 1 IDiag 3: + E= 89.1509514516029 Delta-E= 0.000000001644 Rises=F Damp=F + DIIS: error= 4.09D-06 at cycle 376 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.08D-06 + ErrMax= 4.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-09 BMatP= 3.32D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.247D+00-0.240D+00 0.198D-02-0.556D-01 0.815D-01-0.762D-01 + Coeff-Com: 0.344D-01 0.324D-02 0.249D-01-0.485D-01 0.102D+00 0.490D-01 + Coeff-Com: -0.622D-01-0.322D+00 0.118D+00 0.390D+00-0.235D-01-0.232D+00 + Coeff-Com: -0.325D+00 0.133D+01 + Coeff: 0.247D+00-0.240D+00 0.198D-02-0.556D-01 0.815D-01-0.762D-01 + Coeff: 0.344D-01 0.324D-02 0.249D-01-0.485D-01 0.102D+00 0.490D-01 + Coeff: -0.622D-01-0.322D+00 0.118D+00 0.390D+00-0.235D-01-0.232D+00 + Coeff: -0.325D+00 0.133D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.00D-07 MaxDP=1.10D-05 DE= 1.64D-09 OVMax= 2.25D-05 + + Cycle 377 Pass 1 IDiag 3: + E= 89.1509514478266 Delta-E= -0.000000003776 Rises=F Damp=F + DIIS: error= 4.04D-06 at cycle 377 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.04D-06 + ErrMax= 4.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-09 BMatP= 3.29D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.102D+00-0.861D-01-0.124D-01-0.290D-01 0.505D-01-0.527D-01 + Coeff-Com: 0.315D-01 0.209D-03-0.362D-01 0.316D-02 0.273D+00-0.152D+00 + Coeff-Com: -0.448D-01-0.345D+00 0.148D+00 0.412D+00-0.308D-01-0.241D+00 + Coeff-Com: 0.293D+01-0.192D+01 + Coeff: 0.102D+00-0.861D-01-0.124D-01-0.290D-01 0.505D-01-0.527D-01 + Coeff: 0.315D-01 0.209D-03-0.362D-01 0.316D-02 0.273D+00-0.152D+00 + Coeff: -0.448D-01-0.345D+00 0.148D+00 0.412D+00-0.308D-01-0.241D+00 + Coeff: 0.293D+01-0.192D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.86D-07 MaxDP=2.70D-05 DE=-3.78D-09 OVMax= 3.46D-05 + + Cycle 378 Pass 1 IDiag 3: + E= 89.1509514558629 Delta-E= 0.000000008036 Rises=F Damp=F + DIIS: error= 4.07D-06 at cycle 378 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.04D-06 + ErrMax= 4.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-09 BMatP= 3.34D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.661D+00-0.690D+00 0.768D-02-0.358D-02 0.474D-01-0.239D-01 + Coeff-Com: -0.405D-01 0.185D-01 0.906D-01-0.418D-01-0.488D-01-0.477D-01 + Coeff-Com: 0.311D+00-0.565D+00 0.155D+00 0.476D+00-0.736D-01-0.244D+00 + Coeff-Com: -0.949D+00 0.196D+01 + Coeff: 0.661D+00-0.690D+00 0.768D-02-0.358D-02 0.474D-01-0.239D-01 + Coeff: -0.405D-01 0.185D-01 0.906D-01-0.418D-01-0.488D-01-0.477D-01 + Coeff: 0.311D+00-0.565D+00 0.155D+00 0.476D+00-0.736D-01-0.244D+00 + Coeff: -0.949D+00 0.196D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.95D-07 MaxDP=1.83D-05 DE= 8.04D-09 OVMax= 1.62D-05 + + Cycle 379 Pass 1 IDiag 3: + E= 89.1509514603940 Delta-E= 0.000000004531 Rises=F Damp=F + DIIS: error= 4.09D-06 at cycle 379 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.07D-06 + ErrMax= 4.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-09 BMatP= 3.27D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.230D-01 0.513D-01-0.237D-01-0.467D-01 0.838D-01-0.121D+00 + Coeff-Com: 0.909D-01-0.144D-01 0.435D-01-0.634D-01 0.238D-01 0.240D+00 + Coeff-Com: -0.931D-01-0.393D+00 0.203D+00 0.279D+00-0.441D-01-0.201D+00 + Coeff-Com: -0.938D+00 0.195D+01 + Coeff: -0.230D-01 0.513D-01-0.237D-01-0.467D-01 0.838D-01-0.121D+00 + Coeff: 0.909D-01-0.144D-01 0.435D-01-0.634D-01 0.238D-01 0.240D+00 + Coeff: -0.931D-01-0.393D+00 0.203D+00 0.279D+00-0.441D-01-0.201D+00 + Coeff: -0.938D+00 0.195D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.09D-07 MaxDP=6.37D-06 DE= 4.53D-09 OVMax= 1.24D-05 + + Cycle 380 Pass 1 IDiag 3: + E= 89.1509514596855 Delta-E= -0.000000000708 Rises=F Damp=F + DIIS: error= 4.03D-06 at cycle 380 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.03D-06 + ErrMax= 4.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-09 BMatP= 3.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.241D+00-0.234D+00-0.868D-02-0.415D-01 0.802D-01-0.896D-01 + Coeff-Com: 0.431D-01-0.142D-02 0.660D-01-0.638D-01-0.306D-01 0.179D+00 + Coeff-Com: 0.385D-01-0.443D+00 0.173D+00 0.352D+00-0.512D-01-0.220D+00 + Coeff-Com: 0.962D+00 0.484D-01 + Coeff: 0.241D+00-0.234D+00-0.868D-02-0.415D-01 0.802D-01-0.896D-01 + Coeff: 0.431D-01-0.142D-02 0.660D-01-0.638D-01-0.306D-01 0.179D+00 + Coeff: 0.385D-01-0.443D+00 0.173D+00 0.352D+00-0.512D-01-0.220D+00 + Coeff: 0.962D+00 0.484D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.32D-07 MaxDP=9.50D-06 DE=-7.08D-10 OVMax= 1.24D-05 + + Cycle 381 Pass 1 IDiag 3: + E= 89.1509514566742 Delta-E= -0.000000003011 Rises=F Damp=F + DIIS: error= 4.04D-06 at cycle 381 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.03D-06 + ErrMax= 4.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-09 BMatP= 3.24D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.875D+00-0.921D+00 0.287D-01-0.113D-01 0.588D-01-0.317D-01 + Coeff-Com: -0.418D-01 0.220D-01 0.946D-01-0.535D-01-0.208D+00 0.306D-01 + Coeff-Com: 0.248D+00-0.382D+00 0.560D-01 0.524D+00-0.771D-01-0.222D+00 + Coeff-Com: 0.524D+01-0.423D+01 + Coeff: 0.875D+00-0.921D+00 0.287D-01-0.113D-01 0.588D-01-0.317D-01 + Coeff: -0.418D-01 0.220D-01 0.946D-01-0.535D-01-0.208D+00 0.306D-01 + Coeff: 0.248D+00-0.382D+00 0.560D-01 0.524D+00-0.771D-01-0.222D+00 + Coeff: 0.524D+01-0.423D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.63D-07 MaxDP=4.89D-05 DE=-3.01D-09 OVMax= 4.31D-05 + + Cycle 382 Pass 1 IDiag 3: + E= 89.1509514698937 Delta-E= 0.000000013220 Rises=F Damp=F + DIIS: error= 4.00D-06 at cycle 382 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.00D-06 + ErrMax= 4.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-09 BMatP= 3.27D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.465D+00-0.471D+00-0.247D-01 0.182D-01 0.100D+00-0.103D+00 + Coeff-Com: 0.156D-02-0.125D-02-0.124D-01 0.467D-01 0.127D+00 0.842D-01 + Coeff-Com: 0.215D+00-0.785D+00 0.279D+00 0.304D+00-0.747D-01-0.177D+00 + Coeff-Com: -0.488D+00 0.150D+01 + Coeff: 0.465D+00-0.471D+00-0.247D-01 0.182D-01 0.100D+00-0.103D+00 + Coeff: 0.156D-02-0.125D-02-0.124D-01 0.467D-01 0.127D+00 0.842D-01 + Coeff: 0.215D+00-0.785D+00 0.279D+00 0.304D+00-0.747D-01-0.177D+00 + Coeff: -0.488D+00 0.150D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.17D-08 MaxDP=5.70D-06 DE= 1.32D-08 OVMax= 7.82D-06 + + Cycle 383 Pass 1 IDiag 3: + E= 89.1509514704476 Delta-E= 0.000000000554 Rises=F Damp=F + DIIS: error= 3.94D-06 at cycle 383 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.94D-06 + ErrMax= 3.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-09 BMatP= 3.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.242D+00-0.243D+00 0.154D-01-0.704D-01 0.766D-01-0.699D-01 + Coeff-Com: 0.263D-01 0.148D-01 0.100D+00-0.112D+00-0.820D-01 0.116D+00 + Coeff-Com: -0.436D-01-0.213D+00 0.527D-01 0.455D+00-0.394D-01-0.236D+00 + Coeff-Com: -0.340D+00 0.135D+01 + Coeff: 0.242D+00-0.243D+00 0.154D-01-0.704D-01 0.766D-01-0.699D-01 + Coeff: 0.263D-01 0.148D-01 0.100D+00-0.112D+00-0.820D-01 0.116D+00 + Coeff: -0.436D-01-0.213D+00 0.527D-01 0.455D+00-0.394D-01-0.236D+00 + Coeff: -0.340D+00 0.135D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.75D-07 MaxDP=1.80D-05 DE= 5.54D-10 OVMax= 3.53D-05 + + Cycle 384 Pass 1 IDiag 3: + E= 89.1509514696163 Delta-E= -0.000000000831 Rises=F Damp=F + DIIS: error= 3.90D-06 at cycle 384 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.90D-06 + ErrMax= 3.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-09 BMatP= 3.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.905D-01-0.864D-01 0.237D-01-0.775D-01 0.585D-01-0.976D-01 + Coeff-Com: 0.681D-01 0.187D-01 0.150D+00-0.180D+00-0.830D-01-0.736D-01 + Coeff-Com: -0.806D-01 0.175D-01 0.994D-02 0.500D+00-0.314D-02-0.269D+00 + Coeff-Com: 0.242D+01-0.140D+01 + Coeff: 0.905D-01-0.864D-01 0.237D-01-0.775D-01 0.585D-01-0.976D-01 + Coeff: 0.681D-01 0.187D-01 0.150D+00-0.180D+00-0.830D-01-0.736D-01 + Coeff: -0.806D-01 0.175D-01 0.994D-02 0.500D+00-0.314D-02-0.269D+00 + Coeff: 0.242D+01-0.140D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.22D-07 MaxDP=2.29D-05 DE=-8.31D-10 OVMax= 2.83D-05 + + Cycle 385 Pass 1 IDiag 3: + E= 89.1509514750405 Delta-E= 0.000000005424 Rises=F Damp=F + DIIS: error= 3.91D-06 at cycle 385 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.90D-06 + ErrMax= 3.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-09 BMatP= 3.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.270D+00-0.268D+00 0.124D-02-0.713D-01 0.102D+00-0.110D+00 + Coeff-Com: 0.453D-01 0.811D-02 0.180D+00-0.159D+00-0.403D+00 0.494D+00 + Coeff-Com: 0.306D+00-0.661D+00 0.266D+00 0.265D+00-0.670D-01-0.211D+00 + Coeff-Com: -0.845D+00 0.186D+01 + Coeff: 0.270D+00-0.268D+00 0.124D-02-0.713D-01 0.102D+00-0.110D+00 + Coeff: 0.453D-01 0.811D-02 0.180D+00-0.159D+00-0.403D+00 0.494D+00 + Coeff: 0.306D+00-0.661D+00 0.266D+00 0.265D+00-0.670D-01-0.211D+00 + Coeff: -0.845D+00 0.186D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.27D-08 MaxDP=3.12D-06 DE= 5.42D-09 OVMax= 3.20D-06 + + Cycle 386 Pass 1 IDiag 3: + E= 89.1509514758336 Delta-E= 0.000000000793 Rises=F Damp=F + DIIS: error= 3.94D-06 at cycle 386 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.91D-06 + ErrMax= 3.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-09 BMatP= 3.14D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.247D+00-0.240D+00-0.251D-02-0.567D-01 0.931D-01-0.809D-01 + Coeff-Com: 0.265D-01 0.452D-02 0.531D-01-0.644D-01 0.157D-03 0.190D+00 + Coeff-Com: 0.248D-01-0.457D+00 0.146D+00 0.373D+00-0.412D-01-0.223D+00 + Coeff-Com: 0.218D+00 0.791D+00 + Coeff: 0.247D+00-0.240D+00-0.251D-02-0.567D-01 0.931D-01-0.809D-01 + Coeff: 0.265D-01 0.452D-02 0.531D-01-0.644D-01 0.157D-03 0.190D+00 + Coeff: 0.248D-01-0.457D+00 0.146D+00 0.373D+00-0.412D-01-0.223D+00 + Coeff: 0.218D+00 0.791D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.26D-07 MaxDP=1.59D-05 DE= 7.93D-10 OVMax= 1.96D-05 + + Cycle 387 Pass 1 IDiag 3: + E= 89.1509514714280 Delta-E= -0.000000004406 Rises=F Damp=F + DIIS: error= 3.91D-06 at cycle 387 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.91D-06 + ErrMax= 3.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-09 BMatP= 3.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.809D-01-0.653D-01-0.187D-01-0.118D-01 0.737D-01-0.913D-01 + Coeff-Com: 0.310D-01 0.194D-02-0.254D-01-0.143D-02 0.279D+00-0.188D-01 + Coeff-Com: -0.861D-01-0.441D+00 0.144D+00 0.407D+00-0.322D-01-0.233D+00 + Coeff-Com: 0.330D+01-0.229D+01 + Coeff: 0.809D-01-0.653D-01-0.187D-01-0.118D-01 0.737D-01-0.913D-01 + Coeff: 0.310D-01 0.194D-02-0.254D-01-0.143D-02 0.279D+00-0.188D-01 + Coeff: -0.861D-01-0.441D+00 0.144D+00 0.407D+00-0.322D-01-0.233D+00 + Coeff: 0.330D+01-0.229D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.34D-07 MaxDP=3.85D-05 DE=-4.41D-09 OVMax= 4.40D-05 + + Cycle 388 Pass 1 IDiag 3: + E= 89.1509514817817 Delta-E= 0.000000010354 Rises=F Damp=F + DIIS: error= 3.90D-06 at cycle 388 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.90D-06 + ErrMax= 3.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-09 BMatP= 3.18D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.621D+00-0.654D+00 0.198D-01-0.425D-02 0.625D-01-0.450D-01 + Coeff-Com: -0.551D-01 0.348D-01 0.110D+00-0.772D-01-0.415D-01 0.111D+00 + Coeff-Com: 0.820D-01-0.460D+00 0.116D+00 0.475D+00-0.562D-01-0.249D+00 + Coeff-Com: -0.665D+00 0.168D+01 + Coeff: 0.621D+00-0.654D+00 0.198D-01-0.425D-02 0.625D-01-0.450D-01 + Coeff: -0.551D-01 0.348D-01 0.110D+00-0.772D-01-0.415D-01 0.111D+00 + Coeff: 0.820D-01-0.460D+00 0.116D+00 0.475D+00-0.562D-01-0.249D+00 + Coeff: -0.665D+00 0.168D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.24D-07 MaxDP=2.08D-05 DE= 1.04D-08 OVMax= 1.87D-05 + + Cycle 389 Pass 1 IDiag 3: + E= 89.1509514861200 Delta-E= 0.000000004338 Rises=F Damp=F + DIIS: error= 3.90D-06 at cycle 389 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.90D-06 + ErrMax= 3.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-09 BMatP= 3.09D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.146D+00-0.125D+00-0.207D-01-0.589D-01 0.109D+00-0.112D+00 + Coeff-Com: 0.568D-01-0.340D-02 0.520D-01-0.647D-01-0.578D-01 0.240D+00 + Coeff-Com: 0.177D+00-0.617D+00 0.224D+00 0.302D+00-0.394D-01-0.218D+00 + Coeff-Com: -0.641D+00 0.165D+01 + Coeff: 0.146D+00-0.125D+00-0.207D-01-0.589D-01 0.109D+00-0.112D+00 + Coeff: 0.568D-01-0.340D-02 0.520D-01-0.647D-01-0.578D-01 0.240D+00 + Coeff: 0.177D+00-0.617D+00 0.224D+00 0.302D+00-0.394D-01-0.218D+00 + Coeff: -0.641D+00 0.165D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.26D-07 MaxDP=7.20D-06 DE= 4.34D-09 OVMax= 1.47D-05 + + Cycle 390 Pass 1 IDiag 3: + E= 89.1509514849431 Delta-E= -0.000000001177 Rises=F Damp=F + DIIS: error= 3.83D-06 at cycle 390 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.83D-06 + ErrMax= 3.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-09 BMatP= 3.06D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.271D+00-0.264D+00-0.866D-02-0.481D-01 0.966D-01-0.913D-01 + Coeff-Com: 0.269D-01 0.676D-02 0.664D-01-0.694D-01-0.480D-01 0.202D+00 + Coeff-Com: 0.142D+00-0.563D+00 0.188D+00 0.353D+00-0.421D-01-0.229D+00 + Coeff-Com: 0.109D+01-0.817D-01 + Coeff: 0.271D+00-0.264D+00-0.866D-02-0.481D-01 0.966D-01-0.913D-01 + Coeff: 0.269D-01 0.676D-02 0.664D-01-0.694D-01-0.480D-01 0.202D+00 + Coeff: 0.142D+00-0.563D+00 0.188D+00 0.353D+00-0.421D-01-0.229D+00 + Coeff: 0.109D+01-0.817D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.38D-08 MaxDP=6.28D-06 DE=-1.18D-09 OVMax= 6.57D-06 + + Cycle 391 Pass 1 IDiag 1: + E= 89.1509514832478 Delta-E= -0.000000001695 Rises=F Damp=F + DIIS: error= 3.86D-06 at cycle 391 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.83D-06 + ErrMax= 3.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-09 BMatP= 3.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.452D+00-0.460D+00 0.912D-02-0.547D-01 0.105D+00-0.845D-01 + Coeff-Com: 0.491D-02 0.105D-01 0.826D-01-0.735D-01-0.123D+00 0.332D+00 + Coeff-Com: -0.101D+00-0.327D+00 0.916D-01 0.402D+00-0.558D-01-0.219D+00 + Coeff-Com: 0.252D+01-0.151D+01 + Coeff: 0.452D+00-0.460D+00 0.912D-02-0.547D-01 0.105D+00-0.845D-01 + Coeff: 0.491D-02 0.105D-01 0.826D-01-0.735D-01-0.123D+00 0.332D+00 + Coeff: -0.101D+00-0.327D+00 0.916D-01 0.402D+00-0.558D-01-0.219D+00 + Coeff: 0.252D+01-0.151D+01 + RMSDP=6.75D-08 MaxDP=4.52D-06 DE=-1.70D-09 OVMax= 6.57D-06 + + Cycle 392 Pass 1 IDiag 3: + E= 89.1509514835589 Delta-E= 0.000000000311 Rises=F Damp=F + DIIS: error= 3.81D-06 at cycle 392 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.81D-06 + ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-09 BMatP= 3.09D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.313D+00-0.311D+00 0.242D-02-0.636D-01 0.994D-01-0.814D-01 + Coeff-Com: 0.228D-01 0.642D-02 0.667D-01-0.782D-01-0.533D-01 0.204D+00 + Coeff-Com: 0.605D-01-0.454D+00 0.149D+00 0.371D+00-0.316D-01-0.231D+00 + Coeff-Com: 0.628D+00 0.381D+00 + Coeff: 0.313D+00-0.311D+00 0.242D-02-0.636D-01 0.994D-01-0.814D-01 + Coeff: 0.228D-01 0.642D-02 0.667D-01-0.782D-01-0.533D-01 0.204D+00 + Coeff: 0.605D-01-0.454D+00 0.149D+00 0.371D+00-0.316D-01-0.231D+00 + Coeff: 0.628D+00 0.381D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.15D-07 MaxDP=1.66D-05 DE= 3.11D-10 OVMax= 1.68D-05 + + Cycle 393 Pass 1 IDiag 3: + E= 89.1509514790059 Delta-E= -0.000000004553 Rises=F Damp=F + DIIS: error= 3.83D-06 at cycle 393 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.81D-06 + ErrMax= 3.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-09 BMatP= 3.09D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.215D+00-0.205D+00-0.309D-01 0.293D-02 0.958D-01-0.119D+00 + Coeff-Com: 0.326D-01-0.261D-03 0.324D-01-0.137D-01 0.280D-02 0.276D-01 + Coeff-Com: 0.377D+00-0.809D+00 0.285D+00 0.349D+00-0.492D-01-0.198D+00 + Coeff-Com: 0.458D+01-0.358D+01 + Coeff: 0.215D+00-0.205D+00-0.309D-01 0.293D-02 0.958D-01-0.119D+00 + Coeff: 0.326D-01-0.261D-03 0.324D-01-0.137D-01 0.280D-02 0.276D-01 + Coeff: 0.377D+00-0.809D+00 0.285D+00 0.349D+00-0.492D-01-0.198D+00 + Coeff: 0.458D+01-0.358D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.61D-07 MaxDP=5.71D-05 DE=-4.55D-09 OVMax= 6.18D-05 + + Cycle 394 Pass 1 IDiag 3: + E= 89.1509514946702 Delta-E= 0.000000015664 Rises=F Damp=F + DIIS: error= 3.78D-06 at cycle 394 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.78D-06 + ErrMax= 3.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-09 BMatP= 3.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.507D+00-0.531D+00 0.119D-01-0.459D-02 0.708D-01-0.661D-01 + Coeff-Com: -0.286D-01 0.234D-01 0.943D-01-0.551D-01-0.680D-01 0.105D+00 + Coeff-Com: 0.737D-01-0.428D+00 0.122D+00 0.457D+00-0.624D-01-0.230D+00 + Coeff-Com: -0.327D+00 0.134D+01 + Coeff: 0.507D+00-0.531D+00 0.119D-01-0.459D-02 0.708D-01-0.661D-01 + Coeff: -0.286D-01 0.234D-01 0.943D-01-0.551D-01-0.680D-01 0.105D+00 + Coeff: 0.737D-01-0.428D+00 0.122D+00 0.457D+00-0.624D-01-0.230D+00 + Coeff: -0.327D+00 0.134D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.24D-07 MaxDP=9.89D-06 DE= 1.57D-08 OVMax= 9.64D-06 + + Cycle 395 Pass 1 IDiag 3: + E= 89.1509514965246 Delta-E= 0.000000001854 Rises=F Damp=F + DIIS: error= 3.73D-06 at cycle 395 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.73D-06 + ErrMax= 3.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-09 BMatP= 3.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.205D+00-0.195D+00-0.820D-02-0.545D-01 0.101D+00-0.987D-01 + Coeff-Com: 0.395D-01 0.349D-02 0.559D-01-0.717D-01-0.439D-01 0.227D+00 + Coeff-Com: 0.822D-01-0.508D+00 0.166D+00 0.356D+00-0.229D-01-0.244D+00 + Coeff-Com: -0.211D+00 0.122D+01 + Coeff: 0.205D+00-0.195D+00-0.820D-02-0.545D-01 0.101D+00-0.987D-01 + Coeff: 0.395D-01 0.349D-02 0.559D-01-0.717D-01-0.439D-01 0.227D+00 + Coeff: 0.822D-01-0.508D+00 0.166D+00 0.356D+00-0.229D-01-0.244D+00 + Coeff: -0.211D+00 0.122D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.93D-07 MaxDP=1.27D-05 DE= 1.85D-09 OVMax= 2.48D-05 + + Cycle 396 Pass 1 IDiag 3: + E= 89.1509514949821 Delta-E= -0.000000001543 Rises=F Damp=F + DIIS: error= 3.73D-06 at cycle 396 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.73D-06 + ErrMax= 3.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-09 BMatP= 2.99D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.131D+00 0.159D+00-0.289D-01-0.244D-01 0.764D-01-0.132D+00 + Coeff-Com: 0.745D-01 0.709D-02 0.949D-01-0.115D+00-0.451D-01 0.285D-01 + Coeff-Com: 0.216D+00-0.501D+00 0.213D+00 0.361D+00 0.404D-02-0.271D+00 + Coeff-Com: 0.298D+01-0.197D+01 + Coeff: -0.131D+00 0.159D+00-0.289D-01-0.244D-01 0.764D-01-0.132D+00 + Coeff: 0.745D-01 0.709D-02 0.949D-01-0.115D+00-0.451D-01 0.285D-01 + Coeff: 0.216D+00-0.501D+00 0.213D+00 0.361D+00 0.404D-02-0.271D+00 + Coeff: 0.298D+01-0.197D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.03D-07 MaxDP=2.91D-05 DE=-1.54D-09 OVMax= 3.21D-05 + + Cycle 397 Pass 1 IDiag 3: + E= 89.1509515015814 Delta-E= 0.000000006599 Rises=F Damp=F + DIIS: error= 3.73D-06 at cycle 397 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.73D-06 + ErrMax= 3.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-09 BMatP= 3.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.522D+00-0.544D+00 0.125D-01-0.361D-01 0.976D-01-0.615D-01 + Coeff-Com: -0.419D-01 0.251D-01 0.133D+00-0.939D-01-0.269D+00 0.486D+00 + Coeff-Com: 0.120D+00-0.619D+00 0.157D+00 0.438D+00-0.803D-01-0.260D+00 + Coeff-Com: -0.921D+00 0.193D+01 + Coeff: 0.522D+00-0.544D+00 0.125D-01-0.361D-01 0.976D-01-0.615D-01 + Coeff: -0.419D-01 0.251D-01 0.133D+00-0.939D-01-0.269D+00 0.486D+00 + Coeff: 0.120D+00-0.619D+00 0.157D+00 0.438D+00-0.803D-01-0.260D+00 + Coeff: -0.921D+00 0.193D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.99D-07 MaxDP=1.81D-05 DE= 6.60D-09 OVMax= 1.57D-05 + + Cycle 398 Pass 1 IDiag 3: + E= 89.1509515058851 Delta-E= 0.000000004304 Rises=F Damp=F + DIIS: error= 3.70D-06 at cycle 398 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.70D-06 + ErrMax= 3.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-09 BMatP= 2.97D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.201D+00-0.183D+00-0.168D-01-0.560D-01 0.113D+00-0.109D+00 + Coeff-Com: 0.512D-01-0.447D-02 0.208D-01-0.414D-01-0.584D-02 0.268D+00 + Coeff-Com: -0.379D-01-0.427D+00 0.149D+00 0.333D+00-0.229D-01-0.242D+00 + Coeff-Com: -0.104D+00 0.111D+01 + Coeff: 0.201D+00-0.183D+00-0.168D-01-0.560D-01 0.113D+00-0.109D+00 + Coeff: 0.512D-01-0.447D-02 0.208D-01-0.414D-01-0.584D-02 0.268D+00 + Coeff: -0.379D-01-0.427D+00 0.149D+00 0.333D+00-0.229D-01-0.242D+00 + Coeff: -0.104D+00 0.111D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.87D-07 MaxDP=1.24D-05 DE= 4.30D-09 OVMax= 1.75D-05 + + Cycle 399 Pass 1 IDiag 3: + E= 89.1509515030111 Delta-E= -0.000000002874 Rises=F Damp=F + DIIS: error= 3.70D-06 at cycle 399 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.70D-06 + ErrMax= 3.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-09 BMatP= 2.94D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.175D+00-0.155D+00-0.212D-01-0.493D-01 0.112D+00-0.113D+00 + Coeff-Com: 0.540D-01-0.672D-02 0.132D-01-0.323D-01 0.141D-01 0.266D+00 + Coeff-Com: -0.366D-01-0.447D+00 0.152D+00 0.334D+00-0.260D-01-0.244D+00 + Coeff-Com: 0.129D+01-0.284D+00 + Coeff: 0.175D+00-0.155D+00-0.212D-01-0.493D-01 0.112D+00-0.113D+00 + Coeff: 0.540D-01-0.672D-02 0.132D-01-0.323D-01 0.141D-01 0.266D+00 + Coeff: -0.366D-01-0.447D+00 0.152D+00 0.334D+00-0.260D-01-0.244D+00 + Coeff: 0.129D+01-0.284D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.65D-08 MaxDP=1.82D-06 DE=-2.87D-09 OVMax= 3.53D-06 + + Cycle 400 Pass 1 IDiag 3: + E= 89.1509515035023 Delta-E= 0.000000000491 Rises=F Damp=F + DIIS: error= 3.71D-06 at cycle 400 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.70D-06 + ErrMax= 3.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-09 BMatP= 2.96D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.416D+00-0.423D+00 0.120D-01-0.651D-01 0.951D-01-0.693D-01 + Coeff-Com: 0.851D-02 0.145D-01 0.775D-01-0.951D-01-0.867D-01 0.178D+00 + Coeff-Com: 0.141D+00-0.512D+00 0.138D+00 0.443D+00-0.355D-01-0.248D+00 + Coeff-Com: -0.620D+00 0.163D+01 + Coeff: 0.416D+00-0.423D+00 0.120D-01-0.651D-01 0.951D-01-0.693D-01 + Coeff: 0.851D-02 0.145D-01 0.775D-01-0.951D-01-0.867D-01 0.178D+00 + Coeff: 0.141D+00-0.512D+00 0.138D+00 0.443D+00-0.355D-01-0.248D+00 + Coeff: -0.620D+00 0.163D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.61D-07 MaxDP=1.01D-05 DE= 4.91D-10 OVMax= 1.93D-05 + + Cycle 401 Pass 1 IDiag 3: + E= 89.1509515011157 Delta-E= -0.000000002387 Rises=F Damp=F + DIIS: error= 3.68D-06 at cycle 401 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.68D-06 + ErrMax= 3.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-09 BMatP= 2.95D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.701D+00-0.741D+00 0.498D-01-0.619D-01 0.658D-01-0.227D-01 + Coeff-Com: -0.569D-01 0.455D-01 0.161D+00-0.153D+00-0.202D+00 0.462D-01 + Coeff-Com: 0.190D+00-0.409D+00 0.154D+00 0.523D+00-0.391D-01-0.262D+00 + Coeff-Com: 0.372D+01-0.271D+01 + Coeff: 0.701D+00-0.741D+00 0.498D-01-0.619D-01 0.658D-01-0.227D-01 + Coeff: -0.569D-01 0.455D-01 0.161D+00-0.153D+00-0.202D+00 0.462D-01 + Coeff: 0.190D+00-0.409D+00 0.154D+00 0.523D+00-0.391D-01-0.262D+00 + Coeff: 0.372D+01-0.271D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.75D-07 MaxDP=3.51D-05 DE=-2.39D-09 OVMax= 3.73D-05 + + Cycle 402 Pass 1 IDiag 3: + E= 89.1509515098342 Delta-E= 0.000000008718 Rises=F Damp=F + DIIS: error= 3.66D-06 at cycle 402 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.66D-06 + ErrMax= 3.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-09 BMatP= 2.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.414D+00-0.416D+00-0.277D-01 0.680D-02 0.101D+00-0.104D+00 + Coeff-Com: 0.116D-01 0.245D-02 0.619D-02 0.505D-02 0.120D+00 0.103D+00 + Coeff-Com: 0.289D+00-0.867D+00 0.245D+00 0.406D+00-0.633D-01-0.241D+00 + Coeff-Com: -0.685D+00 0.169D+01 + Coeff: 0.414D+00-0.416D+00-0.277D-01 0.680D-02 0.101D+00-0.104D+00 + Coeff: 0.116D-01 0.245D-02 0.619D-02 0.505D-02 0.120D+00 0.103D+00 + Coeff: 0.289D+00-0.867D+00 0.245D+00 0.406D+00-0.633D-01-0.241D+00 + Coeff: -0.685D+00 0.169D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.10D-07 MaxDP=7.45D-06 DE= 8.72D-09 OVMax= 1.34D-05 + + Cycle 403 Pass 1 IDiag 3: + E= 89.1509515119960 Delta-E= 0.000000002162 Rises=F Damp=F + DIIS: error= 3.66D-06 at cycle 403 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.66D-06 + ErrMax= 3.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-09 BMatP= 2.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.451D+00-0.462D+00 0.264D-01-0.851D-01 0.960D-01-0.624D-01 + Coeff-Com: -0.368D-03 0.272D-01 0.101D+00-0.120D+00-0.809D-01 0.245D+00 + Coeff-Com: -0.171D+00-0.181D+00 0.465D-01 0.447D+00-0.252D-01-0.263D+00 + Coeff-Com: -0.742D+00 0.175D+01 + Coeff: 0.451D+00-0.462D+00 0.264D-01-0.851D-01 0.960D-01-0.624D-01 + Coeff: -0.368D-03 0.272D-01 0.101D+00-0.120D+00-0.809D-01 0.245D+00 + Coeff: -0.171D+00-0.181D+00 0.465D-01 0.447D+00-0.252D-01-0.263D+00 + Coeff: -0.742D+00 0.175D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.65D-07 MaxDP=8.94D-06 DE= 2.16D-09 OVMax= 1.69D-05 + + Cycle 404 Pass 1 IDiag 3: + E= 89.1509515125863 Delta-E= 0.000000000590 Rises=F Damp=F + DIIS: error= 3.63D-06 at cycle 404 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.63D-06 + ErrMax= 3.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-09 BMatP= 2.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.449D+00-0.459D+00 0.156D-01-0.641D-01 0.957D-01-0.688D-01 + Coeff-Com: -0.192D-03 0.233D-01 0.710D-01-0.875D-01 0.487D-02 0.183D+00 + Coeff-Com: -0.759D-01-0.339D+00 0.886D-01 0.449D+00-0.316D-01-0.267D+00 + Coeff-Com: 0.141D+01-0.402D+00 + Coeff: 0.449D+00-0.459D+00 0.156D-01-0.641D-01 0.957D-01-0.688D-01 + Coeff: -0.192D-03 0.233D-01 0.710D-01-0.875D-01 0.487D-02 0.183D+00 + Coeff: -0.759D-01-0.339D+00 0.886D-01 0.449D+00-0.316D-01-0.267D+00 + Coeff: 0.141D+01-0.402D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.88D-08 MaxDP=5.63D-06 DE= 5.90D-10 OVMax= 5.29D-06 + + Cycle 405 Pass 1 IDiag 3: + E= 89.1509515110147 Delta-E= -0.000000001572 Rises=F Damp=F + DIIS: error= 3.65D-06 at cycle 405 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.63D-06 + ErrMax= 3.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-09 BMatP= 2.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.360D+00-0.354D+00-0.160D-01-0.456D-01 0.119D+00-0.104D+00 + Coeff-Com: 0.274D-01-0.180D-02 0.547D-01-0.472D-01-0.130D+00 0.356D+00 + Coeff-Com: 0.124D+00-0.613D+00 0.175D+00 0.358D+00-0.558D-01-0.216D+00 + Coeff-Com: 0.162D+01-0.610D+00 + Coeff: 0.360D+00-0.354D+00-0.160D-01-0.456D-01 0.119D+00-0.104D+00 + Coeff: 0.274D-01-0.180D-02 0.547D-01-0.472D-01-0.130D+00 0.356D+00 + Coeff: 0.124D+00-0.613D+00 0.175D+00 0.358D+00-0.558D-01-0.216D+00 + Coeff: 0.162D+01-0.610D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.82D-07 MaxDP=1.19D-05 DE=-1.57D-09 OVMax= 1.90D-05 + + Cycle 406 Pass 1 IDiag 3: + E= 89.1509515094385 Delta-E= -0.000000001576 Rises=F Damp=F + DIIS: error= 3.64D-06 at cycle 406 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.64D-06 + ErrMax= 3.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-09 BMatP= 2.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.348D+00-0.340D+00-0.190D-01-0.451D-01 0.116D+00-0.105D+00 + Coeff-Com: 0.322D-01-0.875D-03 0.642D-01-0.701D-01-0.140D+00 0.320D+00 + Coeff-Com: 0.272D+00-0.722D+00 0.203D+00 0.371D+00-0.366D-01-0.258D+00 + Coeff-Com: 0.221D+01-0.120D+01 + Coeff: 0.348D+00-0.340D+00-0.190D-01-0.451D-01 0.116D+00-0.105D+00 + Coeff: 0.322D-01-0.875D-03 0.642D-01-0.701D-01-0.140D+00 0.320D+00 + Coeff: 0.272D+00-0.722D+00 0.203D+00 0.371D+00-0.366D-01-0.258D+00 + Coeff: 0.221D+01-0.120D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.78D-07 MaxDP=1.58D-05 DE=-1.58D-09 OVMax= 2.08D-05 + + Cycle 407 Pass 1 IDiag 3: + E= 89.1509515092685 Delta-E= -0.000000000170 Rises=F Damp=F + DIIS: error= 3.66D-06 at cycle 407 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.64D-06 + ErrMax= 3.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-09 BMatP= 2.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.289D+00-0.285D+00 0.397D-02-0.691D-01 0.985D-01-0.852D-01 + Coeff-Com: 0.325D-01 0.769D-02 0.695D-01-0.946D-01-0.619D-01 0.213D+00 + Coeff-Com: 0.485D-01-0.420D+00 0.124D+00 0.379D+00-0.221D-01-0.236D+00 + Coeff-Com: 0.962D+00 0.458D-01 + Coeff: 0.289D+00-0.285D+00 0.397D-02-0.691D-01 0.985D-01-0.852D-01 + Coeff: 0.325D-01 0.769D-02 0.695D-01-0.946D-01-0.619D-01 0.213D+00 + Coeff: 0.485D-01-0.420D+00 0.124D+00 0.379D+00-0.221D-01-0.236D+00 + Coeff: 0.962D+00 0.458D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.24D-07 MaxDP=2.05D-05 DE=-1.70D-10 OVMax= 3.29D-05 + + Cycle 408 Pass 1 IDiag 3: + E= 89.1509515055104 Delta-E= -0.000000003758 Rises=F Damp=F + DIIS: error= 3.66D-06 at cycle 408 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.66D-06 + ErrMax= 3.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-09 BMatP= 2.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.493D+00-0.495D+00-0.409D-02-0.543D-01 0.121D+00-0.758D-01 + Coeff-Com: -0.116D-01 0.224D-01 0.101D-01-0.369D-01 0.121D-01 0.267D+00 + Coeff-Com: -0.481D-01-0.435D+00 0.984D-01 0.414D+00-0.202D-01-0.266D+00 + Coeff-Com: 0.213D+01-0.112D+01 + Coeff: 0.493D+00-0.495D+00-0.409D-02-0.543D-01 0.121D+00-0.758D-01 + Coeff: -0.116D-01 0.224D-01 0.101D-01-0.369D-01 0.121D-01 0.267D+00 + Coeff: -0.481D-01-0.435D+00 0.984D-01 0.414D+00-0.202D-01-0.266D+00 + Coeff: 0.213D+01-0.112D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.38D-07 MaxDP=2.88D-05 DE=-3.76D-09 OVMax= 4.90D-05 + + Cycle 409 Pass 1 IDiag 3: + E= 89.1509515091102 Delta-E= 0.000000003600 Rises=F Damp=F + DIIS: error= 3.69D-06 at cycle 409 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.66D-06 + ErrMax= 3.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-09 BMatP= 2.95D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.392D+00-0.387D+00-0.337D-02-0.655D-01 0.120D+00-0.113D+00 + Coeff-Com: 0.385D-01 0.136D-01 0.768D-01-0.994D-01-0.144D+00 0.261D+00 + Coeff-Com: 0.146D+00-0.505D+00 0.124D+00 0.413D+00-0.168D-01-0.259D+00 + Coeff-Com: -0.247D+00 0.126D+01 + Coeff: 0.392D+00-0.387D+00-0.337D-02-0.655D-01 0.120D+00-0.113D+00 + Coeff: 0.385D-01 0.136D-01 0.768D-01-0.994D-01-0.144D+00 0.261D+00 + Coeff: 0.146D+00-0.505D+00 0.124D+00 0.413D+00-0.168D-01-0.259D+00 + Coeff: -0.247D+00 0.126D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.15D-07 MaxDP=7.95D-06 DE= 3.60D-09 OVMax= 1.07D-05 + + Cycle 410 Pass 1 IDiag 3: + E= 89.1509515066527 Delta-E= -0.000000002457 Rises=F Damp=F + DIIS: error= 3.70D-06 at cycle 410 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.69D-06 + ErrMax= 3.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-09 BMatP= 2.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.368D+00-0.363D+00-0.495D-02-0.566D-01 0.115D+00-0.130D+00 + Coeff-Com: 0.538D-01 0.136D-01 0.888D-01-0.108D+00-0.195D+00 0.218D+00 + Coeff-Com: 0.218D+00-0.476D+00 0.918D-01 0.416D+00-0.103D-01-0.249D+00 + Coeff-Com: 0.231D+01-0.130D+01 + Coeff: 0.368D+00-0.363D+00-0.495D-02-0.566D-01 0.115D+00-0.130D+00 + Coeff: 0.538D-01 0.136D-01 0.888D-01-0.108D+00-0.195D+00 0.218D+00 + Coeff: 0.218D+00-0.476D+00 0.918D-01 0.416D+00-0.103D-01-0.249D+00 + Coeff: 0.231D+01-0.130D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.63D-08 MaxDP=5.96D-06 DE=-2.46D-09 OVMax= 9.29D-06 + + Cycle 411 Pass 1 IDiag 3: + E= 89.1509515083553 Delta-E= 0.000000001703 Rises=F Damp=F + DIIS: error= 3.69D-06 at cycle 411 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.69D-06 + ErrMax= 3.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-09 BMatP= 2.94D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.489D+00-0.512D+00 0.222D-01-0.383D-01 0.433D-01-0.859D-02 + Coeff-Com: -0.245D-01 0.134D-01 0.934D-01-0.928D-01-0.191D+00-0.361D-01 + Coeff-Com: 0.537D+00-0.634D+00 0.197D+00 0.392D+00-0.771D-02-0.253D+00 + Coeff-Com: -0.516D+01 0.617D+01 + Coeff: 0.489D+00-0.512D+00 0.222D-01-0.383D-01 0.433D-01-0.859D-02 + Coeff: -0.245D-01 0.134D-01 0.934D-01-0.928D-01-0.191D+00-0.361D-01 + Coeff: 0.537D+00-0.634D+00 0.197D+00 0.392D+00-0.771D-02-0.253D+00 + Coeff: -0.516D+01 0.617D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.76D-07 MaxDP=3.06D-05 DE= 1.70D-09 OVMax= 3.89D-05 + + Cycle 412 Pass 1 IDiag 3: + E= 89.1509515159223 Delta-E= 0.000000007567 Rises=F Damp=F + DIIS: error= 3.60D-06 at cycle 412 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.60D-06 + ErrMax= 3.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-09 BMatP= 2.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.135D+00-0.128D+00-0.152D-01-0.898D-02 0.783D-01-0.901D-01 + Coeff-Com: 0.209D-01-0.106D-01 0.510D-01-0.444D-01-0.545D-01 0.182D+00 + Coeff-Com: 0.133D+00-0.459D+00 0.935D-01 0.373D+00-0.295D-01-0.234D+00 + Coeff-Com: -0.884D+00 0.189D+01 + Coeff: 0.135D+00-0.128D+00-0.152D-01-0.898D-02 0.783D-01-0.901D-01 + Coeff: 0.209D-01-0.106D-01 0.510D-01-0.444D-01-0.545D-01 0.182D+00 + Coeff: 0.133D+00-0.459D+00 0.935D-01 0.373D+00-0.295D-01-0.234D+00 + Coeff: -0.884D+00 0.189D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.92D-07 MaxDP=3.02D-05 DE= 7.57D-09 OVMax= 4.22D-05 + + Cycle 413 Pass 1 IDiag 3: + E= 89.1509515190601 Delta-E= 0.000000003138 Rises=F Damp=F + DIIS: error= 3.56D-06 at cycle 413 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.56D-06 + ErrMax= 3.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-09 BMatP= 2.87D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.281D+00-0.281D+00-0.673D-03-0.396D-01 0.823D-01-0.680D-01 + Coeff-Com: 0.914D-02 0.406D-02 0.549D-01-0.617D-01-0.344D-01 0.191D+00 + Coeff-Com: 0.122D+00-0.504D+00 0.122D+00 0.368D+00-0.210D-01-0.234D+00 + Coeff-Com: 0.497D+00 0.512D+00 + Coeff: 0.281D+00-0.281D+00-0.673D-03-0.396D-01 0.823D-01-0.680D-01 + Coeff: 0.914D-02 0.406D-02 0.549D-01-0.617D-01-0.344D-01 0.191D+00 + Coeff: 0.122D+00-0.504D+00 0.122D+00 0.368D+00-0.210D-01-0.234D+00 + Coeff: 0.497D+00 0.512D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.23D-07 MaxDP=1.23D-05 DE= 3.14D-09 OVMax= 2.01D-05 + + Cycle 414 Pass 1 IDiag 3: + E= 89.1509515145544 Delta-E= -0.000000004506 Rises=F Damp=F + DIIS: error= 3.60D-06 at cycle 414 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.56D-06 + ErrMax= 3.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 2.86D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.294D+00-0.301D+00 0.698D-02-0.318D-01 0.554D-01-0.308D-01 + Coeff-Com: -0.174D-01 0.114D-01 0.513D-01-0.486D-01 0.422D-01 0.955D-01 + Coeff-Com: 0.149D+00-0.541D+00 0.133D+00 0.351D+00-0.167D-01-0.210D+00 + Coeff-Com: 0.182D+01-0.810D+00 + Coeff: 0.294D+00-0.301D+00 0.698D-02-0.318D-01 0.554D-01-0.308D-01 + Coeff: -0.174D-01 0.114D-01 0.513D-01-0.486D-01 0.422D-01 0.955D-01 + Coeff: 0.149D+00-0.541D+00 0.133D+00 0.351D+00-0.167D-01-0.210D+00 + Coeff: 0.182D+01-0.810D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.04D-07 MaxDP=1.86D-05 DE=-4.51D-09 OVMax= 2.69D-05 + + Cycle 415 Pass 1 IDiag 3: + E= 89.1509515187890 Delta-E= 0.000000004235 Rises=F Damp=F + DIIS: error= 3.56D-06 at cycle 415 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.56D-06 + ErrMax= 3.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-09 BMatP= 2.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.238D+00-0.239D+00 0.442D-02-0.380D-01 0.720D-01-0.707D-01 + Coeff-Com: 0.155D-01 0.631D-02 0.656D-01-0.653D-01-0.213D-01 0.175D+00 + Coeff-Com: 0.116D+00-0.490D+00 0.973D-01 0.354D+00-0.547D-02-0.222D+00 + Coeff-Com: -0.588D+00 0.160D+01 + Coeff: 0.238D+00-0.239D+00 0.442D-02-0.380D-01 0.720D-01-0.707D-01 + Coeff: 0.155D-01 0.631D-02 0.656D-01-0.653D-01-0.213D-01 0.175D+00 + Coeff: 0.116D+00-0.490D+00 0.973D-01 0.354D+00-0.547D-02-0.222D+00 + Coeff: -0.588D+00 0.160D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.99D-07 MaxDP=1.30D-05 DE= 4.23D-09 OVMax= 1.99D-05 + + Cycle 416 Pass 1 IDiag 3: + E= 89.1509515177686 Delta-E= -0.000000001020 Rises=F Damp=F + DIIS: error= 3.57D-06 at cycle 416 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.56D-06 + ErrMax= 3.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 2.87D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.257D+00-0.258D+00-0.226D-02-0.262D-01 0.781D-01-0.895D-01 + Coeff-Com: 0.236D-01 0.447D-02 0.641D-01-0.646D-01-0.565D-02 0.172D+00 + Coeff-Com: 0.937D-01-0.469D+00 0.773D-01 0.375D+00-0.730D-02-0.232D+00 + Coeff-Com: 0.216D+01-0.115D+01 + Coeff: 0.257D+00-0.258D+00-0.226D-02-0.262D-01 0.781D-01-0.895D-01 + Coeff: 0.236D-01 0.447D-02 0.641D-01-0.646D-01-0.565D-02 0.172D+00 + Coeff: 0.937D-01-0.469D+00 0.773D-01 0.375D+00-0.730D-02-0.232D+00 + Coeff: 0.216D+01-0.115D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.39D-07 MaxDP=2.48D-05 DE=-1.02D-09 OVMax= 3.68D-05 + + Cycle 417 Pass 1 IDiag 3: + E= 89.1509515165662 Delta-E= -0.000000001202 Rises=F Damp=F + DIIS: error= 3.58D-06 at cycle 417 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.57D-06 + ErrMax= 3.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-09 BMatP= 2.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.413D+00-0.416D+00 0.397D-02-0.618D-01 0.105D+00-0.569D-01 + Coeff-Com: -0.136D-01 0.173D-01 0.344D-01-0.404D-01-0.558D-01 0.261D+00 + Coeff-Com: 0.124D+00-0.571D+00 0.140D+00 0.360D+00-0.219D-01-0.230D+00 + Coeff-Com: -0.348D+00 0.136D+01 + Coeff: 0.413D+00-0.416D+00 0.397D-02-0.618D-01 0.105D+00-0.569D-01 + Coeff: -0.136D-01 0.173D-01 0.344D-01-0.404D-01-0.558D-01 0.261D+00 + Coeff: 0.124D+00-0.571D+00 0.140D+00 0.360D+00-0.219D-01-0.230D+00 + Coeff: -0.348D+00 0.136D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.05D-07 MaxDP=1.58D-05 DE=-1.20D-09 OVMax= 1.48D-05 + + Cycle 418 Pass 1 IDiag 3: + E= 89.1509515124826 Delta-E= -0.000000004084 Rises=F Damp=F + DIIS: error= 3.60D-06 at cycle 418 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.58D-06 + ErrMax= 3.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-09 BMatP= 2.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.589D+00-0.606D+00 0.413D-02-0.443D-01 0.100D+00 0.252D-03 + Coeff-Com: -0.935D-01 0.340D-01 0.127D-01 0.692D-02-0.657D-01 0.285D+00 + Coeff-Com: 0.269D+00-0.775D+00 0.184D+00 0.338D+00-0.141D-01-0.235D+00 + Coeff-Com: 0.324D+01-0.223D+01 + Coeff: 0.589D+00-0.606D+00 0.413D-02-0.443D-01 0.100D+00 0.252D-03 + Coeff: -0.935D-01 0.340D-01 0.127D-01 0.692D-02-0.657D-01 0.285D+00 + Coeff: 0.269D+00-0.775D+00 0.184D+00 0.338D+00-0.141D-01-0.235D+00 + Coeff: 0.324D+01-0.223D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.81D-07 MaxDP=3.06D-05 DE=-4.08D-09 OVMax= 3.85D-05 + + Cycle 419 Pass 1 IDiag 3: + E= 89.1509515217849 Delta-E= 0.000000009302 Rises=F Damp=F + DIIS: error= 3.54D-06 at cycle 419 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.54D-06 + ErrMax= 3.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-09 BMatP= 2.91D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.138D+00-0.125D+00-0.210D-01-0.207D-01 0.839D-01-0.892D-01 + Coeff-Com: 0.347D-01-0.138D-01 0.173D-01-0.176D-01 0.500D-01 0.156D+00 + Coeff-Com: 0.664D-01-0.481D+00 0.730D-01 0.376D+00-0.110D-01-0.223D+00 + Coeff-Com: -0.515D+00 0.152D+01 + Coeff: 0.138D+00-0.125D+00-0.210D-01-0.207D-01 0.839D-01-0.892D-01 + Coeff: 0.347D-01-0.138D-01 0.173D-01-0.176D-01 0.500D-01 0.156D+00 + Coeff: 0.664D-01-0.481D+00 0.730D-01 0.376D+00-0.110D-01-0.223D+00 + Coeff: -0.515D+00 0.152D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.63D-07 MaxDP=1.32D-05 DE= 9.30D-09 OVMax= 1.74D-05 + + Cycle 420 Pass 1 IDiag 3: + E= 89.1509515225389 Delta-E= 0.000000000754 Rises=F Damp=F + DIIS: error= 3.55D-06 at cycle 420 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.54D-06 + ErrMax= 3.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-09 BMatP= 2.85D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.291D+00-0.291D+00 0.536D-02-0.569D-01 0.863D-01-0.665D-01 + Coeff-Com: 0.144D-01 0.548D-02 0.578D-01-0.625D-01-0.467D-01 0.211D+00 + Coeff-Com: 0.956D-01-0.477D+00 0.109D+00 0.356D+00-0.199D-01-0.220D+00 + Coeff-Com: 0.299D+00 0.710D+00 + Coeff: 0.291D+00-0.291D+00 0.536D-02-0.569D-01 0.863D-01-0.665D-01 + Coeff: 0.144D-01 0.548D-02 0.578D-01-0.625D-01-0.467D-01 0.211D+00 + Coeff: 0.956D-01-0.477D+00 0.109D+00 0.356D+00-0.199D-01-0.220D+00 + Coeff: 0.299D+00 0.710D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.62D-07 MaxDP=1.10D-05 DE= 7.54D-10 OVMax= 2.01D-05 + + Cycle 421 Pass 1 IDiag 1: + E= 89.1509515194675 Delta-E= -0.000000003071 Rises=F Damp=F + DIIS: error= 3.56D-06 at cycle 421 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.55D-06 + ErrMax= 3.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 2.85D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.424D+00-0.447D+00 0.281D-01-0.425D-01 0.397D-01-0.867D-02 + Coeff-Com: -0.470D-01 0.366D-01 0.126D+00-0.108D+00-0.103D+00 0.626D-01 + Coeff-Com: 0.260D+00-0.495D+00 0.112D+00 0.397D+00-0.130D-01-0.234D+00 + Coeff-Com: 0.395D+01-0.294D+01 + Coeff: 0.424D+00-0.447D+00 0.281D-01-0.425D-01 0.397D-01-0.867D-02 + Coeff: -0.470D-01 0.366D-01 0.126D+00-0.108D+00-0.103D+00 0.626D-01 + Coeff: 0.260D+00-0.495D+00 0.112D+00 0.397D+00-0.130D-01-0.234D+00 + Coeff: 0.395D+01-0.294D+01 + RMSDP=6.17D-07 MaxDP=5.08D-05 DE=-3.07D-09 OVMax= 2.01D-05 + + Cycle 422 Pass 1 IDiag 3: + E= 89.1509515319203 Delta-E= 0.000000012453 Rises=F Damp=F + DIIS: error= 3.48D-06 at cycle 422 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.48D-06 + ErrMax= 3.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-09 BMatP= 2.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.516D-01 0.672D-01-0.413D-01 0.387D-01 0.260D-01-0.100D+00 + Coeff-Com: 0.601D-01 0.473D-02 0.688D-01-0.819D-01-0.207D-01 0.692D-01 + Coeff-Com: 0.413D+00-0.739D+00 0.240D+00 0.298D+00 0.146D-01-0.276D+00 + Coeff-Com: -0.348D+01 0.449D+01 + Coeff: -0.516D-01 0.672D-01-0.413D-01 0.387D-01 0.260D-01-0.100D+00 + Coeff: 0.601D-01 0.473D-02 0.688D-01-0.819D-01-0.207D-01 0.692D-01 + Coeff: 0.413D+00-0.739D+00 0.240D+00 0.298D+00 0.146D-01-0.276D+00 + Coeff: -0.348D+01 0.449D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.13D-06 MaxDP=1.80D-04 DE= 1.25D-08 OVMax= 1.62D-04 + + Cycle 423 Pass 1 IDiag 3: + E= 89.1509515726584 Delta-E= 0.000000040738 Rises=F Damp=F + DIIS: error= 3.23D-06 at cycle 423 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.23D-06 + ErrMax= 3.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-09 BMatP= 2.78D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.378D+00-0.385D+00-0.283D-02-0.179D-01 0.834D-01-0.647D-01 + Coeff-Com: -0.112D-01 0.658D-02 0.328D-01-0.199D-01-0.555D-01 0.296D+00 + Coeff-Com: 0.131D+00-0.600D+00 0.127D+00 0.349D+00-0.352D-01-0.221D+00 + Coeff-Com: 0.688D+00 0.323D+00 + Coeff: 0.378D+00-0.385D+00-0.283D-02-0.179D-01 0.834D-01-0.647D-01 + Coeff: -0.112D-01 0.658D-02 0.328D-01-0.199D-01-0.555D-01 0.296D+00 + Coeff: 0.131D+00-0.600D+00 0.127D+00 0.349D+00-0.352D-01-0.221D+00 + Coeff: 0.688D+00 0.323D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.57D-06 MaxDP=1.32D-04 DE= 4.07D-08 OVMax= 1.19D-04 + + Cycle 424 Pass 1 IDiag 3: + E= 89.1509515432572 Delta-E= -0.000000029401 Rises=F Damp=F + DIIS: error= 3.41D-06 at cycle 424 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.23D-06 + ErrMax= 3.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-09 BMatP= 2.95D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.322D+00-0.327D+00 0.242D-02-0.294D-01 0.931D-01-0.726D-01 + Coeff-Com: -0.106D-01 0.256D-02 0.464D-01-0.254D-01-0.160D+00 0.340D+00 + Coeff-Com: 0.126D+00-0.516D+00 0.971D-01 0.341D+00-0.431D-01-0.192D+00 + Coeff-Com: 0.196D+00 0.810D+00 + Coeff: 0.322D+00-0.327D+00 0.242D-02-0.294D-01 0.931D-01-0.726D-01 + Coeff: -0.106D-01 0.256D-02 0.464D-01-0.254D-01-0.160D+00 0.340D+00 + Coeff: 0.126D+00-0.516D+00 0.971D-01 0.341D+00-0.431D-01-0.192D+00 + Coeff: 0.196D+00 0.810D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.63D-07 MaxDP=1.18D-05 DE=-2.94D-08 OVMax= 2.06D-05 + + Cycle 425 Pass 1 IDiag 3: + E= 89.1509515436455 Delta-E= 0.000000000388 Rises=F Damp=F + DIIS: error= 3.43D-06 at cycle 425 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.41D-06 + ErrMax= 3.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-09 BMatP= 2.77D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.314D+00-0.312D+00 0.939D-02-0.664D-01 0.929D-01-0.874D-01 + Coeff-Com: 0.406D-01 0.243D-02 0.550D-01-0.749D-01-0.751D-01 0.243D+00 + Coeff-Com: 0.681D-01-0.427D+00 0.761D-01 0.364D+00-0.121D-01-0.223D+00 + Coeff-Com: -0.173D+00 0.118D+01 + Coeff: 0.314D+00-0.312D+00 0.939D-02-0.664D-01 0.929D-01-0.874D-01 + Coeff: 0.406D-01 0.243D-02 0.550D-01-0.749D-01-0.751D-01 0.243D+00 + Coeff: 0.681D-01-0.427D+00 0.761D-01 0.364D+00-0.121D-01-0.223D+00 + Coeff: -0.173D+00 0.118D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.73D-07 MaxDP=1.14D-05 DE= 3.88D-10 OVMax= 2.22D-05 + + Cycle 426 Pass 1 IDiag 3: + E= 89.1509515432526 Delta-E= -0.000000000393 Rises=F Damp=F + DIIS: error= 3.45D-06 at cycle 426 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.43D-06 + ErrMax= 3.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-09 BMatP= 2.72D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.168D+00-0.157D+00 0.808D-02-0.596D-01 0.852D-01-0.124D+00 + Coeff-Com: 0.863D-01-0.628D-02 0.562D-01-0.954D-01-0.637D-01 0.182D+00 + Coeff-Com: 0.288D-01-0.310D+00 0.366D-01 0.366D+00 0.145D-01-0.229D+00 + Coeff-Com: 0.220D+01-0.118D+01 + Coeff: 0.168D+00-0.157D+00 0.808D-02-0.596D-01 0.852D-01-0.124D+00 + Coeff: 0.863D-01-0.628D-02 0.562D-01-0.954D-01-0.637D-01 0.182D+00 + Coeff: 0.288D-01-0.310D+00 0.366D-01 0.366D+00 0.145D-01-0.229D+00 + Coeff: 0.220D+01-0.118D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.62D-07 MaxDP=1.34D-05 DE=-3.93D-10 OVMax= 1.17D-05 + + Cycle 427 Pass 1 IDiag 3: + E= 89.1509515457974 Delta-E= 0.000000002545 Rises=F Damp=F + DIIS: error= 3.43D-06 at cycle 427 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.43D-06 + ErrMax= 3.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-09 BMatP= 2.75D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.468D+00-0.485D+00 0.276D-01-0.761D-01 0.803D-01-0.408D-01 + Coeff-Com: -0.124D-01 0.178D-01 0.137D+00-0.135D+00-0.349D+00 0.412D+00 + Coeff-Com: 0.257D+00-0.507D+00 0.132D+00 0.333D+00-0.123D-01-0.259D+00 + Coeff-Com: -0.163D+01 0.265D+01 + Coeff: 0.468D+00-0.485D+00 0.276D-01-0.761D-01 0.803D-01-0.408D-01 + Coeff: -0.124D-01 0.178D-01 0.137D+00-0.135D+00-0.349D+00 0.412D+00 + Coeff: 0.257D+00-0.507D+00 0.132D+00 0.333D+00-0.123D-01-0.259D+00 + Coeff: -0.163D+01 0.265D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.36D-07 MaxDP=2.25D-05 DE= 2.54D-09 OVMax= 2.03D-05 + + Cycle 428 Pass 1 IDiag 3: + E= 89.1509515496082 Delta-E= 0.000000003811 Rises=F Damp=F + DIIS: error= 3.39D-06 at cycle 428 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.39D-06 + ErrMax= 3.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-09 BMatP= 2.71D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.411D+00-0.406D+00-0.837D-02-0.535D-01 0.127D+00-0.833D-01 + Coeff-Com: 0.452D-02 0.266D-02-0.295D-01 0.180D-01 0.752D-01 0.431D+00 + Coeff-Com: -0.158D+00-0.510D+00 0.930D-01 0.320D+00-0.347D-01-0.208D+00 + Coeff-Com: -0.215D+00 0.122D+01 + Coeff: 0.411D+00-0.406D+00-0.837D-02-0.535D-01 0.127D+00-0.833D-01 + Coeff: 0.452D-02 0.266D-02-0.295D-01 0.180D-01 0.752D-01 0.431D+00 + Coeff: -0.158D+00-0.510D+00 0.930D-01 0.320D+00-0.347D-01-0.208D+00 + Coeff: -0.215D+00 0.122D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.35D-07 MaxDP=2.11D-05 DE= 3.81D-09 OVMax= 1.92D-05 + + Cycle 429 Pass 1 IDiag 3: + E= 89.1509515464868 Delta-E= -0.000000003121 Rises=F Damp=F + DIIS: error= 3.42D-06 at cycle 429 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.39D-06 + ErrMax= 3.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-09 BMatP= 2.69D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.467D+00-0.462D+00-0.179D-01-0.382D-01 0.133D+00-0.733D-01 + Coeff-Com: -0.130D-01 0.427D-03-0.843D-01 0.761D-01 0.185D+00 0.476D+00 + Coeff-Com: -0.206D+00-0.606D+00 0.106D+00 0.303D+00-0.364D-01-0.217D+00 + Coeff-Com: 0.189D+01-0.879D+00 + Coeff: 0.467D+00-0.462D+00-0.179D-01-0.382D-01 0.133D+00-0.733D-01 + Coeff: -0.130D-01 0.427D-03-0.843D-01 0.761D-01 0.185D+00 0.476D+00 + Coeff: -0.206D+00-0.606D+00 0.106D+00 0.303D+00-0.364D-01-0.217D+00 + Coeff: 0.189D+01-0.879D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.12D-07 MaxDP=9.13D-06 DE=-3.12D-09 OVMax= 8.27D-06 + + Cycle 430 Pass 1 IDiag 3: + E= 89.1509515484349 Delta-E= 0.000000001948 Rises=F Damp=F + DIIS: error= 3.40D-06 at cycle 430 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.40D-06 + ErrMax= 3.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-09 BMatP= 2.71D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.475D+00-0.484D+00 0.178D-01-0.662D-01 0.911D-01-0.487D-01 + Coeff-Com: -0.818D-02 0.188D-01 0.349D-01-0.588D-01-0.501D-01 0.204D+00 + Coeff-Com: 0.977D-02-0.344D+00 0.379D-01 0.405D+00-0.184D-01-0.224D+00 + Coeff-Com: -0.124D+01 0.225D+01 + Coeff: 0.475D+00-0.484D+00 0.178D-01-0.662D-01 0.911D-01-0.487D-01 + Coeff: -0.818D-02 0.188D-01 0.349D-01-0.588D-01-0.501D-01 0.204D+00 + Coeff: 0.977D-02-0.344D+00 0.379D-01 0.405D+00-0.184D-01-0.224D+00 + Coeff: -0.124D+01 0.225D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.16D-08 MaxDP=3.88D-06 DE= 1.95D-09 OVMax= 6.32D-06 + + Cycle 431 Pass 1 IDiag 3: + E= 89.1509515482485 Delta-E= -0.000000000186 Rises=F Damp=F + DIIS: error= 3.40D-06 at cycle 431 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.40D-06 + ErrMax= 3.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-09 BMatP= 2.69D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.412D+00-0.417D+00 0.147D-01-0.729D-01 0.101D+00-0.669D-01 + Coeff-Com: 0.678D-02 0.136D-01 0.584D-01-0.746D-01-0.110D+00 0.287D+00 + Coeff-Com: 0.143D-01-0.376D+00 0.651D-01 0.377D+00-0.255D-01-0.215D+00 + Coeff-Com: 0.103D+01-0.245D-01 + Coeff: 0.412D+00-0.417D+00 0.147D-01-0.729D-01 0.101D+00-0.669D-01 + Coeff: 0.678D-02 0.136D-01 0.584D-01-0.746D-01-0.110D+00 0.287D+00 + Coeff: 0.143D-01-0.376D+00 0.651D-01 0.377D+00-0.255D-01-0.215D+00 + Coeff: 0.103D+01-0.245D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.53D-07 MaxDP=1.30D-05 DE=-1.86D-10 OVMax= 1.16D-05 + + Cycle 432 Pass 1 IDiag 3: + E= 89.1509515456828 Delta-E= -0.000000002566 Rises=F Damp=F + DIIS: error= 3.42D-06 at cycle 432 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.40D-06 + ErrMax= 3.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-09 BMatP= 2.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.616D+00-0.633D+00-0.144D-02-0.200D-01 0.999D-01-0.667D-01 + Coeff-Com: -0.151D-01 0.881D-02 0.106D-01-0.144D-02-0.392D-01 0.411D+00 + Coeff-Com: 0.426D-01-0.620D+00 0.130D+00 0.316D+00-0.272D-01-0.222D+00 + Coeff-Com: 0.494D+01-0.393D+01 + Coeff: 0.616D+00-0.633D+00-0.144D-02-0.200D-01 0.999D-01-0.667D-01 + Coeff: -0.151D-01 0.881D-02 0.106D-01-0.144D-02-0.392D-01 0.411D+00 + Coeff: 0.426D-01-0.620D+00 0.130D+00 0.316D+00-0.272D-01-0.222D+00 + Coeff: 0.494D+01-0.393D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.54D-07 MaxDP=4.58D-05 DE=-2.57D-09 OVMax= 4.13D-05 + + Cycle 433 Pass 1 IDiag 3: + E= 89.1509515552707 Delta-E= 0.000000009588 Rises=F Damp=F + DIIS: error= 3.35D-06 at cycle 433 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.35D-06 + ErrMax= 3.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-09 BMatP= 2.72D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.441D+00-0.451D+00 0.326D-02-0.273D-01 0.899D-01-0.769D-01 + Coeff-Com: 0.539D-02 0.844D-02 0.225D-01-0.335D-01-0.238D-01 0.346D+00 + Coeff-Com: -0.339D-01-0.491D+00 0.103D+00 0.352D+00-0.302D-01-0.213D+00 + Coeff-Com: -0.220D+00 0.123D+01 + Coeff: 0.441D+00-0.451D+00 0.326D-02-0.273D-01 0.899D-01-0.769D-01 + Coeff: 0.539D-02 0.844D-02 0.225D-01-0.335D-01-0.238D-01 0.346D+00 + Coeff: -0.339D-01-0.491D+00 0.103D+00 0.352D+00-0.302D-01-0.213D+00 + Coeff: -0.220D+00 0.123D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.52D-08 MaxDP=7.62D-06 DE= 9.59D-09 OVMax= 6.89D-06 + + Cycle 434 Pass 1 IDiag 3: + E= 89.1509515540229 Delta-E= -0.000000001248 Rises=F Damp=F + DIIS: error= 3.37D-06 at cycle 434 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.35D-06 + ErrMax= 3.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-09 BMatP= 2.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.366D+00-0.368D+00 0.588D-02-0.561D-01 0.973D-01-0.738D-01 + Coeff-Com: 0.139D-01 0.781D-02 0.405D-01-0.614D-01-0.815D-01 0.311D+00 + Coeff-Com: 0.525D-01-0.481D+00 0.110D+00 0.352D+00-0.200D-01-0.224D+00 + Coeff-Com: 0.406D+00 0.604D+00 + Coeff: 0.366D+00-0.368D+00 0.588D-02-0.561D-01 0.973D-01-0.738D-01 + Coeff: 0.139D-01 0.781D-02 0.405D-01-0.614D-01-0.815D-01 0.311D+00 + Coeff: 0.525D-01-0.481D+00 0.110D+00 0.352D+00-0.200D-01-0.224D+00 + Coeff: 0.406D+00 0.604D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.13D-07 MaxDP=6.90D-06 DE=-1.25D-09 OVMax= 1.30D-05 + + Cycle 435 Pass 1 IDiag 3: + E= 89.1509515521466 Delta-E= -0.000000001876 Rises=F Damp=F + DIIS: error= 3.39D-06 at cycle 435 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.37D-06 + ErrMax= 3.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-09 BMatP= 2.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.292D+00-0.293D+00-0.119D-02-0.239D-01 0.739D-01-0.963D-01 + Coeff-Com: 0.282D-01 0.206D-01 0.795D-01-0.101D+00-0.158D+00 0.167D+00 + Coeff-Com: 0.268D+00-0.524D+00 0.136D+00 0.360D+00-0.465D-02-0.235D+00 + Coeff-Com: 0.538D+01-0.437D+01 + Coeff: 0.292D+00-0.293D+00-0.119D-02-0.239D-01 0.739D-01-0.963D-01 + Coeff: 0.282D-01 0.206D-01 0.795D-01-0.101D+00-0.158D+00 0.167D+00 + Coeff: 0.268D+00-0.524D+00 0.136D+00 0.360D+00-0.465D-02-0.235D+00 + Coeff: 0.538D+01-0.437D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.13D-07 MaxDP=5.15D-05 DE=-1.88D-09 OVMax= 4.58D-05 + + Cycle 436 Pass 1 IDiag 3: + E= 89.1509515627031 Delta-E= 0.000000010557 Rises=F Damp=F + DIIS: error= 3.32D-06 at cycle 436 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.32D-06 + ErrMax= 3.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-09 BMatP= 2.68D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.751D+00-0.782D+00 0.171D-01-0.276D-01 0.101D+00-0.369D-01 + Coeff-Com: -0.586D-01 0.194D-01 0.985D-02 0.671D-02-0.336D-01 0.293D+00 + Coeff-Com: 0.119D+00-0.601D+00 0.102D+00 0.389D+00-0.466D-01-0.232D+00 + Coeff-Com: -0.229D+00 0.124D+01 + Coeff: 0.751D+00-0.782D+00 0.171D-01-0.276D-01 0.101D+00-0.369D-01 + Coeff: -0.586D-01 0.194D-01 0.985D-02 0.671D-02-0.336D-01 0.293D+00 + Coeff: 0.119D+00-0.601D+00 0.102D+00 0.389D+00-0.466D-01-0.232D+00 + Coeff: -0.229D+00 0.124D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.27D-08 MaxDP=6.95D-06 DE= 1.06D-08 OVMax= 5.42D-06 + + Cycle 437 Pass 1 IDiag 3: + E= 89.1509515628559 Delta-E= 0.000000000153 Rises=F Damp=F + DIIS: error= 3.31D-06 at cycle 437 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.31D-06 + ErrMax= 3.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-09 BMatP= 2.62D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.310D+00-0.304D+00 0.210D-02-0.676D-01 0.104D+00-0.727D-01 + Coeff-Com: 0.199D-01 0.607D-02 0.181D-01-0.545D-01-0.452D-01 0.290D+00 + Coeff-Com: 0.366D-01-0.469D+00 0.113D+00 0.354D+00-0.134D-01-0.238D+00 + Coeff-Com: 0.535D-01 0.957D+00 + Coeff: 0.310D+00-0.304D+00 0.210D-02-0.676D-01 0.104D+00-0.727D-01 + Coeff: 0.199D-01 0.607D-02 0.181D-01-0.545D-01-0.452D-01 0.290D+00 + Coeff: 0.366D-01-0.469D+00 0.113D+00 0.354D+00-0.134D-01-0.238D+00 + Coeff: 0.535D-01 0.957D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.19D-07 MaxDP=8.31D-06 DE= 1.53D-10 OVMax= 1.66D-05 + + Cycle 438 Pass 1 IDiag 3: + E= 89.1509515618791 Delta-E= -0.000000000977 Rises=F Damp=F + DIIS: error= 3.34D-06 at cycle 438 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.31D-06 + ErrMax= 3.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-09 BMatP= 2.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.189D-01 0.108D-01-0.168D-01-0.592D-01 0.889D-01-0.942D-01 + Coeff-Com: 0.635D-01 0.254D-02-0.150D-01-0.533D-01 0.248D-01 0.133D+00 + Coeff-Com: 0.592D-01-0.375D+00 0.111D+00 0.310D+00 0.321D-01-0.255D+00 + Coeff-Com: 0.348D+01-0.246D+01 + Coeff: 0.189D-01 0.108D-01-0.168D-01-0.592D-01 0.889D-01-0.942D-01 + Coeff: 0.635D-01 0.254D-02-0.150D-01-0.533D-01 0.248D-01 0.133D+00 + Coeff: 0.592D-01-0.375D+00 0.111D+00 0.310D+00 0.321D-01-0.255D+00 + Coeff: 0.348D+01-0.246D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.60D-07 MaxDP=2.93D-05 DE=-9.77D-10 OVMax= 2.60D-05 + + Cycle 439 Pass 1 IDiag 3: + E= 89.1509515673570 Delta-E= 0.000000005478 Rises=F Damp=F + DIIS: error= 3.32D-06 at cycle 439 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.32D-06 + ErrMax= 3.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-09 BMatP= 2.62D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.774D+00-0.812D+00 0.331D-01-0.510D-01 0.973D-01-0.192D-01 + Coeff-Com: -0.741D-01 0.297D-01 0.878D-01-0.639D-01-0.296D+00 0.469D+00 + Coeff-Com: 0.194D+00-0.598D+00 0.112D+00 0.424D+00-0.726D-01-0.247D+00 + Coeff-Com: -0.909D+00 0.192D+01 + Coeff: 0.774D+00-0.812D+00 0.331D-01-0.510D-01 0.973D-01-0.192D-01 + Coeff: -0.741D-01 0.297D-01 0.878D-01-0.639D-01-0.296D+00 0.469D+00 + Coeff: 0.194D+00-0.598D+00 0.112D+00 0.424D+00-0.726D-01-0.247D+00 + Coeff: -0.909D+00 0.192D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.57D-07 MaxDP=2.39D-05 DE= 5.48D-09 OVMax= 2.11D-05 + + Cycle 440 Pass 1 IDiag 3: + E= 89.1509515724110 Delta-E= 0.000000005054 Rises=F Damp=F + DIIS: error= 3.29D-06 at cycle 440 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.29D-06 + ErrMax= 3.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-09 BMatP= 2.57D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.235D+00-0.220D+00-0.100D-01-0.628D-01 0.112D+00-0.893D-01 + Coeff-Com: 0.378D-01-0.400D-02-0.333D-02-0.309D-01-0.622D-01 0.404D+00 + Coeff-Com: -0.674D-01-0.421D+00 0.129D+00 0.282D+00-0.174D-01-0.221D+00 + Coeff-Com: 0.189D-01 0.991D+00 + Coeff: 0.235D+00-0.220D+00-0.100D-01-0.628D-01 0.112D+00-0.893D-01 + Coeff: 0.378D-01-0.400D-02-0.333D-02-0.309D-01-0.622D-01 0.404D+00 + Coeff: -0.674D-01-0.421D+00 0.129D+00 0.282D+00-0.174D-01-0.221D+00 + Coeff: 0.189D-01 0.991D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.50D-07 MaxDP=1.26D-05 DE= 5.05D-09 OVMax= 1.12D-05 + + Cycle 441 Pass 1 IDiag 3: + E= 89.1509515703274 Delta-E= -0.000000002084 Rises=F Damp=F + DIIS: error= 3.30D-06 at cycle 441 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.29D-06 + ErrMax= 3.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 2.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.222D+00-0.205D+00-0.116D-01-0.620D-01 0.112D+00-0.913D-01 + Coeff-Com: 0.404D-01-0.504D-02-0.678D-02-0.284D-01-0.559D-01 0.404D+00 + Coeff-Com: -0.728D-01-0.420D+00 0.129D+00 0.278D+00-0.167D-01-0.220D+00 + Coeff-Com: 0.104D+01-0.341D-01 + Coeff: 0.222D+00-0.205D+00-0.116D-01-0.620D-01 0.112D+00-0.913D-01 + Coeff: 0.404D-01-0.504D-02-0.678D-02-0.284D-01-0.559D-01 0.404D+00 + Coeff: -0.728D-01-0.420D+00 0.129D+00 0.278D+00-0.167D-01-0.220D+00 + Coeff: 0.104D+01-0.341D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.18D-08 MaxDP=4.68D-07 DE=-2.08D-09 OVMax= 7.74D-07 + + Cycle 442 Pass 1 IDiag 3: + E= 89.1509515704010 Delta-E= 0.000000000074 Rises=F Damp=F + DIIS: error= 3.30D-06 at cycle 442 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.30D-06 + ErrMax= 3.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-09 BMatP= 2.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.448D+00-0.456D+00 0.175D-01-0.754D-01 0.991D-01-0.534D-01 + Coeff-Com: -0.631D-02 0.171D-01 0.602D-01-0.857D-01-0.129D+00 0.286D+00 + Coeff-Com: 0.938D-01-0.477D+00 0.107D+00 0.407D+00-0.236D-01-0.239D+00 + Coeff-Com: -0.345D+00 0.135D+01 + Coeff: 0.448D+00-0.456D+00 0.175D-01-0.754D-01 0.991D-01-0.534D-01 + Coeff: -0.631D-02 0.171D-01 0.602D-01-0.857D-01-0.129D+00 0.286D+00 + Coeff: 0.938D-01-0.477D+00 0.107D+00 0.407D+00-0.236D-01-0.239D+00 + Coeff: -0.345D+00 0.135D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.10D-07 MaxDP=6.71D-06 DE= 7.37D-11 OVMax= 1.25D-05 + + Cycle 443 Pass 1 IDiag 3: + E= 89.1509515687212 Delta-E= -0.000000001680 Rises=F Damp=F + DIIS: error= 3.30D-06 at cycle 443 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.30D-06 + ErrMax= 3.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-09 BMatP= 2.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.845D+00-0.894D+00 0.603D-01-0.665D-01 0.762D-01-0.186D-01 + Coeff-Com: -0.746D-01 0.577D-01 0.144D+00-0.144D+00-0.255D+00 0.179D+00 + Coeff-Com: 0.976D-01-0.300D+00 0.554D-01 0.510D+00-0.343D-01-0.250D+00 + Coeff-Com: 0.477D+01-0.376D+01 + Coeff: 0.845D+00-0.894D+00 0.603D-01-0.665D-01 0.762D-01-0.186D-01 + Coeff: -0.746D-01 0.577D-01 0.144D+00-0.144D+00-0.255D+00 0.179D+00 + Coeff: 0.976D-01-0.300D+00 0.554D-01 0.510D+00-0.343D-01-0.250D+00 + Coeff: 0.477D+01-0.376D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.33D-07 MaxDP=4.58D-05 DE=-1.68D-09 OVMax= 4.03D-05 + + Cycle 444 Pass 1 IDiag 3: + E= 89.1509515775788 Delta-E= 0.000000008858 Rises=F Damp=F + DIIS: error= 3.24D-06 at cycle 444 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.24D-06 + ErrMax= 3.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-09 BMatP= 2.57D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.521D+00-0.526D+00-0.190D-01-0.108D-01 0.113D+00-0.813D-01 + Coeff-Com: -0.145D-01 0.736D-02-0.335D-01 0.442D-01 0.138D+00 0.260D+00 + Coeff-Com: 0.132D+00-0.860D+00 0.238D+00 0.362D+00-0.610D-01-0.220D+00 + Coeff-Com: -0.497D+00 0.151D+01 + Coeff: 0.521D+00-0.526D+00-0.190D-01-0.108D-01 0.113D+00-0.813D-01 + Coeff: -0.145D-01 0.736D-02-0.335D-01 0.442D-01 0.138D+00 0.260D+00 + Coeff: 0.132D+00-0.860D+00 0.238D+00 0.362D+00-0.610D-01-0.220D+00 + Coeff: -0.497D+00 0.151D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.17D-07 MaxDP=8.32D-06 DE= 8.86D-09 OVMax= 1.43D-05 + + Cycle 445 Pass 1 IDiag 3: + E= 89.1509515793177 Delta-E= 0.000000001739 Rises=F Damp=F + DIIS: error= 3.25D-06 at cycle 445 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.24D-06 + ErrMax= 3.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-09 BMatP= 2.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.431D+00-0.440D+00 0.256D-01-0.864D-01 0.887D-01-0.363D-01 + Coeff-Com: -0.137D-01 0.239D-01 0.688D-01-0.990D-01-0.109D+00 0.279D+00 + Coeff-Com: -0.821D-01-0.252D+00 0.431D-01 0.416D+00-0.142D-01-0.256D+00 + Coeff-Com: -0.412D+00 0.142D+01 + Coeff: 0.431D+00-0.440D+00 0.256D-01-0.864D-01 0.887D-01-0.363D-01 + Coeff: -0.137D-01 0.239D-01 0.688D-01-0.990D-01-0.109D+00 0.279D+00 + Coeff: -0.821D-01-0.252D+00 0.431D-01 0.416D+00-0.142D-01-0.256D+00 + Coeff: -0.412D+00 0.142D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.48D-07 MaxDP=9.10D-06 DE= 1.74D-09 OVMax= 1.45D-05 + + Cycle 446 Pass 1 IDiag 3: + E= 89.1509515804428 Delta-E= 0.000000001125 Rises=F Damp=F + DIIS: error= 3.24D-06 at cycle 446 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.24D-06 + ErrMax= 3.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-09 BMatP= 2.46D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.467D+00-0.477D+00 0.210D-01-0.737D-01 0.894D-01-0.364D-01 + Coeff-Com: -0.199D-01 0.239D-01 0.432D-01-0.695D-01-0.307D-01 0.250D+00 + Coeff-Com: -0.888D-01-0.317D+00 0.616D-01 0.420D+00-0.190D-01-0.257D+00 + Coeff-Com: 0.139D+01-0.380D+00 + Coeff: 0.467D+00-0.477D+00 0.210D-01-0.737D-01 0.894D-01-0.364D-01 + Coeff: -0.199D-01 0.239D-01 0.432D-01-0.695D-01-0.307D-01 0.250D+00 + Coeff: -0.888D-01-0.317D+00 0.616D-01 0.420D+00-0.190D-01-0.257D+00 + Coeff: 0.139D+01-0.380D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.29D-08 MaxDP=2.10D-06 DE= 1.13D-09 OVMax= 2.33D-06 + + Cycle 447 Pass 1 IDiag 3: + E= 89.1509515797552 Delta-E= -0.000000000688 Rises=F Damp=F + DIIS: error= 3.24D-06 at cycle 447 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.24D-06 + ErrMax= 3.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-09 BMatP= 2.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.349D+00-0.346D+00 0.460D-03-0.666D-01 0.106D+00-0.736D-01 + Coeff-Com: 0.134D-01 0.658D-02 0.539D-01-0.728D-01-0.121D+00 0.321D+00 + Coeff-Com: 0.152D+00-0.582D+00 0.154D+00 0.356D+00-0.257D-01-0.234D+00 + Coeff-Com: 0.440D+00 0.569D+00 + Coeff: 0.349D+00-0.346D+00 0.460D-03-0.666D-01 0.106D+00-0.736D-01 + Coeff: 0.134D-01 0.658D-02 0.539D-01-0.728D-01-0.121D+00 0.321D+00 + Coeff: 0.152D+00-0.582D+00 0.154D+00 0.356D+00-0.257D-01-0.234D+00 + Coeff: 0.440D+00 0.569D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.30D-07 MaxDP=1.05D-05 DE=-6.88D-10 OVMax= 9.28D-06 + + Cycle 448 Pass 1 IDiag 3: + E= 89.1509515780699 Delta-E= -0.000000001685 Rises=F Damp=F + DIIS: error= 3.25D-06 at cycle 448 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.24D-06 + ErrMax= 3.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-09 BMatP= 2.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.402D+00-0.399D+00-0.216D-01-0.343D-01 0.114D+00-0.908D-01 + Coeff-Com: 0.901D-02 0.234D-02 0.623D-01-0.475D-01-0.189D+00 0.278D+00 + Coeff-Com: 0.545D+00-0.957D+00 0.250D+00 0.364D+00-0.455D-01-0.253D+00 + Coeff-Com: 0.490D+01-0.389D+01 + Coeff: 0.402D+00-0.399D+00-0.216D-01-0.343D-01 0.114D+00-0.908D-01 + Coeff: 0.901D-02 0.234D-02 0.623D-01-0.475D-01-0.189D+00 0.278D+00 + Coeff: 0.545D+00-0.957D+00 0.250D+00 0.364D+00-0.455D-01-0.253D+00 + Coeff: 0.490D+01-0.389D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.89D-07 MaxDP=4.08D-05 DE=-1.69D-09 OVMax= 3.58D-05 + + Cycle 449 Pass 1 IDiag 3: + E= 89.1509515853468 Delta-E= 0.000000007277 Rises=F Damp=F + DIIS: error= 3.20D-06 at cycle 449 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.20D-06 + ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-09 BMatP= 2.49D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.601D+00-0.615D+00 0.718D-02-0.403D-01 0.910D-01-0.387D-01 + Coeff-Com: -0.291D-01 0.217D-01-0.201D-01 0.713D-02 0.119D+00 0.264D+00 + Coeff-Com: -0.137D-01-0.624D+00 0.148D+00 0.398D+00-0.447D-01-0.240D+00 + Coeff-Com: -0.592D+00 0.160D+01 + Coeff: 0.601D+00-0.615D+00 0.718D-02-0.403D-01 0.910D-01-0.387D-01 + Coeff: -0.291D-01 0.217D-01-0.201D-01 0.713D-02 0.119D+00 0.264D+00 + Coeff: -0.137D-01-0.624D+00 0.148D+00 0.398D+00-0.447D-01-0.240D+00 + Coeff: -0.592D+00 0.160D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.39D-07 MaxDP=1.01D-05 DE= 7.28D-09 OVMax= 1.16D-05 + + Cycle 450 Pass 1 IDiag 3: + E= 89.1509515878342 Delta-E= 0.000000002487 Rises=F Damp=F + DIIS: error= 3.19D-06 at cycle 450 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.19D-06 + ErrMax= 3.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-09 BMatP= 2.43D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.208D+00-0.190D+00-0.517D-02-0.929D-01 0.116D+00-0.949D-01 + Coeff-Com: 0.423D-01 0.275D-02 0.111D+00-0.131D+00-0.241D+00 0.285D+00 + Coeff-Com: 0.145D+00-0.385D+00 0.858D-01 0.396D+00-0.746D-02-0.256D+00 + Coeff-Com: -0.115D+01 0.216D+01 + Coeff: 0.208D+00-0.190D+00-0.517D-02-0.929D-01 0.116D+00-0.949D-01 + Coeff: 0.423D-01 0.275D-02 0.111D+00-0.131D+00-0.241D+00 0.285D+00 + Coeff: 0.145D+00-0.385D+00 0.858D-01 0.396D+00-0.746D-02-0.256D+00 + Coeff: -0.115D+01 0.216D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.89D-07 MaxDP=1.73D-05 DE= 2.49D-09 OVMax= 1.59D-05 + + Cycle 451 Pass 1 IDiag 1: + E= 89.1509515907719 Delta-E= 0.000000002938 Rises=F Damp=F + DIIS: error= 3.18D-06 at cycle 451 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.18D-06 + ErrMax= 3.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-09 BMatP= 2.39D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.529D+00-0.540D+00 0.160D-01-0.762D-01 0.110D+00-0.544D-01 + Coeff-Com: -0.194D-01 0.191D-01 0.711D-01-0.767D-01-0.158D+00 0.426D+00 + Coeff-Com: 0.414D-01-0.522D+00 0.139D+00 0.350D+00-0.322D-01-0.233D+00 + Coeff-Com: -0.178D+00 0.119D+01 + Coeff: 0.529D+00-0.540D+00 0.160D-01-0.762D-01 0.110D+00-0.544D-01 + Coeff: -0.194D-01 0.191D-01 0.711D-01-0.767D-01-0.158D+00 0.426D+00 + Coeff: 0.414D-01-0.522D+00 0.139D+00 0.350D+00-0.322D-01-0.233D+00 + Coeff: -0.178D+00 0.119D+01 + RMSDP=1.13D-07 MaxDP=7.76D-06 DE= 2.94D-09 OVMax= 1.59D-05 + + Cycle 452 Pass 1 IDiag 3: + E= 89.1509515899352 Delta-E= -0.000000000837 Rises=F Damp=F + DIIS: error= 3.17D-06 at cycle 452 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.17D-06 + ErrMax= 3.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-09 BMatP= 2.38D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.500D+00-0.509D+00 0.136D-01-0.755D-01 0.110D+00-0.572D-01 + Coeff-Com: -0.139D-01 0.176D-01 0.680D-01-0.763D-01-0.146D+00 0.402D+00 + Coeff-Com: 0.469D-01-0.516D+00 0.135D+00 0.357D+00-0.301D-01-0.236D+00 + Coeff-Com: 0.989D+00 0.211D-01 + Coeff: 0.500D+00-0.509D+00 0.136D-01-0.755D-01 0.110D+00-0.572D-01 + Coeff: -0.139D-01 0.176D-01 0.680D-01-0.763D-01-0.146D+00 0.402D+00 + Coeff: 0.469D-01-0.516D+00 0.135D+00 0.357D+00-0.301D-01-0.236D+00 + Coeff: 0.989D+00 0.211D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.35D-08 MaxDP=9.55D-07 DE=-8.37D-10 OVMax= 1.07D-06 + + Cycle 453 Pass 1 IDiag 3: + E= 89.1509515896605 Delta-E= -0.000000000275 Rises=F Damp=F + DIIS: error= 3.17D-06 at cycle 453 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.17D-06 + ErrMax= 3.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-09 BMatP= 2.39D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 20 BigCof= 15.80 CofMax= 10.00 Det=-5.88D-14 + Inversion failed. Reducing to 19 matrices. + Large coefficients: NSaved= 19 BigCof= 15.82 CofMax= 10.00 Det=-5.89D-14 + Inversion failed. Reducing to 18 matrices. + Large coefficients: NSaved= 18 BigCof= 16.95 CofMax= 10.00 Det=-5.95D-14 + Inversion failed. Reducing to 17 matrices. + Large coefficients: NSaved= 17 BigCof= 16.78 CofMax= 10.00 Det=-5.98D-14 + Inversion failed. Reducing to 16 matrices. + Large coefficients: NSaved= 16 BigCof= 16.74 CofMax= 10.00 Det=-6.01D-14 + Inversion failed. Reducing to 15 matrices. + Large coefficients: NSaved= 15 BigCof= 16.70 CofMax= 10.00 Det=-6.02D-14 + Inversion failed. Reducing to 14 matrices. + Large coefficients: NSaved= 14 BigCof= 16.64 CofMax= 10.00 Det=-6.03D-14 + Inversion failed. Reducing to 13 matrices. + Large coefficients: NSaved= 13 BigCof= 16.64 CofMax= 10.00 Det=-6.03D-14 + Inversion failed. Reducing to 12 matrices. + Large coefficients: NSaved= 12 BigCof= 16.60 CofMax= 10.00 Det=-6.03D-14 + Inversion failed. Reducing to 11 matrices. + Large coefficients: NSaved= 11 BigCof= 16.59 CofMax= 10.00 Det=-6.03D-14 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 16.63 CofMax= 10.00 Det=-6.06D-14 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 16.46 CofMax= 10.00 Det=-6.08D-14 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 16.46 CofMax= 10.00 Det=-6.08D-14 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 16.30 CofMax= 10.00 Det=-6.10D-14 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 16.31 CofMax= 10.00 Det=-6.10D-14 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 16.31 CofMax= 10.00 Det=-6.10D-14 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 16.34 CofMax= 10.00 Det=-6.12D-14 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 16.35 CofMax= 10.00 Det=-6.13D-14 + Inversion failed. Reducing to 2 matrices. + Large coefficients: NSaved= 2 BigCof= 16.34 CofMax= 10.00 Det=-6.13D-14 + Coeff-Com: 0.163D+02-0.153D+02 + Coeff: 0.163D+02-0.153D+02 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.48D-07 MaxDP=1.10D-05 DE=-2.75D-10 OVMax= 2.42D-05 + + Cycle 454 Pass 1 IDiag 3: + E= 89.1509515878561 Delta-E= -0.000000001804 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 454 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= 89.1509515878561 IErMin= 1 ErrMin= 3.17D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 2.39D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 3 BigCof= 16.39 CofMax= 10.00 Det=-5.27D-14 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: 0.136D+01-0.363D+00 + Coeff: 0.136D+01-0.363D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.13D-07 MaxDP=1.53D-05 DE=-1.80D-09 OVMax= 1.70D-05 + + Cycle 455 Pass 1 IDiag 3: + E= 89.1509515836560 Delta-E= -0.000000004200 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 455 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= 89.1509515836560 IErMin= 1 ErrMin= 3.17D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 2.39D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.273D+01 0.132D+01-0.306D+01 + Coeff: 0.273D+01 0.132D+01-0.306D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.93D-07 MaxDP=4.92D-05 DE=-4.20D-09 OVMax= 5.53D-05 + + Cycle 456 Pass 1 IDiag 3: + E= 89.1509515989974 Delta-E= 0.000000015341 Rises=F Damp=F + DIIS: error= 3.16D-06 at cycle 456 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin= 89.1509515836560 IErMin= 4 ErrMin= 3.16D-06 + ErrMax= 3.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 2.39D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.166D+01-0.556D+00-0.132D+01 0.122D+01 + Coeff: 0.166D+01-0.556D+00-0.132D+01 0.122D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.02D-07 MaxDP=1.38D-05 DE= 1.53D-08 OVMax= 1.48D-05 + + Cycle 457 Pass 1 IDiag 3: + E= 89.1509516033693 Delta-E= 0.000000004372 Rises=F Damp=F + DIIS: error= 3.13D-06 at cycle 457 NSaved= 5. + NSaved= 5 IEnMin= 3 EnMin= 89.1509515836560 IErMin= 5 ErrMin= 3.13D-06 + ErrMax= 3.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-09 BMatP= 2.34D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.108D+01-0.225D+01 0.748D-01-0.956D+00 0.521D+01 + Coeff: -0.108D+01-0.225D+01 0.748D-01-0.956D+00 0.521D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.13D-06 MaxDP=1.51D-04 DE= 4.37D-09 OVMax= 1.68D-04 + + Cycle 458 Pass 1 IDiag 3: + E= 89.1509516469641 Delta-E= 0.000000043595 Rises=F Damp=F + DIIS: error= 2.87D-06 at cycle 458 NSaved= 6. + NSaved= 6 IEnMin= 3 EnMin= 89.1509515836560 IErMin= 6 ErrMin= 2.87D-06 + ErrMax= 2.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 2.27D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.120D+01-0.184D+01 0.528D+00-0.144D+01 0.471D+01 0.248D+00 + Coeff: -0.120D+01-0.184D+01 0.528D+00-0.144D+01 0.471D+01 0.248D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.79D-08 MaxDP=3.31D-06 DE= 4.36D-08 OVMax= 4.29D-06 + + Cycle 459 Pass 1 IDiag 3: + E= 89.1509516466567 Delta-E= -0.000000000307 Rises=F Damp=F + DIIS: error= 2.86D-06 at cycle 459 NSaved= 7. + NSaved= 7 IEnMin= 3 EnMin= 89.1509515836560 IErMin= 7 ErrMin= 2.86D-06 + ErrMax= 2.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 2.27D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.126D+01 0.941D+00-0.619D-01 0.219D+00-0.171D+01-0.426D-01 + Coeff-Com: 0.291D+01 + Coeff: -0.126D+01 0.941D+00-0.619D-01 0.219D+00-0.171D+01-0.426D-01 + Coeff: 0.291D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.03D-06 MaxDP=2.85D-04 DE=-3.07D-10 OVMax= 3.39D-04 + + Cycle 460 Pass 1 IDiag 3: + E= 89.1509517103977 Delta-E= 0.000000063741 Rises=F Damp=F + DIIS: error= 3.20D-06 at cycle 460 NSaved= 8. + NSaved= 8 IEnMin= 3 EnMin= 89.1509515836560 IErMin= 7 ErrMin= 2.86D-06 + ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-09 BMatP= 1.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.136D+01 0.105D+01-0.129D+00 0.287D+00-0.187D+01 0.828D-01 + Coeff-Com: 0.302D+01-0.790D-01 + Coeff: -0.136D+01 0.105D+01-0.129D+00 0.287D+00-0.187D+01 0.828D-01 + Coeff: 0.302D+01-0.790D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.84D-07 MaxDP=4.19D-06 DE= 6.37D-08 OVMax= 5.34D-06 + + Cycle 461 Pass 1 IDiag 3: + E= 89.1509517096865 Delta-E= -0.000000000711 Rises=F Damp=F + DIIS: error= 3.17D-06 at cycle 461 NSaved= 9. + NSaved= 9 IEnMin= 3 EnMin= 89.1509515836560 IErMin= 7 ErrMin= 2.86D-06 + ErrMax= 3.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 1.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.173D+01 0.147D+01-0.167D+00 0.315D+00-0.245D+01 0.132D-01 + Coeff-Com: 0.390D+01-0.405D-01-0.309D+00 + Coeff: -0.173D+01 0.147D+01-0.167D+00 0.315D+00-0.245D+01 0.132D-01 + Coeff: 0.390D+01-0.405D-01-0.309D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.52D-08 MaxDP=4.88D-06 DE=-7.11D-10 OVMax= 8.26D-06 + + Cycle 462 Pass 1 IDiag 3: + E= 89.1509517108816 Delta-E= 0.000000001195 Rises=F Damp=F + DIIS: error= 3.19D-06 at cycle 462 NSaved= 10. + NSaved=10 IEnMin= 3 EnMin= 89.1509515836560 IErMin= 7 ErrMin= 2.86D-06 + ErrMax= 3.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 1.64D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 10 BigCof= 14.82 CofMax= 10.00 Det=-1.01D-12 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 14.83 CofMax= 10.00 Det=-1.02D-12 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 14.82 CofMax= 10.00 Det=-1.02D-12 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 12.75 CofMax= 10.00 Det=-1.38D-12 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 11.84 CofMax= 10.00 Det=-1.53D-12 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 11.50 CofMax= 10.00 Det=-1.58D-12 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 11.16 CofMax= 10.00 Det=-1.65D-12 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 10.64 CofMax= 10.00 Det=-1.73D-12 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: -0.868D+01 0.968D+01 + Coeff: -0.868D+01 0.968D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.81D-07 MaxDP=3.28D-05 DE= 1.20D-09 OVMax= 5.61D-05 + + Cycle 463 Pass 1 IDiag 3: + E= 89.1509517163822 Delta-E= 0.000000005501 Rises=F Damp=F + DIIS: error= 3.15D-06 at cycle 463 NSaved= 3. + NSaved= 3 IEnMin= 1 EnMin= 89.1509517096865 IErMin= 3 ErrMin= 3.15D-06 + ErrMax= 3.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 1.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.286D+01-0.389D+01 0.203D+01 + Coeff: 0.286D+01-0.389D+01 0.203D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.10D-07 MaxDP=1.97D-05 DE= 5.50D-09 OVMax= 3.06D-05 + + Cycle 464 Pass 1 IDiag 3: + E= 89.1509517149543 Delta-E= -0.000000001428 Rises=F Damp=F + DIIS: error= 3.14D-06 at cycle 464 NSaved= 4. + NSaved= 4 IEnMin= 1 EnMin= 89.1509517096865 IErMin= 4 ErrMin= 3.14D-06 + ErrMax= 3.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 1.40D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.554D+01-0.628D+01-0.182D+00 0.192D+01 + Coeff: 0.554D+01-0.628D+01-0.182D+00 0.192D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.39D-07 MaxDP=3.58D-05 DE=-1.43D-09 OVMax= 3.42D-05 + + Cycle 465 Pass 1 IDiag 3: + E= 89.1509517085096 Delta-E= -0.000000006445 Rises=F Damp=F + DIIS: error= 2.76D-06 at cycle 465 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= 89.1509517085096 IErMin= 5 ErrMin= 2.76D-06 + ErrMax= 2.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 1.29D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.307D+00 0.521D+00-0.452D+00 0.497D-01 0.119D+01 + Coeff: -0.307D+00 0.521D+00-0.452D+00 0.497D-01 0.119D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.29D-07 MaxDP=2.59D-05 DE=-6.44D-09 OVMax= 2.21D-05 + + Cycle 466 Pass 1 IDiag 3: + E= 89.1509517032455 Delta-E= -0.000000005264 Rises=F Damp=F + DIIS: error= 2.65D-06 at cycle 466 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= 89.1509517032455 IErMin= 6 ErrMin= 2.65D-06 + ErrMax= 2.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 1.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.313D-01 0.981D-01-0.513D-01-0.111D+00 0.166D+00 0.929D+00 + Coeff: -0.313D-01 0.981D-01-0.513D-01-0.111D+00 0.166D+00 0.929D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.21D-07 MaxDP=1.65D-05 DE=-5.26D-09 OVMax= 1.45D-05 + + Cycle 467 Pass 1 IDiag 3: + E= 89.1509516997112 Delta-E= -0.000000003534 Rises=F Damp=F + DIIS: error= 2.57D-06 at cycle 467 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= 89.1509516997112 IErMin= 7 ErrMin= 2.57D-06 + ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 1.21D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.171D+00-0.152D+00-0.199D-01-0.221D-01 0.444D-01 0.281D+00 + Coeff-Com: 0.698D+00 + Coeff: 0.171D+00-0.152D+00-0.199D-01-0.221D-01 0.444D-01 0.281D+00 + Coeff: 0.698D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.43D-07 MaxDP=1.03D-05 DE=-3.53D-09 OVMax= 9.54D-06 + + Cycle 468 Pass 1 IDiag 3: + E= 89.1509516974147 Delta-E= -0.000000002296 Rises=F Damp=F + DIIS: error= 2.52D-06 at cycle 468 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= 89.1509516974147 IErMin= 8 ErrMin= 2.52D-06 + ErrMax= 2.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 1.20D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.252D+00-0.239D+00-0.336D-01 0.435D-02 0.107D+00 0.119D+00 + Coeff-Com: 0.297D+00 0.493D+00 + Coeff: 0.252D+00-0.239D+00-0.336D-01 0.435D-02 0.107D+00 0.119D+00 + Coeff: 0.297D+00 0.493D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.17D-08 MaxDP=5.10D-06 DE=-2.30D-09 OVMax= 4.83D-06 + + Cycle 469 Pass 1 IDiag 3: + E= 89.1509516962797 Delta-E= -0.000000001135 Rises=F Damp=F + DIIS: error= 2.50D-06 at cycle 469 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= 89.1509516962797 IErMin= 9 ErrMin= 2.50D-06 + ErrMax= 2.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 1.20D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.298D+00-0.281D+00-0.433D-01-0.125D-02 0.106D+00 0.210D+00 + Coeff-Com: 0.108D+00-0.157D-01 0.620D+00 + Coeff: 0.298D+00-0.281D+00-0.433D-01-0.125D-02 0.106D+00 0.210D+00 + Coeff: 0.108D+00-0.157D-01 0.620D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.51D-08 MaxDP=3.88D-06 DE=-1.14D-09 OVMax= 3.80D-06 + + Cycle 470 Pass 1 IDiag 3: + E= 89.1509516954111 Delta-E= -0.000000000869 Rises=F Damp=F + DIIS: error= 2.48D-06 at cycle 470 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= 89.1509516954111 IErMin=10 ErrMin= 2.48D-06 + ErrMax= 2.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 1.20D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.302D+00-0.286D+00-0.424D-01-0.202D-02 0.102D+00 0.214D+00 + Coeff-Com: 0.995D-01 0.260D-02 0.722D+00-0.112D+00 + Coeff: 0.302D+00-0.286D+00-0.424D-01-0.202D-02 0.102D+00 0.214D+00 + Coeff: 0.995D-01 0.260D-02 0.722D+00-0.112D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.40D-09 MaxDP=2.71D-07 DE=-8.69D-10 OVMax= 2.73D-07 + + Cycle 471 Pass 2 IDiag 1: + SCF Done: E(UPM6D3) = 89.1509516954 A.U. after 471 cycles + NFock=470 Conv=0.64D-08 -V/T= 1.1201 + = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 + = 0.00000000000 + KE=-7.423627633969D+02 PE=-1.134284486779D+04 EE= 5.918666346989D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7548, after 0.7500 + Leave Link 502 at Tue May 4 23:06:15 2021, MaxMem= 100000000 cpu: 61.7 elap: 32.2 + (Enter /home/App/g16.b01/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Beta Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) 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+ 85 H 0.170364 0.000001 + 86 H 0.152898 -0.000000 + 87 H 0.124311 -0.000000 + 88 H 0.152418 -0.000012 + 89 H 0.131057 -0.000024 + 90 H 0.130062 -0.000000 + 91 H 0.171411 0.000000 + 92 H 0.157811 -0.000000 + 93 H 0.135764 -0.000000 + 94 H 0.134728 0.000000 + 95 H 0.107676 -0.000000 + 96 H 0.137901 0.000657 + 97 H 0.161403 -0.000248 + 98 H 0.179905 -0.042592 + 99 H 0.177089 -0.003136 + 100 H 0.096343 -0.000230 + 101 H 0.122134 0.000469 + 102 H 0.138148 -0.000003 + 103 H 0.147466 0.000001 + 104 H 0.157566 0.000003 + 105 H 0.129686 0.000000 + 106 H 0.137003 0.000000 + 107 H 0.100730 -0.000004 + 108 H 0.138142 0.000000 + 109 H 0.160152 0.000000 + 110 H 0.129197 -0.000000 + 111 H 0.140131 0.000000 + 112 H 0.135107 -0.000000 + 113 H 0.134080 0.000000 + 114 H 0.125075 -0.000228 + 115 H 0.144537 0.000082 + 116 H 0.129617 0.000009 + 117 H 0.148199 0.000000 + 118 H 0.111775 0.000171 + 119 H 0.182674 -0.000232 + 120 H -0.016957 0.920554 + 121 S -0.303409 0.001577 + 122 S 0.386381 -0.000449 + 123 S 0.172814 0.001690 + 124 S -0.545158 -0.002499 + 125 S 1.182697 0.004513 + 126 S -1.280967 0.003029 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.011571 0.000069 + 2 C 0.006446 -0.000069 + 3 C -0.079078 0.000152 + 4 C 0.235265 0.000001 + 5 C 0.207756 -0.000009 + 6 C 0.458831 -0.000065 + 7 C 0.223355 0.000000 + 8 C 0.225113 -0.000000 + 9 C 0.423427 0.000000 + 10 C 0.236767 0.000000 + 11 C 0.220075 -0.000000 + 12 C 0.448879 0.000000 + 13 C 0.241815 0.000000 + 14 C 0.214129 0.000000 + 15 C 0.444146 0.000000 + 16 C 0.240240 0.000001 + 17 C 0.227180 0.000000 + 18 C 0.476412 0.000020 + 19 C 0.222343 -0.000000 + 20 C 0.230930 0.000000 + 21 C 0.434182 -0.000000 + 22 C 0.257052 -0.001876 + 23 C 0.252021 0.984918 + 24 C 0.427334 0.000414 + 25 C 0.222488 0.000053 + 26 C 0.211248 -0.000000 + 27 C 0.440969 0.000018 + 28 C 0.227959 -0.000000 + 29 C 0.191935 0.000000 + 30 C 0.449314 -0.000000 + 31 C 0.154038 0.000693 + 32 C 0.216128 -0.000025 + 33 C 0.435014 0.001203 + 34 O 0.120599 0.000436 + 35 O -0.459919 -0.000001 + 36 O -0.436682 -0.000005 + 37 O -0.466082 0.000000 + 38 O -0.404341 -0.000000 + 39 O -0.443582 0.000000 + 40 O -0.461432 0.000001 + 41 O -0.481256 -0.000000 + 42 O -0.416762 -0.000000 + 43 O -0.474884 0.000002 + 44 O -0.470557 0.000034 + 45 O -0.455870 -0.000000 + 46 O -0.432649 0.000000 + 47 O -0.476831 0.002535 + 48 O -0.456710 0.000056 + 49 O -0.421245 0.000008 + 50 O -0.453152 -0.000005 + 51 O -0.431609 -0.000000 + 52 O -0.439940 0.000000 + 53 O -0.440359 0.000152 + 54 O -0.409368 0.001543 + 55 O 0.388133 0.001883 + 121 S -0.303409 0.001577 + 122 S 0.386381 -0.000449 + 123 S 0.172814 0.001690 + 124 S -0.545158 -0.002499 + 125 S 1.182697 0.004513 + 126 S -1.280967 0.003029 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.1762 Y= -7.4681 Z= -4.0487 Tot= 8.4968 + N-N= 6.255692235893D+03 E-N=-1.134284487450D+04 KE=-7.423627633969D+02 + Leave Link 601 at Tue May 4 23:06:15 2021, MaxMem= 100000000 cpu: 0.2 elap: 0.2 + (Enter /home/App/g16.b01/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Tue May 4 23:06:16 2021, MaxMem= 100000000 cpu: 0.9 elap: 0.5 + (Enter /home/App/g16.b01/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue May 4 23:06:16 2021, MaxMem= 100000000 cpu: 0.1 elap: 0.1 + (Enter /home/App/g16.b01/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Tue May 4 23:06:16 2021, MaxMem= 100000000 cpu: 0.5 elap: 0.3 + (Enter /home/App/g16.b01/g16/l716.exe) + Dipole =-6.93159912D-02-2.93816536D+00-1.59288439D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.016369351 -0.032723172 -0.093354095 + 2 6 0.029730186 -0.036687946 0.033766556 + 3 6 -1.837893741 -9.164565411 -10.431631719 + 4 6 -0.000396718 0.011950019 -0.004840662 + 5 6 0.032929831 -0.000007717 0.001843155 + 6 6 -0.025573490 -0.001947857 -0.052754345 + 7 6 -0.013837584 -0.006253001 -0.008879019 + 8 6 0.000705034 -0.003173500 -0.012106473 + 9 6 -0.012462104 -0.000419042 -0.021409452 + 10 6 -0.060573105 -0.008596093 0.005690481 + 11 6 0.016720821 -0.012274869 -0.000052461 + 12 6 0.036662258 -0.002758741 -0.017819265 + 13 6 0.013356866 0.006825924 0.019274984 + 14 6 -0.038212881 -0.026841376 -0.017558213 + 15 6 0.017861866 0.005325712 -0.062451128 + 16 6 0.012156478 0.021908199 0.001094547 + 17 6 -0.014814895 -0.008740584 -0.015015718 + 18 6 0.017304043 -0.020246572 0.027334815 + 19 6 0.025712824 -0.014759269 -0.012827836 + 20 6 -0.021464156 0.022260844 0.011285376 + 21 6 0.004304867 0.003248148 0.018948057 + 22 6 -0.002338333 -0.010325768 -0.024863100 + 23 6 -0.029961764 -0.000333012 0.007592832 + 24 6 0.000957779 -0.006526370 0.037363186 + 25 6 -0.007292070 0.035707626 -0.007005054 + 26 6 -0.001756504 0.024206725 0.037066608 + 27 6 -0.019011543 -0.014713234 0.000987783 + 28 6 -0.026271383 -0.026126263 0.010945202 + 29 6 0.017048415 -0.021975755 -0.006510875 + 30 6 0.012946906 0.063062402 -0.029742554 + 31 6 0.019331539 -0.002691999 -0.027014725 + 32 6 0.016627816 0.011782488 0.000769408 + 33 6 -0.009860960 -0.011990613 0.059821174 + 34 8 1.771710566 9.162813861 10.383691355 + 35 8 -0.000444166 -0.037711001 0.042925362 + 36 8 0.014465314 0.016500242 0.032808078 + 37 8 0.012766429 -0.013431208 0.038060716 + 38 8 0.001061379 0.048337816 -0.010592151 + 39 8 -0.023330264 0.014421656 0.031210315 + 40 8 0.013311293 -0.004836179 0.022633911 + 41 8 0.021145102 0.002757553 0.006972484 + 42 8 -0.005930567 -0.001703084 0.017085359 + 43 8 -0.005125084 0.011938829 0.000521174 + 44 8 -0.001736417 0.004635617 -0.014405578 + 45 8 0.019421841 -0.011482257 -0.026583304 + 46 8 -0.037728000 0.001996335 -0.006727152 + 47 8 0.013855500 0.029495391 0.008442795 + 48 8 -0.002036349 -0.016030322 -0.022408960 + 49 8 0.008576107 -0.010041450 -0.011680784 + 50 8 0.005949917 -0.014364843 0.005300858 + 51 8 -0.019040044 -0.005680905 0.000399233 + 52 8 0.018515775 -0.022689959 0.005644298 + 53 8 -0.020401726 0.016790454 -0.009590517 + 54 8 0.017010376 -0.022413664 -0.011830636 + 55 8 -219.661583310 1030.950018993 -50.252759378 + 56 1 -0.019161302 0.002543791 -0.006535484 + 57 1 0.004825066 0.029344215 0.050373353 + 58 1 0.027713931 0.052119464 0.015936551 + 59 1 -0.016183952 -0.004515681 -0.008672647 + 60 1 -0.009281694 -0.000412333 -0.013704808 + 61 1 0.005906321 -0.000811965 -0.005009318 + 62 1 -0.019727036 0.007811847 -0.008577373 + 63 1 -0.012392386 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-0.003380591 0.005284650 -0.000412138 + 109 1 0.003258891 0.018788264 -0.001128476 + 110 1 -0.002271039 0.005756407 -0.010940566 + 111 1 0.000906915 0.010439958 0.015534042 + 112 1 -0.001725948 -0.007154780 0.020701963 + 113 1 -0.002919542 -0.020343897 -0.007957587 + 114 1 0.026725941 0.000754367 0.038158859 + 115 1 0.002276905 -0.011176391 0.015755391 + 116 1 0.001010079 0.006382028 -0.003950779 + 117 1 -0.005411556 0.000106498 0.005686216 + 118 1 0.007669147 0.005733158 0.002187261 + 119 1 0.012025445 0.010563745 -0.019982289 + 120 1 -0.003819374 -0.005451351 0.003040935 + 121 16 -0.013589013 0.002053379 -0.003385546 + 122 16 0.030449205 -0.040450404 0.011955869 + 123 16 0.004808485 0.031666531 0.009101348 + 124 16 -0.285241072 0.093530972 0.029712405 + 125 16 219.870882556-1030.493229556 49.675652073 + 126 16 0.058669028 -0.526537829 0.491061869 + ------------------------------------------------------------------- + Cartesian Forces: Max 1030.950018993 RMS 76.752083007 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Tue May 4 23:06:16 2021, MaxMem= 100000000 cpu: 0.1 elap: 0.1 + (Enter /home/App/g16.b01/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 + Eigenvalues --- -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 + Eigenvalues --- -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 + Eigenvalues --- -0.00000 -0.00000 -0.00000 -0.00000 0.00000 + Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues --- 0.00001 0.00001 0.00010 0.00014 0.00037 + Eigenvalues --- 0.00193 0.00536 0.00590 0.00627 0.00727 + Eigenvalues --- 0.00781 0.00885 0.00934 0.00965 0.00985 + Eigenvalues --- 0.01030 0.01077 0.01097 0.01130 0.01140 + Eigenvalues --- 0.01163 0.01170 0.01236 0.01263 0.01315 + Eigenvalues --- 0.01376 0.01379 0.02100 0.02536 0.03827 + Eigenvalues --- 0.04088 0.04090 0.04094 0.04256 0.04286 + Eigenvalues --- 0.04292 0.04309 0.04313 0.04335 0.04353 + Eigenvalues --- 0.04476 0.04662 0.04689 0.04812 0.04885 + Eigenvalues --- 0.04909 0.04938 0.04986 0.05016 0.05023 + Eigenvalues --- 0.05052 0.05065 0.05069 0.05109 0.05256 + Eigenvalues --- 0.05281 0.05296 0.05310 0.05313 0.05323 + Eigenvalues --- 0.05325 0.05389 0.05416 0.05422 0.05464 + Eigenvalues --- 0.05541 0.05548 0.05562 0.05604 0.05644 + Eigenvalues --- 0.05680 0.05723 0.05818 0.06556 0.06654 + Eigenvalues --- 0.06703 0.06733 0.06749 0.06781 0.06808 + Eigenvalues --- 0.06825 0.06855 0.06877 0.06893 0.06929 + Eigenvalues --- 0.07011 0.07085 0.07159 0.07193 0.07215 + Eigenvalues --- 0.07230 0.07350 0.07889 0.09175 0.09387 + Eigenvalues --- 0.09471 0.09530 0.09634 0.09712 0.09751 + Eigenvalues --- 0.09843 0.09931 0.10240 0.10327 0.10437 + Eigenvalues --- 0.10629 0.10782 0.10919 0.11039 0.11182 + Eigenvalues --- 0.11242 0.11319 0.11352 0.11425 0.11814 + Eigenvalues --- 0.12214 0.12505 0.12768 0.12802 0.12920 + Eigenvalues --- 0.13161 0.13198 0.13315 0.13350 0.13421 + Eigenvalues --- 0.13484 0.13591 0.13727 0.13833 0.13943 + Eigenvalues --- 0.14110 0.14141 0.14206 0.14237 0.14264 + Eigenvalues --- 0.14382 0.14487 0.14683 0.14766 0.14820 + Eigenvalues --- 0.14913 0.15323 0.15612 0.15726 0.16007 + Eigenvalues --- 0.16028 0.16434 0.16446 0.16832 0.16866 + Eigenvalues --- 0.16992 0.17045 0.17123 0.17159 0.17357 + Eigenvalues --- 0.17570 0.17636 0.17662 0.17701 0.17719 + Eigenvalues --- 0.17880 0.17917 0.18072 0.18478 0.18774 + Eigenvalues --- 0.19030 0.19539 0.19550 0.19561 0.19635 + Eigenvalues --- 0.19752 0.19966 0.20013 0.20114 0.20141 + Eigenvalues --- 0.20315 0.20394 0.20635 0.20810 0.26705 + Eigenvalues --- 0.27348 0.27537 0.28019 0.28186 0.28344 + Eigenvalues --- 0.28423 0.28479 0.28679 0.29544 0.30758 + Eigenvalues --- 0.35371 0.39076 0.39512 0.40057 0.40498 + Eigenvalues --- 0.40682 0.41489 0.41525 0.41708 0.42594 + Eigenvalues --- 0.42813 0.48376 0.56927 0.57166 0.57787 + Eigenvalues --- 0.58602 0.59653 0.60251 0.60350 0.60999 + Eigenvalues --- 0.61428 0.61649 0.61853 0.62069 0.70489 + Eigenvalues --- 0.73830 0.74761 0.75958 0.76130 0.76246 + Eigenvalues --- 0.76538 0.76793 0.77330 0.77819 0.77961 + Eigenvalues --- 0.78185 0.79261 0.79350 0.81692 0.82078 + Eigenvalues --- 0.82222 0.82702 0.83624 0.83638 0.83682 + Eigenvalues --- 0.86082 0.86280 0.86332 0.86998 0.87349 + Eigenvalues --- 0.87527 0.87631 0.87779 0.88170 0.89192 + Eigenvalues --- 0.89469 0.90502 0.91813 0.93179 0.93404 + Eigenvalues --- 0.94523 0.94959 0.95181 0.95317 0.96660 + Eigenvalues --- 0.97521 0.97676 0.98487 0.99077 0.99301 + Eigenvalues --- 0.99632 0.99688 0.99754 0.99891 1.00164 + Eigenvalues --- 1.00731 1.00862 1.02079 1.02925 1.03499 + Eigenvalues --- 1.03841 1.03937 1.05074 1.05164 1.05595 + Eigenvalues --- 1.05781 1.07134 1.07212 1.07435 1.07441 + Eigenvalues --- 1.07827 1.07866 1.07953 1.09912 1.10173 + Eigenvalues --- 1.10573 1.11100 1.12852 1.13575 1.14672 + Eigenvalues --- 1.15082 1.15221 1.16206 1.16308 1.17752 + Eigenvalues --- 1.19788 1.22690 1.23258 1.24848 1.25258 + Eigenvalues --- 1.26158 1.29301 1.68124 3.27748 8.85682 + Eigenvalues --- 34.66996 36.28132 + Eigenvalue 1 is -5.11D-15 should be greater than 0.000000 Eigenvector: + Z34 Y34 Z3 X34 X114 + 1 0.66043 -0.46336 0.21821 -0.15867 0.09893 + X115 X31 X54 X116 X32 + 1 0.09893 0.09893 0.09893 0.09893 0.09893 + Eigenvalue 2 is -2.44D-15 should be greater than 0.000000 Eigenvector: + Y34 Z3 X3 X34 Z54 + 1 0.38922 0.30566 -0.27367 -0.22830 -0.17516 + Z114 Z115 Z31 Z119 Z118 + 1 -0.17516 -0.17516 -0.17516 -0.17516 -0.17516 + Eigenvalue 3 is -1.67D-15 should be greater than 0.000000 Eigenvector: + Y58 Y59 Z107 Z106 Z27 + 1 0.16222 0.13623 0.12479 0.12479 0.12479 + Z49 Z105 Z50 Z26 Z104 + 1 0.12479 0.12479 0.12479 0.12479 0.12479 + Eigenvalue 4 is -1.67D-15 should be greater than 0.000000 Eigenvector: + Y34 X34 X3 Z61 Z36 + 1 0.18279 -0.18220 0.14280 0.11002 0.11002 + Z4 Z60 Z62 Z64 Z5 + 1 0.11002 0.11002 0.11002 0.11002 0.11002 + Eigenvalue 5 is -1.55D-15 should be greater than 0.000000 Eigenvector: + Y3 X3 Z3 X58 Y58 + 1 0.32916 0.13844 -0.13268 -0.13197 0.12697 + Z34 Y59 X126 X125 X124 + 1 0.12662 0.11562 0.10177 0.10177 0.10177 + Eigenvalue 6 is -1.44D-15 should be greater than 0.000000 Eigenvector: + X3 X34 Y114 Y117 Y31 + 1 0.21612 0.18306 -0.12988 -0.12988 -0.12988 + Y115 Y32 Y116 Y54 Y119 + 1 -0.12988 -0.12988 -0.12988 -0.12988 -0.12988 + Eigenvalue 7 is -1.11D-15 should be greater than 0.000000 Eigenvector: + Y74 Y75 Y72 Y73 Y11 + 1 0.15813 0.15813 0.15813 0.15813 0.15813 + Y10 Y39 Y40 Y12 Y76 + 1 0.15813 0.15813 0.15813 0.15813 0.15813 + Eigenvalue 8 is -1.11D-15 should be greater than 0.000000 Eigenvector: + X34 X121 X122 X123 X55 + 1 0.35187 -0.11154 -0.11154 -0.11154 -0.11154 + X124 X125 X126 Z85 Z84 + 1 -0.11154 -0.11154 -0.11154 0.10618 0.10618 + Eigenvalue 9 is -1.11D-15 should be greater than 0.000000 Eigenvector: + Y58 Y59 Y2 Y3 Z34 + 1 0.26627 0.23364 0.18969 -0.17034 -0.15974 + X34 X58 X126 X125 X124 + 1 0.13276 -0.12606 -0.11335 -0.11335 -0.11335 + Eigenvalue 10 is -9.99D-16 should be greater than 0.000000 Eigenvector: + X3 Y111 Y51 Y29 Y110 + 1 0.14856 0.12122 0.12122 0.12122 0.12122 + Y113 Y30 Y112 Y108 Y28 + 1 0.12122 0.12122 0.12122 0.12122 0.12122 + Eigenvalue 11 is -7.77D-16 should be greater than 0.000000 Eigenvector: + Y58 Y59 X59 X3 X1 + 1 0.17953 0.15470 0.14531 0.13389 0.12221 + Y2 X56 X57 Z56 X2 + 1 0.12126 0.10976 0.10935 -0.10197 0.10161 + Eigenvalue 12 is -7.77D-16 should be greater than 0.000000 Eigenvector: + X3 X34 Y58 Y34 Y56 + 1 0.41449 -0.18483 0.15126 0.13634 -0.13400 + Y59 X59 Z67 Z7 Z66 + 1 0.12158 0.11632 -0.09342 -0.09342 -0.09342 + Eigenvalue 13 is -5.55D-16 should be greater than 0.000000 Eigenvector: + X34 X64 X6 X65 X36 + 1 0.25601 -0.14960 -0.14960 -0.14960 -0.14960 + X35 X62 X61 X4 X5 + 1 -0.14960 -0.14960 -0.14960 -0.14960 -0.14960 + Eigenvalue 14 is -4.44D-16 should be greater than 0.000000 Eigenvector: + X34 X58 X3 X2 X57 + 1 0.21443 -0.20993 -0.18213 -0.18120 -0.17815 + X56 X1 X59 Z34 Z67 + 1 -0.17798 -0.17307 -0.16396 -0.08124 -0.08065 + Eigenvalue 15 is -3.33D-16 should be greater than 0.000000 Eigenvector: + X3 Y58 Y59 Y2 Y1 + 1 0.22796 -0.20056 -0.19676 -0.19163 -0.17409 + Y57 Y56 X34 X110 X109 + 1 -0.17165 -0.16401 -0.10592 -0.10350 -0.10350 + Eigenvalue 16 is -3.33D-16 should be greater than 0.000000 Eigenvector: + Y105 Y104 Y26 Y49 Y107 + 1 0.15486 0.15486 0.15486 0.15486 0.15486 + Y102 Y27 Y25 Y106 Y103 + 1 0.15486 0.15486 0.15486 0.15486 0.15486 + Eigenvalue 17 is -3.33D-16 should be greater than 0.000000 Eigenvector: + X3 Y56 Y34 Y57 Y1 + 1 0.46070 0.19493 0.18646 0.15999 0.14884 + Y41 Y82 Y80 Y83 Y81 + 1 -0.11738 -0.11738 -0.11738 -0.11738 -0.11738 + Eigenvalue 18 is -1.11D-16 should be greater than 0.000000 Eigenvector: + X58 Y58 Y59 Y56 Z56 + 1 0.16761 -0.16588 -0.13592 0.12202 0.11947 + X92 X94 X91 X45 X20 + 1 0.10196 0.10196 0.10196 0.10196 0.10196 + Eigenvalue 19 is -1.11D-16 should be greater than 0.000000 Eigenvector: + X3 Z56 Z57 Z58 Z1 + 1 0.21850 0.11916 0.11119 0.10663 0.10445 + Z85 Z16 Z44 Z84 Z88 + 1 0.09295 0.09295 0.09295 0.09295 0.09295 + Eigenvalue 20 is 0.00D+00 Eigenvector: + X3 Y58 Z71 Z70 Z37 + 1 0.19699 -0.15384 -0.13542 -0.13542 -0.13542 + Z9 Z69 Z8 Z68 Z38 + 1 -0.13542 -0.13542 -0.13542 -0.13542 -0.13542 + Eigenvalue 21 is 0.00D+00 Eigenvector: + Y56 Y57 Y1 Z59 X59 + 1 0.39316 0.29728 0.26667 -0.17013 -0.15205 + X1 X3 Y82 Y83 Y41 + 1 -0.10765 0.10190 0.09480 0.09480 0.09480 + Eigenvalue 22 is 2.22D-16 Eigenvector: + X34 Z59 Z2 Z1 Z58 + 1 0.20907 0.12861 0.12353 0.12043 0.11986 + Z57 X59 Z56 X1 X56 + 1 0.11868 0.11700 0.11661 0.11417 0.11265 + Eigenvalue 23 is 2.22D-16 Eigenvector: + Z59 Z2 Z1 Z58 Z57 + 1 0.19283 0.18626 0.18226 0.18153 0.18000 + Z56 Y34 Z101 Z47 Z99 + 1 0.17733 0.12059 0.09598 0.09598 0.09598 + Eigenvalue 24 is 4.44D-16 Eigenvector: + X3 Y58 Y59 Y65 Y64 + 1 0.14600 -0.14326 -0.12622 -0.11791 -0.11791 + Y36 Y6 Y35 Y4 Y60 + 1 -0.11791 -0.11791 -0.11791 -0.11791 -0.11791 + Eigenvalue 25 is 6.66D-16 Eigenvector: + X34 X83 X81 X41 X15 + 1 0.22601 -0.14057 -0.14057 -0.14057 -0.14057 + X78 X14 X82 X13 X42 + 1 -0.14057 -0.14057 -0.14057 -0.14057 -0.14057 + Eigenvalue 26 is 6.66D-16 Eigenvector: + X58 Y58 X72 X77 X40 + 1 0.15519 -0.11874 0.11753 0.11753 0.11753 + X10 X12 X73 X75 X76 + 1 0.11753 0.11753 0.11753 0.11753 0.11753 + Eigenvalue 27 is 6.66D-16 Eigenvector: + Z56 Y56 X86 X87 X84 + 1 0.13976 0.12912 0.12802 0.12802 0.12802 + X17 X85 X16 X43 X44 + 1 0.12802 0.12802 0.12802 0.12802 0.12802 + Eigenvalue 28 is 6.66D-16 Eigenvector: + Y44 Y89 Y88 Y84 Y18 + 1 0.12844 0.12844 0.12844 0.12844 0.12844 + Y16 Y85 Y43 Y17 Y87 + 1 0.12844 0.12844 0.12844 0.12844 0.12844 + Eigenvalue 29 is 8.88D-16 Eigenvector: + Y56 Y57 Y1 Z46 Z91 + 1 0.18855 0.16484 0.15728 0.11368 0.11368 + Z94 Z19 Z90 Z21 Z95 + 1 0.11368 0.11368 0.11368 0.11368 0.11368 + Eigenvalue 30 is 8.88D-16 Eigenvector: + X34 Z34 X91 X92 X19 + 1 0.29668 -0.15660 -0.14411 -0.14411 -0.14411 + X20 X46 X45 X94 X90 + 1 -0.14411 -0.14411 -0.14411 -0.14411 -0.14411 + Eigenvalue 31 is 1.11D-15 Eigenvector: + X34 Y34 Z34 Z121 Z122 + 1 0.40539 -0.16736 0.13908 0.13570 0.13570 + Z123 Z124 Z55 Z125 Z126 + 1 0.13570 0.13570 0.13570 0.13570 0.13570 + Eigenvalue 32 is 1.33D-15 Eigenvector: + X3 Y3 Y56 Y57 Y1 + 1 0.21565 -0.13893 -0.13491 -0.12908 -0.12722 + Y2 Y59 Z3 Y58 Y74 + 1 -0.11386 -0.10995 0.10968 -0.10705 0.09579 + Eigenvalue 33 is 1.33D-15 Eigenvector: + X3 Z59 Z2 Y3 Z1 + 1 0.17350 0.13404 0.12482 -0.11988 0.11920 + Z58 Z57 X58 Z56 X99 + 1 0.11817 0.11602 -0.11380 0.11227 0.10451 + Eigenvalue 34 is 1.55D-15 Eigenvector: + Z3 Y34 Y3 X34 Y121 + 1 0.55508 0.26775 -0.24302 0.22585 0.19732 + Y123 Y122 Y124 Y126 Y55 + 1 0.19732 0.19732 0.19732 0.19732 0.19732 + Eigenvalue 35 is 2.22D-15 Eigenvector: + Z3 Y34 Z116 Z53 Z117 + 1 0.38005 0.20113 0.14524 0.14524 0.14524 + Z32 Z33 Z118 Z119 Z31 + 1 0.14524 0.14524 0.14524 0.14524 0.14524 + Eigenvalue 36 is 2.89D-15 Eigenvector: + Y3 Z34 Y34 X34 X122 + 1 0.67845 0.30603 0.26678 0.18346 -0.11127 + X121 X123 X55 X124 X125 + 1 -0.11127 -0.11127 -0.11127 -0.11127 -0.11127 + Eigenvalue 37 is 1.59D-07 Eigenvector: + X79 Y80 X83 Z80 Z83 + 1 0.39504 0.31436 -0.31156 0.30050 -0.25804 + Y81 Y42 X13 Y14 X81 + 1 0.23383 -0.21220 0.17495 0.17259 -0.16929 + Eigenvalue 38 is 2.00D-07 Eigenvector: + X91 X95 Y93 Y92 X94 + 1 0.38228 -0.33383 -0.33009 -0.31766 -0.28892 + Y94 X90 Y46 Y20 X21 + 1 0.24923 0.24702 0.23904 -0.20755 -0.20556 + Eigenvalue 39 is 2.32D-07 Eigenvector: + X112 Z108 Z109 Z52 Z51 + 1 0.33102 -0.32827 -0.30330 -0.29627 0.29461 + Z110 X108 Z111 X111 Z28 + 1 0.28641 -0.28465 0.26651 -0.24684 -0.20803 + Eigenvalue 40 is 2.57D-07 Eigenvector: + Z103 Z107 Z106 Y104 Y102 + 1 0.39744 -0.38498 -0.33213 -0.31087 0.25877 + Z102 Z27 Y50 Z25 Y49 + 1 0.23729 -0.23559 0.20678 0.19758 -0.19442 + Eigenvalue 41 is 4.02D-07 Eigenvector: + Y119 Y116 X115 Y115 X117 + 1 0.40062 -0.37381 0.33589 -0.25708 -0.24932 + X54 X114 X53 X116 X31 + 1 0.22469 0.22468 -0.20732 -0.18873 0.17822 + Eigenvalue 42 is 4.55D-07 Eigenvector: + Y64 Z61 Y60 Z35 Y63 + 1 0.39482 -0.34685 -0.28327 0.26283 -0.25129 + Z63 X64 Z36 Y6 Y65 + 1 0.24434 0.22966 -0.20924 0.19960 0.18805 + Eigenvalue 43 is 5.07D-07 Eigenvector: + Z56 X57 Z59 X58 Z58 + 1 0.51888 -0.42309 -0.35894 0.35242 -0.27485 + Z1 Y56 X2 Y58 Z2 + 1 0.19066 -0.18730 0.17414 0.16541 -0.13489 + Eigenvalue 44 is 5.54D-07 Eigenvector: + Z97 X101 X99 X100 X98 + 1 0.35202 -0.33484 0.33228 -0.32243 0.29452 + Z101 X24 X23 X48 Z47 + 1 -0.27616 -0.21270 0.18885 -0.17928 -0.17244 + Eigenvalue 45 is 5.86D-07 Eigenvector: + Z67 Y66 Z71 Y68 Z69 + 1 0.44509 0.35292 -0.31932 -0.30394 -0.28334 + Y37 Z38 Z7 Z37 Y67 + 1 -0.24153 0.20730 0.18710 -0.17824 0.16112 + Eigenvalue 46 is 6.48D-07 Eigenvector: + Z85 X86 X89 Z89 X44 + 1 0.41350 0.40686 -0.29901 -0.29340 -0.22285 + Z43 Z84 X17 Z16 X87 + 1 -0.20548 0.19661 0.19389 0.19336 0.18608 + Eigenvalue 47 is 6.78D-07 Eigenvector: + Y70 X69 Y67 Y71 X67 + 1 0.40435 0.31899 -0.30581 0.30514 -0.25249 + Y66 Y9 X38 Y68 Y7 + 1 -0.23968 0.23897 -0.23785 -0.21518 -0.17521 + Eigenvalue 48 is 6.87D-07 Eigenvector: + Z91 Y90 Z93 Z45 Z46 + 1 0.44007 -0.32094 -0.29841 -0.24638 0.23980 + Z95 Y92 Y45 Z19 Z90 + 1 -0.22574 0.21946 0.20575 0.20572 0.20245 + Eigenvalue 49 is 7.54D-07 Eigenvector: + Z105 X104 X102 Z106 X49 + 1 0.40795 -0.37141 0.37033 -0.32783 -0.28142 + X50 Z103 Z50 X25 X26 + 1 0.25817 -0.20000 -0.19444 0.16105 -0.15892 + Eigenvalue 50 is 7.77D-07 Eigenvector: + Y77 Y74 Y76 X73 Y12 + 1 0.43210 -0.38649 0.27111 -0.25873 0.24393 + X75 Z73 Y75 Y40 Y11 + 1 0.24260 -0.22266 -0.21224 0.20023 -0.19398 + Eigenvalue 51 is 8.10D-07 Eigenvector: + Y118 Y114 X117 Y117 Z116 + 1 0.37630 -0.35832 0.26094 -0.24952 0.23070 + X116 Z54 Z115 X54 Y53 + 1 0.21699 -0.21398 -0.21246 -0.20080 0.20032 + Eigenvalue 52 is 8.80D-07 Eigenvector: + X113 X112 Y109 Y111 X110 + 1 0.34214 0.27724 0.27471 -0.27380 -0.26926 + Z113 X111 Y52 Z109 X30 + 1 0.26029 -0.24515 0.21690 -0.21055 0.20819 + Eigenvalue 53 is 1.12D-06 Eigenvector: + Z92 Z94 Z95 Z93 Z21 + 1 0.39837 -0.37116 -0.34506 0.28801 -0.24111 + X90 Z20 Y94 Z46 X94 + 1 -0.23804 0.22432 0.21007 -0.20559 0.18125 + Eigenvalue 54 is 1.29D-06 Eigenvector: + Y62 X61 X65 Y60 Y65 + 1 0.43153 0.41261 -0.30055 -0.28162 -0.25552 + X35 X63 Y63 Y36 Y5 + 1 -0.24200 -0.22418 0.21761 -0.20198 0.19013 + Eigenvalue 55 is 1.31D-06 Eigenvector: + Y82 Y78 Y79 Z81 Y83 + 1 0.39813 -0.39150 -0.38001 -0.28752 0.26510 + Y41 Y13 Z79 Y15 Z83 + 1 0.24995 -0.24428 0.22422 0.21484 -0.19481 + Eigenvalue 56 is 1.37D-06 Eigenvector: + Y99 Y100 X98 X96 Z96 + 1 0.36705 -0.32602 -0.28670 0.26836 0.26788 + X99 X48 X47 X97 Y97 + 1 -0.26331 0.25792 -0.24753 0.21432 -0.21044 + Eigenvalue 57 is 1.45D-06 Eigenvector: + Z113 Y108 Y112 Z110 Z109 + 1 0.37262 -0.36609 0.35162 -0.27600 -0.25058 + X113 Z112 Z30 X110 Z111 + 1 -0.23368 0.22592 0.20054 0.19889 -0.17580 + Eigenvalue 58 is 1.60D-06 Eigenvector: + X78 X82 Y80 Y81 Z81 + 1 0.35963 -0.34030 -0.33038 -0.25346 0.24418 + Z80 Z82 X81 Y42 Y83 + 1 0.24333 -0.21807 0.21136 0.20644 0.19689 + Eigenvalue 59 is 1.80D-06 Eigenvector: + Z88 Y86 Z87 Z84 Y89 + 1 0.41442 -0.38034 -0.34342 -0.27715 0.24003 + X86 Y44 Y87 Y17 Z18 + 1 0.23810 0.22269 -0.20424 -0.18896 0.17358 + Eigenvalue 60 is 1.82D-06 Eigenvector: + X106 X107 X103 Y105 X104 + 1 0.44128 0.36716 -0.31930 0.30851 -0.27675 + X27 X102 Y103 Y106 X25 + 1 0.27645 -0.25424 -0.22632 -0.18170 -0.17806 + Eigenvalue 61 is 2.02D-06 Eigenvector: + Z75 Y72 Z76 Y74 Y39 + 1 0.40635 0.36784 -0.33901 -0.23069 -0.22974 + Y76 Z73 Z40 X74 Z74 + 1 -0.22945 -0.20949 -0.18747 -0.17784 0.17757 + Eigenvalue 62 is 2.10D-06 Eigenvector: + Y101 Y98 X96 X100 Y97 + 1 0.39661 -0.34722 0.34601 -0.26071 -0.25937 + X97 Z96 X101 X47 X22 + 1 0.23408 -0.22370 -0.22363 -0.20184 0.18546 + Eigenvalue 63 is 2.35D-06 Eigenvector: + X64 Z62 Z65 X63 X60 + 1 0.39006 0.37109 -0.36049 -0.27832 -0.25993 + Y64 X6 X65 Y63 Z61 + 1 -0.23532 0.19837 0.19204 0.17261 0.15314 + Eigenvalue 64 is 2.43D-06 Eigenvector: + X118 X119 X114 Z119 X33 + 1 0.44785 0.32054 -0.31765 0.29049 0.25610 + Z115 X116 X115 X117 Z116 + 1 -0.24599 -0.23204 -0.22624 -0.22395 -0.20976 + Eigenvalue 65 is 2.96D-06 Eigenvector: + Z77 Z73 Z72 Z76 Y72 + 1 0.39068 -0.34230 -0.31279 0.27035 0.26845 + X74 Z12 Y76 X77 Z39 + 1 0.24050 0.23256 -0.21614 -0.20834 0.19481 + Eigenvalue 66 is 5.05D-06 Eigenvector: + X88 X84 Y85 Y89 Y87 + 1 0.42824 -0.41190 0.39232 -0.28260 -0.25618 + X43 X18 X85 X87 X16 + 1 0.24012 0.22117 -0.19625 -0.18687 -0.18562 + Eigenvalue 67 is 6.77D-06 Eigenvector: + Z70 Z69 Y68 Z68 Z9 + 1 0.44034 -0.34188 -0.28122 -0.24739 0.23667 + X66 X68 Y71 Z66 Z38 + 1 0.23436 -0.22894 0.22215 -0.20882 0.20803 + Quadratic step=7.216D+02 exceeds max=3.000D-01 adjusted using Lamda=-4.938D+03. + Angle between NR and scaled steps= 86.61 degrees. + Angle between quadratic step and forces= 0.04 degrees. + Linear search not attempted -- first point. + B after Tr= -0.000001 0.000008 0.000006 + Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 24.88883 -0.01637 0.00000 -0.00000 -0.00000 24.88882 + Y1 5.69165 -0.03272 0.00000 -0.00001 -0.00001 5.69164 + Z1 9.74186 -0.09335 0.00000 -0.00002 -0.00002 9.74184 + X2 22.89139 0.02973 0.00000 0.00001 0.00001 22.89139 + Y2 5.72077 -0.03669 0.00000 -0.00001 -0.00001 5.72076 + Z2 7.98322 0.03377 0.00000 0.00000 0.00001 7.98323 + X3 21.42212 -1.83789 0.00000 -0.00037 -0.00037 21.42175 + Y3 1.64160 -9.16457 0.00000 -0.00185 -0.00184 1.63976 + Z3 11.82131 -10.43163 0.00000 -0.00210 -0.00210 11.81922 + X4 18.30941 -0.00040 0.00000 -0.00000 -0.00000 18.30940 + Y4 -6.24706 0.01195 0.00000 -0.00000 0.00000 -6.24706 + Z4 23.30599 -0.00484 0.00000 -0.00001 -0.00000 23.30599 + X5 20.63921 0.03293 0.00000 0.00001 0.00001 20.63922 + Y5 -4.52873 -0.00001 0.00000 -0.00000 -0.00000 -4.52873 + Z5 23.21491 0.00184 0.00000 -0.00000 -0.00000 23.21491 + X6 18.10732 -0.02557 0.00000 -0.00001 -0.00001 18.10731 + Y6 -3.60994 -0.00195 0.00000 -0.00000 -0.00000 -3.60995 + Z6 19.80433 -0.05275 0.00000 -0.00002 -0.00001 19.80432 + X7 26.67159 -0.01384 0.00000 -0.00000 -0.00000 26.67159 + Y7 -1.43827 -0.00625 0.00000 -0.00001 -0.00000 -1.43827 + Z7 4.72197 -0.00888 0.00000 -0.00001 -0.00000 4.72197 + X8 26.22335 0.00071 0.00000 0.00000 -0.00000 26.22335 + Y8 0.47463 -0.00317 0.00000 -0.00001 -0.00000 0.47463 + Z8 2.53648 -0.01211 0.00000 -0.00001 -0.00000 2.53648 + X9 22.39968 -0.01246 0.00000 -0.00000 -0.00000 22.39968 + Y9 -0.93258 -0.00042 0.00000 -0.00001 -0.00000 -0.93258 + Z9 4.08168 -0.02141 0.00000 -0.00001 -0.00001 4.08167 + X10 18.23297 -0.06057 0.00000 -0.00001 -0.00001 18.23295 + Y10 -3.36730 -0.00860 0.00000 -0.00001 -0.00000 -3.36731 + Z10 11.41198 0.00569 0.00000 -0.00000 0.00000 11.41198 + X11 18.38645 0.01672 0.00000 0.00000 0.00000 18.38645 + Y11 -5.41936 -0.01227 0.00000 -0.00001 -0.00000 -5.41936 + Z11 9.38092 -0.00005 0.00000 -0.00000 -0.00000 9.38092 + X12 22.36415 0.03666 0.00000 0.00001 0.00001 22.36416 + Y12 -4.46542 -0.00276 0.00000 -0.00001 -0.00000 -4.46542 + Z12 10.91217 -0.01782 0.00000 -0.00001 -0.00000 10.91216 + X13 31.30936 0.01336 0.00000 0.00000 0.00000 31.30936 + Y13 -0.05027 0.00683 0.00000 -0.00000 0.00000 -0.05027 + Z13 12.43028 0.01927 0.00000 -0.00000 0.00000 12.43028 + X14 29.38524 -0.03821 0.00000 -0.00001 -0.00001 29.38523 + Y14 -0.55558 -0.02684 0.00000 -0.00001 -0.00001 -0.55559 + Z14 10.44145 -0.01756 0.00000 -0.00001 -0.00000 10.44145 + X15 33.30756 0.01786 0.00000 0.00000 0.00000 33.30756 + Y15 -0.49568 0.00533 0.00000 -0.00000 0.00000 -0.49568 + Z15 8.62123 -0.06245 0.00000 -0.00002 -0.00001 8.62122 + X16 26.99417 0.01216 0.00000 0.00000 0.00000 26.99417 + Y16 11.87413 0.02191 0.00000 0.00000 0.00000 11.87414 + Z16 16.11267 0.00109 0.00000 -0.00001 -0.00000 16.11267 + X17 25.08139 -0.01481 0.00000 -0.00000 -0.00000 25.08139 + Y17 11.13566 -0.00874 0.00000 -0.00001 -0.00000 11.13566 + Z17 14.09753 -0.01502 0.00000 -0.00001 -0.00000 14.09752 + X18 25.09443 0.01730 0.00000 0.00000 0.00000 25.09443 + Y18 8.15419 -0.02025 0.00000 -0.00001 -0.00000 8.15418 + Z18 17.26448 0.02733 0.00000 0.00000 0.00000 17.26449 + X19 32.99840 0.02571 0.00000 0.00000 0.00001 32.99840 + Y19 6.82272 -0.01476 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-0.00001 -0.00000 11.84590 + X124 12.97873 -0.28524 0.00000 -0.00006 -0.00006 12.97868 + Y124 7.65694 0.09353 0.00000 0.00001 0.00002 7.65696 + Z124 12.99196 0.02971 0.00000 -0.00000 0.00000 12.99196 + X125 16.48200 219.87088 0.00000 0.04421 0.04421 16.52621 + Y125 6.23591********** 0.00000 -0.20715 -0.20715 6.02876 + Z125 12.19021 49.67565 0.00000 0.00988 0.00989 12.20009 + X126 16.54572 0.05867 0.00000 0.00001 0.00002 16.54574 + Y126 4.47582 -0.52654 0.00000 -0.00020 -0.00019 4.47563 + Z126 14.33799 0.49106 0.00000 0.00019 0.00020 14.33819 + Item Value Threshold Converged? + Maximum Force ******** 0.000450 NO + RMS Force ******** 0.000300 NO + Maximum Displacement 0.207321 0.001800 NO + RMS Displacement 0.015432 0.001200 NO + Predicted change in Energy=-4.460857D+02 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue May 4 23:06:17 2021, MaxMem= 100000000 cpu: 0.5 elap: 0.3 + (Enter /home/App/g16.b01/g16/l9999.exe) + 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5.7 seconds. + Elapsed time: 0 days 0 hours 0 minutes 34.5 seconds. + File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 13 Scr= 2 + Normal termination of Gaussian 16 at Tue May 4 23:06:17 2021. diff --git a/tests/gaussian/no_input_orient.gaussianlog b/tests/gaussian/no_input_orient.gaussianlog new file mode 100644 index 000000000..565fafb47 --- /dev/null +++ b/tests/gaussian/no_input_orient.gaussianlog @@ -0,0 +1,331 @@ + Entering Gaussian System, Link 0=g16 + Initial command: + /home/jzzeng/soft/g16/l1.exe "/home/jzzeng/test/Gau-15026.inp" -scrdir="/home/jzzeng/test/" + Entering Link 1 = /home/jzzeng/soft/g16/l1.exe PID= 15028. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision A.03, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 + 25-Jun-2019 + ****************************************** + %nproc=28 + Will use up to 28 processors via shared memory. + -------------------- + #force b3lyp/6-31g** + -------------------- + 1/10=7,30=1,38=1/1,3; + 2/12=2,17=6,18=5,40=1/2; + 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/29=1/1,2,3,16; + 1/10=7,30=1/3; + 99//99; + ------- + methane + ------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 1.07422 -0.06034 0.02917 + H 2.16642 -0.06034 0.02917 + H 0.71015 -0.92887 -0.52401 + H 0.71015 0.85299 -0.44641 + H 0.71015 -0.10514 1.05793 + + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.092200 0.000000 + 3 H 1.092199 1.783557 0.000000 + 4 H 1.092197 1.783556 1.783549 0.000000 + 5 H 1.092200 1.783557 1.783554 1.783550 0.000000 + Stoichiometry CH4 + Framework group C1[X(CH4)] + Deg. of freedom 9 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.000001 0.000000 0.000000 + 2 1 0 -1.092201 0.000000 0.000000 + 3 1 0 0.364069 -0.813864 -0.630855 + 4 1 0 0.364069 -0.139406 1.020252 + 5 1 0 0.364069 0.953270 -0.389397 + --------------------------------------------------------------------- + Rotational constants (GHZ): 157.6380023 157.6375616 157.6370163 + Standard basis: 6-31G(d,p) (6D, 7F) + There are 35 symmetry adapted cartesian basis functions of A symmetry. + There are 35 symmetry adapted basis functions of A symmetry. + 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 13.4083363407 Hartrees. + NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 35 RedAO= T EigKep= 1.79D-02 NBF= 35 + NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 35 + ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Keep R1 ints in memory in canonical form, NReq=24354403. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB3LYP) = -40.5240137309 A.U. after 8 cycles + NFock= 8 Conv=0.23D-08 -V/T= 2.0111 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -10.16717 -0.69034 -0.38827 -0.38827 -0.38827 + Alpha virt. eigenvalues -- 0.11818 0.17670 0.17670 0.17670 0.52921 + Alpha virt. eigenvalues -- 0.52921 0.52921 0.87424 0.87424 0.87424 + Alpha virt. eigenvalues -- 0.92208 1.10023 1.36345 1.36345 2.04806 + Alpha virt. eigenvalues -- 2.04806 2.04806 2.05141 2.05142 2.05142 + Alpha virt. eigenvalues -- 2.62952 2.62953 2.62953 2.91074 2.91074 + Alpha virt. eigenvalues -- 3.11458 3.41994 3.41994 3.41994 4.42248 + Condensed to atoms (all electrons): + 1 2 3 4 5 + 1 C 4.899051 0.392830 0.392830 0.392830 0.392830 + 2 H 0.392830 0.573073 -0.027832 -0.027832 -0.027832 + 3 H 0.392830 -0.027832 0.573075 -0.027833 -0.027832 + 4 H 0.392830 -0.027832 -0.027833 0.573074 -0.027833 + 5 H 0.392830 -0.027832 -0.027832 -0.027833 0.573075 + Mulliken charges: + 1 + 1 C -0.470371 + 2 H 0.117593 + 3 H 0.117593 + 4 H 0.117593 + 5 H 0.117593 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.000000 + Electronic spatial extent (au): = 35.4329 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -8.2465 YY= -8.2465 ZZ= -8.2465 + XY= -0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= -0.0000 ZZ= -0.0000 + XY= -0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -0.7604 YYY= 0.2130 ZZZ= 0.4937 XYY= 0.3802 + XXY= -0.0000 XXZ= 0.0000 XZZ= 0.3802 YZZ= -0.2130 + YYZ= -0.4937 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -14.9429 YYYY= -15.1704 ZZZZ= -15.1704 XXXY= -0.0000 + XXXZ= 0.0000 YYYX= 0.1275 YYYZ= 0.0000 ZZZX= 0.2954 + ZZZY= -0.0000 XXYY= -5.2843 XXZZ= -5.2843 YYZZ= -5.0568 + XXYZ= 0.0000 YYXZ= -0.2954 ZZXY= -0.1275 + N-N= 1.340833634068D+01 E-N=-1.198747475070D+02 KE= 4.007727827872D+01 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000000623 -0.000000654 0.000000794 + 2 1 -0.000215948 -0.000000016 -0.000000010 + 3 1 0.000072325 0.000170842 0.000109258 + 4 1 0.000071925 -0.000178640 0.000093176 + 5 1 0.000072322 0.000008469 -0.000203220 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000215948 RMS 0.000111163 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- first step. + The second derivative matrix: + X1 Y1 Z1 X2 Y2 + X1 0.66422 + Y1 -0.00000 0.66422 + Z1 0.00000 -0.00000 0.66422 + X2 -0.34560 -0.00000 0.00000 0.34560 + Y2 -0.00000 -0.07628 -0.00000 0.00000 0.05678 + Z2 0.00000 -0.00000 -0.07628 -0.00000 0.00000 + X3 -0.10621 -0.07139 -0.04547 -0.00000 -0.02998 + Y3 -0.07139 -0.24659 -0.10847 0.00000 0.00907 + Z3 -0.04547 -0.10847 -0.14537 0.00000 0.00550 + X4 -0.10621 0.07507 -0.03909 -0.00000 0.03153 + Y4 0.07507 -0.26461 0.09806 -0.00000 0.00998 + Z4 -0.03909 0.09806 -0.12735 0.00000 -0.00497 + X5 -0.10621 -0.00368 0.08456 0.00000 -0.00155 + Y5 -0.00368 -0.07674 0.01040 -0.00000 0.00046 + Z5 0.08456 0.01041 -0.31522 0.00000 -0.00053 + Z2 X3 Y3 Z3 X4 + Z2 0.05678 + X3 -0.01910 0.08887 + Y3 0.00550 0.07656 0.23942 + Z3 0.00394 0.04876 0.11633 0.13087 + X4 -0.01642 0.00867 -0.01076 0.01119 0.08887 + Y4 -0.00497 0.00975 -0.01251 0.01323 -0.08051 + Z4 0.00302 0.01208 -0.01579 0.01685 0.04192 + X5 0.03551 0.00867 0.00559 -0.01448 0.00867 + Y5 -0.00053 0.01507 0.01062 -0.02659 -0.01533 + Z5 0.01255 0.00372 0.00244 -0.00628 0.00240 + Y4 Z4 X5 Y5 Z5 + Y4 0.25875 + Z4 -0.10517 0.11154 + X5 -0.00431 -0.01491 0.08887 + Y5 0.00840 0.02787 0.00395 0.05726 + Z5 -0.00116 -0.00406 -0.09068 -0.01116 0.31302 + ITU= 0 + Eigenvalues --- 0.11268 0.11268 0.13515 0.13515 0.13515 + Eigenvalues --- 0.34560 0.81139 0.81139 0.81140 + Angle between quadratic step and forces= 0.37 degrees. + Linear search not attempted -- first point. + B after Tr= -0.000001 0.000000 -0.000000 + Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 2.02998 -0.00000 0.00000 -0.00000 -0.00000 2.02998 + Y1 -0.11403 -0.00000 0.00000 0.00000 0.00000 -0.11403 + Z1 0.05512 0.00000 0.00000 -0.00000 -0.00000 0.05512 + X2 4.09394 -0.00022 0.00000 -0.00063 -0.00063 4.09331 + Y2 -0.11403 -0.00000 0.00000 -0.00000 -0.00000 -0.11403 + Z2 0.05512 -0.00000 0.00000 0.00000 -0.00000 0.05512 + X3 1.34199 0.00007 0.00000 0.00021 0.00021 1.34220 + Y3 -1.75531 0.00017 0.00000 0.00049 0.00049 -1.75482 + Z3 -0.99024 0.00011 0.00000 0.00032 0.00032 -0.98992 + X4 1.34199 0.00007 0.00000 0.00021 0.00021 1.34220 + Y4 1.61192 -0.00018 0.00000 -0.00051 -0.00051 1.61140 + Z4 -0.84359 0.00009 0.00000 0.00027 0.00027 -0.84332 + X5 1.34199 0.00007 0.00000 0.00021 0.00021 1.34220 + Y5 -0.19869 0.00001 0.00000 0.00002 0.00002 -0.19866 + Z5 1.99920 -0.00020 0.00000 -0.00059 -0.00059 1.99861 + Item Value Threshold Converged? + Maximum Force 0.000216 0.000450 YES + RMS Force 0.000111 0.000300 YES + Maximum Displacement 0.000628 0.001800 YES + RMS Displacement 0.000322 0.001200 YES + Predicted change in Energy=-2.681743D-07 + Optimization completed. + -- Stationary point found. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + 1\1\GINC-LOCALHOST\Force\RB3LYP\6-31G(d,p)\C1H4\JZZENG\25-Jun-2019\0\\ + #force b3lyp/6-31g**\\methane\\0,1\C,1.07422,-0.06034,0.02917\H,2.1664 + 2,-0.06034,0.02917\H,0.71015,-0.92887,-0.52401\H,0.71015,0.85299,-0.44 + 641\H,0.71015,-0.10514,1.05793\\Version=ES64L-G16RevA.03\State=1-A\HF= + -40.5240137\RMSD=2.291e-09\RMSF=1.112e-04\Dipole=-0.0000018,0.0000007, + -0.0000007\Quadrupole=0.0000105,-0.0000083,-0.0000022,-0.000001,0.0000 + 01,0.0000025\PG=C01 [X(C1H4)]\\@ + + + SEE YOU NOW, + YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. + AND THUS DO WE OF WISDOM AND OF REACH... + BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 + Job cpu time: 0 days 0 hours 1 minutes 11.1 seconds. + Elapsed time: 0 days 0 hours 0 minutes 3.2 seconds. + File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 16 at Tue Jun 25 00:14:07 2019. diff --git a/tests/gaussian/waterfreq.gaussianfchk b/tests/gaussian/waterfreq.gaussianfchk new file mode 100644 index 000000000..932818985 --- /dev/null +++ b/tests/gaussian/waterfreq.gaussianfchk @@ -0,0 +1,1292 @@ +Title Card Required +Freq RB3LYP 6-31G(d) +Number of atoms I 3 +Info1-9 I N= 9 + 12 10 0 0 0 101 + 6 18 -502 +Full Title C N= 2 +Title Card Required +Route C N= 3 +#P b3lyp 6-31g* freq nosymm +Charge I 0 +Multiplicity I 1 +Number of electrons I 10 +Number of alpha electrons I 5 +Number of beta electrons I 5 +Number of basis functions I 19 +Number of independent functions I 19 +Number of point charges in /Mol/ I 0 +Number of translation vectors I 0 +Atomic numbers I N= 3 + 8 1 1 +Nuclear charges R N= 3 + 8.00000000E+00 1.00000000E+00 1.00000000E+00 +Current cartesian coordinates R N= 9 + 4.90413352E-01 1.96165345E-01 0.00000000E+00 2.30455043E+00 1.96165345E-01 + 0.00000000E+00 -1.15158058E-01 1.90624622E+00 0.00000000E+00 +Number of symbols in /Mol/ I 0 +Force Field I 0 +Atom Types C N= 3 + +Int Atom Types I N= 3 + 0 0 0 +MM charges R N= 3 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Integer atomic weights I N= 3 + 16 1 1 +Real atomic weights R N= 3 + 1.59949146E+01 1.00782504E+00 1.00782504E+00 +Atom fragment info I N= 3 + 0 0 0 +Atom residue num I N= 3 + 0 0 0 +Nuclear spins I N= 3 + 0 1 1 +Nuclear ZEff R N= 3 + -5.60000000E+00 -1.00000000E+00 -1.00000000E+00 +Nuclear ZNuc R N= 3 + 8.00000000E+00 1.00000000E+00 1.00000000E+00 +Nuclear QMom R N= 3 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Nuclear GFac R N= 3 + 0.00000000E+00 2.79284600E+00 2.79284600E+00 +MicOpt I N= 3 + -1 -1 -1 +Number of residues I 0 +Number of secondary structures I 0 +Number of contracted shells I 8 +Number of primitive shells I 19 +Pure/Cartesian d shells I 1 +Pure/Cartesian f shells I 0 +Highest angular momentum I 2 +Largest degree of contraction I 6 +Shell types I N= 8 + 0 -1 -1 2 0 0 + 0 0 +Number of primitives per shell I N= 8 + 6 3 1 1 3 1 + 3 1 +Shell to atom map I N= 8 + 1 1 1 1 2 2 + 3 3 +Primitive exponents R N= 19 + 5.48467166E+03 8.25234946E+02 1.88046958E+02 5.29645000E+01 1.68975704E+01 + 5.79963534E+00 1.55396162E+01 3.59993359E+00 1.01376175E+00 2.70005823E-01 + 8.00000000E-01 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 + 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 +Contraction coefficients R N= 19 + 1.83107443E-03 1.39501722E-02 6.84450781E-02 2.32714336E-01 4.70192898E-01 + 3.58520853E-01 -1.10777550E-01 -1.48026263E-01 1.13076702E+00 1.00000000E+00 + 1.00000000E+00 3.34946043E-02 2.34726953E-01 8.13757326E-01 1.00000000E+00 + 3.34946043E-02 2.34726953E-01 8.13757326E-01 1.00000000E+00 +P(S=P) Contraction coefficients R N= 19 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 7.08742682E-02 3.39752839E-01 7.27158577E-01 1.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Coordinates of each shell R N= 24 + 4.90413352E-01 1.96165345E-01 0.00000000E+00 4.90413352E-01 1.96165345E-01 + 0.00000000E+00 4.90413352E-01 1.96165345E-01 0.00000000E+00 4.90413352E-01 + 1.96165345E-01 0.00000000E+00 2.30455043E+00 1.96165345E-01 0.00000000E+00 + 2.30455043E+00 1.96165345E-01 0.00000000E+00 -1.15158058E-01 1.90624622E+00 + 0.00000000E+00 -1.15158058E-01 1.90624622E+00 0.00000000E+00 +Num ILSW I 100 +ILSW I N= 100 + 0 1 0 0 2 0 + 0 0 0 0 402 -1 + 5 0 0 0 2 0 + 0 0 0 0 1 0 + 1 1 0 0 0 0 + 0 0 100000 0 -1 0 + 0 0 0 0 0 0 + 0 0 0 1 0 0 + 0 -2000000000 1 0 0 0 + 0 0 4 52 0 0 + 0 0 5 0 0 0 + 0 0 0 3 0 1 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 +Num RLSW I 52 +RLSW R N= 52 + 8.00000000E-01 7.20000000E-01 1.00000000E+00 8.10000000E-01 2.00000000E-01 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 + 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 +MxBond I 2 +NBond I N= 3 + 2 1 1 +IBond I N= 6 + 2 3 1 0 1 0 +RBond R N= 6 + 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 + 0.00000000E+00 +Virial Ratio R 2.007529071266385E+00 +SCF Energy R -7.640801970624457E+01 +Total Energy R -7.640801970624457E+01 +RMS Force R 8.584249608062611E-03 +RMS Density R 8.716129495562998E-10 +NImag I 0 +Job Status I 1 +Nuclear derivative order I 2 +External E-field R N= 35 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +IOpCl I 0 +IROHF I 0 +Alpha Orbital Energies R N= 19 + -1.91334781E+01 -9.96513214E-01 -5.30064370E-01 -3.60838519E-01 -2.89782822E-01 + 6.55013132E-02 1.52683602E-01 8.00477181E-01 8.48793376E-01 8.92189100E-01 + 8.92403099E-01 1.07366796E+00 1.17570714E+00 1.73998106E+00 1.74507831E+00 + 1.78547353E+00 2.29893442E+00 2.59363559E+00 3.56651601E+00 +Alpha MO coefficients R N= 361 + 9.92842486E-01 2.62183925E-02 6.26994246E-04 8.87176583E-04 -6.25098404E-17 + 1.02899449E-02 2.70340093E-06 3.82525205E-06 -8.66449577E-18 -7.80127195E-03 + -7.79311974E-03 -7.76664561E-03 1.32911417E-05 3.37699398E-17 4.52006635E-17 + 3.78792807E-04 -1.08998190E-03 3.78792745E-04 -1.08998190E-03 -2.10153832E-01 + 4.70402739E-01 7.07379334E-02 1.00091876E-01 -3.66431452E-17 4.39156052E-01 + 3.30573258E-02 4.67750345E-02 3.10807251E-17 1.87476570E-02 1.60404963E-02 + -1.06573649E-02 -4.41371895E-03 2.91841099E-16 2.85593035E-16 1.39486592E-01 + 6.44222085E-03 1.39486596E-01 6.44221920E-03 -7.06895573E-11 -1.89671322E-10 + 4.21288804E-01 -2.97737487E-01 -1.99986965E-16 -5.68901000E-09 2.14868277E-01 + -1.51853882E-01 2.38120135E-16 3.22317310E-02 -3.22317255E-02 2.56405620E-09 + 1.31795842E-02 -3.16214581E-17 -6.00262264E-17 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1.39603217E-12 1.03818997E+00 + 3.36112891E-13 3.90113942E-13 4.63494075E-13 9.25800815E-14 8.71083683E-03 + 1.23255559E-02 -5.06647299E-13 3.49492332E-13 -5.22402833E-13 3.55064659E-13 + 4.05918101E-03 -6.84099724E-01 4.34218255E-01 6.14404612E-01 -1.72371783E-12 + 1.13372526E+00 -5.47428218E-01 -7.74593024E-01 1.86471216E-12 -1.87551782E-01 + -2.18802183E-01 -2.57301605E-01 -5.09502572E-02 1.56870584E-14 2.15837953E-14 + 2.82054242E-01 -1.93576556E-01 2.82054283E-01 -1.93576601E-01 2.08746291E-09 + 6.76189578E-08 -8.08374050E-01 5.71302313E-01 -2.59968758E-15 -1.55140931E-07 + 1.36895472E+00 -9.67481596E-01 3.28064909E-15 -2.07005029E-02 2.07005316E-02 + 4.44810636E-09 -8.46446890E-03 -7.23734156E-16 -7.55302153E-16 -1.52451932E-03 + -9.35454131E-01 1.52454697E-03 9.35454214E-01 -7.83367076E-02 -1.53029789E+00 + -2.25761522E-01 -3.19445083E-01 2.01427764E-15 3.71721664E+00 5.79790226E-01 + 8.20384071E-01 -1.87494156E-15 -5.64910221E-01 -4.78161024E-01 -3.12700468E-01 + 1.41434748E-01 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-3.14146723E-21 + 2.05948933E-01 2.83913643E-02 4.02368150E-02 4.26982990E-23 1.52610602E-01 + 1.49464151E-01 1.36832437E-01 -8.45468493E-03 8.51496399E-41 -5.19712158E-45 + 1.16361205E-01 1.60176741E-01 1.16571338E-01 1.60238845E-01 2.62778747E-04 + 9.25285604E-04 2.22231673E-01 -1.57813883E-01 0.00000000E+00 8.61519082E-04 + 3.20303248E-01 -2.27394937E-01 -6.47245652E-19 6.12725785E-02 -6.01495169E-02 + 8.44002200E-04 4.68630565E-02 0.00000000E+00 0.00000000E+00 2.58443617E-01 + 1.70575307E-01 -2.60858154E-01 -1.70516711E-01 -6.40346009E-02 -1.76398759E-01 + 2.37609658E-01 3.30626928E-01 0.00000000E+00 -1.29578565E-01 2.80774832E-01 + 3.90473356E-01 2.15436766E-18 -7.71660960E-02 -9.24103040E-02 -1.51326009E-01 + -5.17757669E-02 0.00000000E+00 9.26429346E-33 1.73021006E-01 9.12167119E-02 + 1.72156984E-01 8.86701240E-02 2.09737648E-17 1.36061947E-17 -1.77925841E-16 + 6.23814980E-17 5.77057836E-01 6.78958450E-18 -8.08744176E-17 4.15188609E-17 + 5.77057836E-01 1.30881751E-16 -3.38767725E-16 4.61636553E-17 1.72963989E-16 + 2.44059097E-16 6.21128884E-17 1.60195598E-16 9.59452115E-17 5.92273551E-17 + -1.18600676E-16 3.78506607E-01 1.38414756E-01 -2.74038754E-02 2.80844580E-01 + -2.69664214E-16 2.49799278E-02 -2.08921659E-02 1.56660612E-01 -1.63203688E-17 + 1.91510707E-02 -1.17457104E-01 7.47635608E-02 7.79674761E-01 1.28585918E-23 + 2.51144370E-26 -2.42895870E-02 -4.13568839E-02 -2.12908608E-01 -3.18521454E-02 + 8.38592650E-01 1.66595395E-01 1.55741179E-01 -1.47235275E-03 8.23072101E-17 + -7.12005043E-03 7.38680023E-02 -1.21119203E-02 4.64973882E-17 -1.52724903E-01 + -2.04561565E-02 -6.46123786E-02 -4.12039403E-01 -1.30823787E-23 -6.38788024E-26 + -7.33150028E-02 -6.94659002E-02 5.84288246E-02 -6.98129064E-02 -1.11734385E-19 + -5.15148302E-19 -6.26168068E-17 4.41589117E-17 -1.88382727E-16 2.12353120E-18 + 2.29739971E-16 -1.61539559E-16 9.83786899E-17 5.09854672E-17 -5.13414439E-17 + -6.08202601E-19 1.96065227E-17 -4.11108188E-03 9.99991549E-01 -4.52167519E-17 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3.34933762E-16 -7.05352477E-03 -5.45014350E-04 3.40628952E-02 8.86939241E-03 + 1.65837440E-19 1.29560500E-21 9.34954864E-02 -3.87022922E-01 9.50105475E-02 + -3.87993340E-01 2.66500021E-01 -8.15596064E-01 -6.39836353E-02 -8.65332588E-02 + 0.00000000E+00 -1.88280234E-02 -5.12398927E-02 -1.02014248E-01 5.95483301E-18 + 1.46397836E-01 2.54549697E-01 8.29871442E-01 1.89584976E-01 1.64017196E-18 + 0.00000000E+00 7.28891176E-01 -6.54080687E-01 7.68520210E-01 -6.73846558E-01 + -2.52386003E-01 9.47871527E-01 1.19106138E-01 1.16293971E-01 0.00000000E+00 + -9.34539218E-02 -3.90842521E-01 -7.81986578E-01 -1.81708257E-16 -8.11474286E-01 + -1.03100176E+00 -2.06837484E-01 2.99020216E-01 0.00000000E+00 0.00000000E+00 + 5.73677335E-01 2.69719122E-01 1.18088957E+00 -1.53440737E-01 -6.29884950E-02 + 2.37059254E-01 -8.44022536E-02 1.08925519E-01 1.63900629E-16 -2.24327214E-02 + -4.93419885E-01 7.12210218E-02 4.62636338E-16 -9.57033296E-01 4.78952643E-01 + -4.65455278E-02 -1.91415011E-01 -2.62241006E-16 0.00000000E+00 1.37572315E+00 + -8.21314935E-01 -8.95191990E-01 8.35742545E-01 8.23861683E-04 -2.68196595E-03 + -4.27169580E-01 3.01603580E-01 2.28122712E-17 -8.14707210E-04 1.63055282E+00 + -1.14696468E+00 -3.60623028E-16 4.19264716E-01 -4.09976454E-01 1.09631677E-04 + 1.57249732E-01 2.08569336E-16 0.00000000E+00 -4.12143191E-01 -1.42867191E+00 + 3.98676923E-01 1.43131469E+00 -4.18053477E-01 -9.79849220E-01 -1.17471478E-01 + -1.66170305E-01 1.04205367E-15 5.76978360E+00 5.52675474E-01 7.81171185E-01 + -3.15812319E-16 -1.28429380E+00 -1.34287196E+00 -1.57430242E+00 -9.35456147E-02 + 0.00000000E+00 5.78918706E-18 -2.03395041E-01 -1.25386262E+00 -2.02531224E-01 + -1.25372999E+00 +Total SCF Density R N= 190 + 2.07392901E+00 -1.73968890E-01 5.00689109E-01 2.58898922E-02 -4.24074940E-02 + 5.74274111E-01 3.66333453E-02 -6.00052035E-02 5.94433105E-02 6.16374078E-01 + -1.17444483E-16 -1.81745054E-16 -3.02221447E-16 5.53206668E-16 8.28657391E-01 + -2.30778228E-01 5.47251774E-01 -1.94318657E-01 -2.74954521E-01 6.39027510E-16 + 7.00182172E-01 2.35473607E-02 -4.39355810E-02 3.29813251E-01 8.25560760E-02 + 4.10743770E-16 -1.47529485E-01 1.93725135E-01 3.33187460E-02 -6.21674112E-02 + 8.25560786E-02 3.88282537E-01 -7.21940867E-16 -2.08749393E-01 7.82040814E-02 + 2.49112175E-01 -1.55942239E-17 -1.27826915E-16 1.86755152E-16 3.29591160E-16 + 6.52776155E-01 4.55270633E-16 5.54647531E-16 -6.02485925E-16 5.14225437E-01 + -2.06695713E-02 1.18148474E-02 4.01968370E-02 -7.43285636E-04 -3.40049051E-16 + 3.56637241E-03 2.22482377E-02 2.09257321E-03 -2.36634803E-16 3.41887187E-03 + -1.65847219E-02 3.39390053E-03 -3.22079476E-03 5.30631670E-02 8.59770039E-17 + -1.26341091E-02 2.13337474E-03 3.24066061E-02 5.21022392E-17 -2.77939583E-04 + 4.95900146E-03 -1.09672274E-02 -1.03846819E-02 -1.61175231E-03 -2.28058167E-03 + -1.34271302E-16 -9.40483388E-03 -7.69540074E-04 -1.08887637E-03 -1.07717818E-16 + -2.83103647E-04 -2.30608436E-04 3.47842866E-04 6.65988477E-03 -1.37294016E-02 + 2.88725080E-02 1.72925810E-02 -2.12254475E-16 -2.64130550E-02 1.80342138E-02 + 1.35010610E-02 -1.50015595E-16 1.59750276E-03 9.13505801E-04 8.55881043E-05 + 2.00258177E-03 -6.53513679E-17 2.90899814E-16 -2.57405284E-17 3.92884708E-17 + 2.54994629E-02 3.22411219E-16 -4.04684916E-18 -2.26056145E-17 2.00872417E-02 + -3.48951932E-18 9.35200702E-18 -1.09143590E-17 -1.29932771E-17 7.84670013E-04 + -2.47537886E-17 2.52944959E-16 7.03374816E-18 1.44401522E-16 3.60809042E-02 + 2.53184246E-16 3.04758283E-17 3.31729285E-17 2.84227887E-02 -6.96417264E-18 + 1.78735695E-17 -1.27223417E-17 -1.11299356E-17 1.11028235E-03 1.57101314E-03 + -3.47433826E-02 8.48849525E-02 3.11848591E-01 1.03826024E-02 -2.29438014E-16 + 1.34220857E-02 1.74094991E-01 2.65822741E-02 6.20152037E-17 2.51839459E-02 + -1.84658840E-03 -3.01909775E-03 1.29458100E-02 4.69043320E-17 5.51010016E-17 + 1.92971378E-01 1.35962918E-02 -3.10137986E-02 1.84933722E-01 2.20541450E-02 + -2.36617347E-16 -8.14683133E-02 1.06967009E-01 2.91418486E-02 -5.14796151E-17 + 1.24302496E-02 -1.05449918E-03 -1.52395196E-04 9.72292512E-03 -2.27998486E-17 + -1.27400482E-17 9.66486296E-02 6.01616444E-02 -3.47433835E-02 8.48849546E-02 + -9.43101294E-02 2.97427212E-01 7.97661540E-16 1.34220906E-02 -3.30565483E-02 + 1.72982511E-01 4.89663963E-16 -5.89022104E-03 2.92275740E-02 -3.01910030E-03 + 2.39554923E-04 1.03063085E-16 1.49297829E-16 -3.93941718E-02 -3.25766325E-02 + 1.92971383E-01 1.35962911E-02 -3.10137970E-02 -4.09429909E-02 1.81688009E-01 + -5.77364690E-16 -8.14683046E-02 -8.23600686E-03 1.10559280E-01 -5.32039624E-16 + -4.85100106E-03 1.62267475E-02 -1.52396533E-04 2.65660562E-03 -1.96307930E-17 + -6.19149377E-20 -3.25766310E-02 -1.17042936E-02 9.66486221E-02 6.01616342E-02 +Grdnt Energy R -7.640801970624457E+01 +Grdnt NVar I 0 +Grdnt IGetFC I 4 +Mulliken Charges R N= 3 + -7.86748034E-01 3.93374010E-01 3.93374024E-01 +ONIOM Charges I N= 16 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 +ONIOM Multiplicities I N= 16 + 1 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 +Atom Layers I N= 3 + 1 1 1 +Atom Modifiers I N= 3 + 0 0 0 +Force Field I 0 +Atom Modified Types C N= 3 + +Int Atom Modified Types I N= 3 + 0 0 0 +Link Atoms I N= 3 + 0 0 0 +Atom Modified MM Charges R N= 3 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Link Distances R N= 12 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 +Cartesian Gradient R N= 9 + 1.21278151E-02 1.71607368E-02 1.51992548E-15 -5.53415159E-03 -8.95494260E-03 + 4.71644038E-16 -6.59366349E-03 -8.20579417E-03 -1.99156952E-15 +Cartesian Force Constants R N= 45 + 6.33668627E-01 -1.43436737E-01 5.32081101E-01 6.17202745E-17 -2.64874166E-16 + -2.00692445E-02 -5.36548668E-01 2.76685972E-02 3.76705486E-17 5.47924482E-01 + -3.98358437E-02 -4.63346309E-02 7.54324931E-17 -1.12639070E-02 4.54247584E-02 + 5.00076772E-19 6.09611936E-17 1.00319771E-02 -2.96301391E-17 -6.22846889E-17 + -4.79577701E-03 -9.71199593E-02 1.15768140E-01 -9.93908232E-17 -1.13758139E-02 + 5.10997507E-02 2.91300623E-17 1.08495773E-01 1.83272581E-01 -4.85746470E-01 + 1.89441673E-16 -1.64046903E-02 9.09872514E-04 1.32349535E-18 -1.66867891E-01 + 4.84836597E-01 -6.22203513E-17 2.03912973E-16 1.00372674E-02 -8.04040955E-18 + -1.31478042E-17 -5.23620014E-03 7.02607608E-17 -1.90765168E-16 -4.80106724E-03 +Nonadiabatic coupling R N= 9 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Dipole Moment R N= 3 + 4.54087017E-01 6.42518309E-01 2.32554128E-16 +Dipole Derivatives R N= 27 + -4.21890539E-01 3.21988711E-02 2.86565423E-16 3.21986603E-02 -3.99085584E-01 + 2.16429229E-16 -3.31496215E-16 3.55558223E-16 -7.51444473E-01 1.18808211E-01 + -3.80561869E-02 -2.70329541E-16 -5.93969004E-02 2.91679196E-01 -5.85860455E-17 + 2.27754635E-16 -5.07022010E-17 3.75722219E-01 3.03082328E-01 5.85731580E-03 + -1.62358818E-17 2.71982400E-02 1.07406388E-01 -1.57843184E-16 1.03741580E-16 + -3.04856022E-16 3.75722254E-01 +Polarizability R N= 6 + 6.59560434E+00 -1.11642875E+00 5.80490429E+00 1.92621132E-15 -1.37779844E-15 + 2.84325849E+00 +Quadrupole Moment R N= 6 + 9.92650459E-01 3.90137007E-01 -1.38278747E+00 -1.73614495E-01 -1.52535176E-15 + 8.64433242E-16 +QEq coupling tensors R N= 18 + -1.18307154E+00 7.25183470E-01 -6.69469594E-01 0.00000000E+00 0.00000000E+00 + 1.85254113E+00 -4.77367916E-01 -2.90922421E-03 2.08073475E-01 0.00000000E+00 + 0.00000000E+00 2.69294440E-01 1.33527611E-01 2.13420229E-01 -4.02822045E-01 + 0.00000000E+00 0.00000000E+00 2.69294434E-01 +Number of Normal Modes I 3 +Vib-LE2Fix I 14 +Vib-NDFDPol I 0 +Vib-NumROA I 0 +Vib-NDim I 3 +Vib-NDim0 I 3 +Vib-LFlags I 8 +Vib-IFlags I N= 24 + 0 0 1 0 0 0 + 0 0 0 0 2 0 + 0 0 0 0 0 0 + 3 0 0 0 0 0 +Vib-AtMass R N= 3 + 1.59949146E+01 1.00782504E+00 1.00782504E+00 +Vib-E2 R N= 42 + 1.62133012E+03 3.82164187E+03 3.98615997E+03 1.08626341E+00 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2.35385625E-01 + -6.64724314E-01 -0.00000000E+00 +ClPar MaxAn I 200 +ClPar NIntPar I 4 +ClPar NRealPar I 16 +ClPar NBits I 30 +ClPar LenBitVec I 1 +ClPar Read BitMap I N= 200 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +ClPar Default BitMap I N= 200 + 2016 2016 2016 2016 2016 2016 + 2016 2016 2016 2016 2016 2016 + 2016 2016 2016 2016 2016 2016 + 2016 2016 2016 2016 2016 2016 + 2016 2016 2016 2016 2016 2016 + 2016 2016 2016 2016 2016 2016 + 2016 2016 2016 2016 2016 2016 + 2016 2016 2016 2016 2016 2016 + 2016 2016 2016 2016 2016 2016 + 2016 2016 2016 2016 2016 2016 + 2016 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0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Gaussian Version C N= 2 +ES64L-G16RevB.01 diff --git a/tests/gaussian/waterfreq.gaussianlog b/tests/gaussian/waterfreq.gaussianlog new file mode 100644 index 000000000..a721433fb --- /dev/null +++ b/tests/gaussian/waterfreq.gaussianlog @@ -0,0 +1,738 @@ + Entering Gaussian System, Link 0=g16 + Input=water_freq.gjf + Output=water_freq.log + Initial command: + /home/bwli/soft//g16/l1.exe "/home/bwli/soft//g16/scratch/Gau-1906092.inp" -scrdir="/home/bwli/soft//g16/scratch/" + Default is to use a total of 48 processors: + 48 via shared-memory + 1 via Linda + Entering Link 1 = /home/bwli/soft//g16/l1.exe PID= 1906103. + + Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision B.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 + 31-Jul-2025 + ****************************************** + %chk=water_freq.chk + Default route: IOp(8/117=-99) IOp(7/127=-99) + --------------------------- + #P b3lyp 6-31g* freq nosymm + --------------------------- + 1/10=4,30=1,38=1/1,3; + 2/12=2,15=1,17=6,18=5,40=1/2; + 3/5=1,6=6,7=1,11=2,25=1,30=1,71=2,74=-5,140=1/1,2,3; + 4//1; + 5/5=2,38=5,98=1/2; + 8/6=4,10=90,11=11,117=-99/1; + 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; + 10/6=1,31=1/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/8=1,10=1,25=1,30=1,127=-99/1,2,3,16; + 1/10=4,30=1/3; + 99//99; + Leave Link 1 at Thu Jul 31 11:46:22 2025, MaxMem= 0 cpu: 4.8 elap: 0.1 + (Enter /home/bwli/soft//g16/l101.exe) + ------------------- + Title Card Required + ------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O 0.25952 0.10381 0. + H 1.21952 0.10381 0. + H -0.06094 1.00874 0. + + ITRead= 0 0 0 + MicOpt= -1 -1 -1 + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 16 1 1 + AtmWgt= 15.9949146 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 8.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Jul 31 11:46:23 2025, MaxMem= 6442450944 cpu: 10.9 elap: 0.3 + (Enter /home/bwli/soft//g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 31 11:46:24 2025, MaxMem= 6442450944 cpu: 1.0 elap: 0.1 + (Enter /home/bwli/soft//g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.259516 0.103806 0.000000 + 2 1 0 1.219516 0.103806 0.000000 + 3 1 0 -0.060939 1.008742 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.960000 0.000000 + 3 H 0.960000 1.567952 0.000000 + Symmetry turned off by external request. + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Rotational constants (GHZ): 919.6759726 407.9403292 282.5913771 + Leave Link 202 at Thu Jul 31 11:46:25 2025, MaxMem= 6442450944 cpu: 1.4 elap: 0.1 + (Enter /home/bwli/soft//g16/l301.exe) + Standard basis: 6-31G(d) (6D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 9.1571160234 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Thu Jul 31 11:46:26 2025, MaxMem= 6442450944 cpu: 6.0 elap: 0.2 + (Enter /home/bwli/soft//g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 19 RedAO= T EigKep= 2.24D-02 NBF= 19 + NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 19 19 19 19 19 MxSgAt= 3 MxSgA2= 3. + Leave Link 302 at Thu Jul 31 11:46:27 2025, MaxMem= 6442450944 cpu: 11.8 elap: 0.3 + (Enter /home/bwli/soft//g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 31 11:46:29 2025, MaxMem= 6442450944 cpu: 5.3 elap: 0.3 + (Enter /home/bwli/soft//g16/l401.exe) + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -76.4478373738359 + JPrj=0 DoOrth=F DoCkMO=F. + Leave Link 401 at Thu Jul 31 11:46:31 2025, MaxMem= 6442450944 cpu: 21.7 elap: 0.5 + (Enter /home/bwli/soft//g16/l502.exe) + Keep R1 ints in memory in canonical form, NReq=41439931. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 6442450944 LenX= 6442430559 LenY= 6442429677 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -76.3286056992138 + DIIS: error= 7.82D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -76.3286056992138 IErMin= 1 ErrMin= 7.82D-02 + ErrMax= 7.82D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-01 BMatP= 1.07D-01 + IDIUse=3 WtCom= 2.18D-01 WtEn= 7.82D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.210 Goal= None Shift= 0.000 + GapD= 0.210 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.97D-02 MaxDP=2.22D-01 OVMax= 1.98D-01 + + Cycle 2 Pass 0 IDiag 1: + E= -76.3563072933733 Delta-E= -0.027701594160 Rises=F Damp=T + DIIS: error= 1.88D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -76.3563072933733 IErMin= 2 ErrMin= 1.88D-02 + ErrMax= 1.88D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-03 BMatP= 1.07D-01 + IDIUse=3 WtCom= 8.12D-01 WtEn= 1.88D-01 + Coeff-Com: 0.178D+00 0.822D+00 + Coeff-En: 0.292D+00 0.708D+00 + Coeff: 0.200D+00 0.800D+00 + Gap= 0.341 Goal= None Shift= 0.000 + RMSDP=3.57D-03 MaxDP=3.75D-02 DE=-2.77D-02 OVMax= 1.12D-01 + + Cycle 3 Pass 0 IDiag 1: + E= -76.4078884603956 Delta-E= -0.051581167022 Rises=F Damp=F + DIIS: error= 3.13D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -76.4078884603956 IErMin= 3 ErrMin= 3.13D-03 + ErrMax= 3.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-04 BMatP= 6.21D-03 + IDIUse=3 WtCom= 9.69D-01 WtEn= 3.13D-02 + Coeff-Com: 0.382D-01-0.112D-02 0.963D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.370D-01-0.108D-02 0.964D+00 + Gap= 0.355 Goal= None Shift= 0.000 + RMSDP=4.61D-04 MaxDP=3.84D-03 DE=-5.16D-02 OVMax= 3.14D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -76.4080180172644 Delta-E= -0.000129556869 Rises=F Damp=F + DIIS: error= 2.85D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -76.4080180172644 IErMin= 4 ErrMin= 2.85D-04 + ErrMax= 2.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-06 BMatP= 1.92D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03 + Coeff-Com: 0.578D-02-0.167D-01 0.206D+00 0.805D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.577D-02-0.166D-01 0.206D+00 0.805D+00 + Gap= 0.355 Goal= None Shift= 0.000 + RMSDP=3.83D-05 MaxDP=1.86D-04 DE=-1.30D-04 OVMax= 2.73D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -76.4080196000863 Delta-E= -0.000001582822 Rises=F Damp=F + DIIS: error= 5.13D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -76.4080196000863 IErMin= 5 ErrMin= 5.13D-05 + ErrMax= 5.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-08 BMatP= 2.23D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.475D-03-0.274D-03-0.974D-03-0.900D-02 0.101D+01 + Coeff: 0.475D-03-0.274D-03-0.974D-03-0.900D-02 0.101D+01 + Gap= 0.355 Goal= None Shift= 0.000 + RMSDP=7.49D-06 MaxDP=6.60D-05 DE=-1.58D-06 OVMax= 4.20D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -76.4080197062382 Delta-E= -0.000000106152 Rises=F Damp=F + DIIS: error= 6.23D-07 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -76.4080197062382 IErMin= 1 ErrMin= 6.23D-07 + ErrMax= 6.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-12 BMatP= 3.70D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.355 Goal= None Shift= 0.000 + RMSDP=7.49D-06 MaxDP=6.60D-05 DE=-1.06D-07 OVMax= 1.21D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -76.4080197062441 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 1.67D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -76.4080197062441 IErMin= 2 ErrMin= 1.67D-07 + ErrMax= 1.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-13 BMatP= 3.70D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.194D+00 0.806D+00 + Coeff: 0.194D+00 0.806D+00 + Gap= 0.355 Goal= None Shift= 0.000 + RMSDP=5.48D-08 MaxDP=3.62D-07 DE=-5.88D-12 OVMax= 4.29D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -76.4080197062442 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 1.89D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -76.4080197062442 IErMin= 2 ErrMin= 1.67D-07 + ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-13 BMatP= 5.91D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.579D-01 0.482D+00 0.576D+00 + Coeff: -0.579D-01 0.482D+00 0.576D+00 + Gap= 0.355 Goal= None Shift= 0.000 + RMSDP=2.32D-08 MaxDP=1.87D-07 DE=-1.42D-13 OVMax= 1.59D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -76.4080197062446 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 3.86D-09 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -76.4080197062446 IErMin= 4 ErrMin= 3.86D-09 + ErrMax= 3.86D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-16 BMatP= 5.19D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.218D-02 0.917D-02 0.343D-01 0.959D+00 + Coeff: -0.218D-02 0.917D-02 0.343D-01 0.959D+00 + Gap= 0.355 Goal= None Shift= 0.000 + RMSDP=8.72D-10 MaxDP=6.90D-09 DE=-3.69D-13 OVMax= 7.62D-09 + + SCF Done: E(RB3LYP) = -76.4080197062 A.U. after 9 cycles + NFock= 9 Conv=0.87D-09 -V/T= 2.0075 + KE= 7.583703724817D+01 PE=-1.989174591291D+02 EE= 3.751528615130D+01 + Leave Link 502 at Thu Jul 31 11:46:32 2025, MaxMem= 6442450944 cpu: 15.2 elap: 0.4 + (Enter /home/bwli/soft//g16/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 19 + NBasis= 19 NAE= 5 NBE= 5 NFC= 0 NFV= 0 + NROrb= 19 NOA= 5 NOB= 5 NVA= 14 NVB= 14 + Leave Link 801 at Thu Jul 31 11:46:34 2025, MaxMem= 6442450944 cpu: 1.9 elap: 0.4 + (Enter /home/bwli/soft//g16/l1101.exe) + Using compressed storage, NAtomX= 3. + Will process 4 centers per pass. + Leave Link 1101 at Thu Jul 31 11:46:37 2025, MaxMem= 6442450944 cpu: 7.7 elap: 0.3 + (Enter /home/bwli/soft//g16/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Jul 31 11:46:38 2025, MaxMem= 6442450944 cpu: 4.5 elap: 0.2 + (Enter /home/bwli/soft//g16/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 3. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 6442450580. + G2DrvN: will do 4 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Jul 31 11:46:39 2025, MaxMem= 6442450944 cpu: 18.9 elap: 0.6 + (Enter /home/bwli/soft//g16/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=111 + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + 874 words used for storage of precomputed grid. + Keep R1 ints in memory in canonical form, NReq=41274230. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + MDV= 6442450944 using IRadAn= 1. + Solving linear equations simultaneously, MaxMat= 0. + There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 9 vectors produced by pass 0 Test12= 5.83D-16 8.33D-09 XBig12= 2.92D+00 1.07D+00. + AX will form 9 AO Fock derivatives at one time. + 9 vectors produced by pass 1 Test12= 5.83D-16 8.33D-09 XBig12= 1.15D-01 1.44D-01. + 9 vectors produced by pass 2 Test12= 5.83D-16 8.33D-09 XBig12= 7.78D-04 1.42D-02. + 9 vectors produced by pass 3 Test12= 5.83D-16 8.33D-09 XBig12= 7.10D-07 4.30D-04. + 8 vectors produced by pass 4 Test12= 5.83D-16 8.33D-09 XBig12= 2.73D-10 8.53D-06. + 3 vectors produced by pass 5 Test12= 5.83D-16 8.33D-09 XBig12= 6.27D-14 1.12D-07. + InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 + Solved reduced A of dimension 47 with 9 vectors. + FullF1: Do perturbations 1 to 3. + Isotropic polarizability for W= 0.000000 5.08 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Jul 31 11:46:40 2025, MaxMem= 6442450944 cpu: 19.1 elap: 0.5 + (Enter /home/bwli/soft//g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Alpha occ. eigenvalues -- -19.13348 -0.99651 -0.53006 -0.36084 -0.28978 + Alpha virt. eigenvalues -- 0.06550 0.15268 0.80048 0.84879 0.89219 + Alpha virt. eigenvalues -- 0.89240 1.07367 1.17571 1.73998 1.74508 + Alpha virt. eigenvalues -- 1.78547 2.29893 2.59364 3.56652 + Condensed to atoms (all electrons): + 1 2 3 + 1 O 8.292274 0.247237 0.247237 + 2 H 0.247237 0.380379 -0.020990 + 3 H 0.247237 -0.020990 0.380379 + Mulliken charges: + 1 + 1 O -0.786748 + 2 H 0.393374 + 3 H 0.393374 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 O -0.000000 + APT charges: + 1 + 1 O -0.524140 + 2 H 0.262070 + 3 H 0.262070 + Sum of APT charges = 0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 O 0.000000 + Electronic spatial extent (au): = 23.1056 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 1.1542 Y= 1.6331 Z= 0.0000 Tot= 1.9998 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -3.9900 YY= -4.8004 ZZ= -7.1850 + XY= -0.2335 XZ= -0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.3351 YY= 0.5247 ZZ= -1.8599 + XY= -0.2335 XZ= -0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -2.6134 YYY= -1.3752 ZZZ= 0.0000 XYY= -2.1589 + XXY= -0.9339 XXZ= -0.0000 XZZ= -2.1422 YZZ= -1.1386 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -6.3033 YYYY= -5.6244 ZZZZ= -5.1928 XXXY= -0.4233 + XXXZ= -0.0000 YYYX= -0.8950 YYYZ= 0.0000 ZZZX= -0.0000 + ZZZY= 0.0000 XXYY= -3.0225 XXZZ= -2.6811 YYZZ= -2.1563 + XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.2455 + N-N= 9.157116023409D+00 E-N=-1.989174590256D+02 KE= 7.583703724817D+01 + Exact polarizability: 6.596 -1.116 5.805 0.000 -0.000 2.843 + Approx polarizability: 8.015 -1.365 7.048 0.000 -0.000 3.101 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Jul 31 11:46:41 2025, MaxMem= 6442450944 cpu: 6.1 elap: 0.2 + (Enter /home/bwli/soft//g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral second derivatives. + Leave Link 701 at Thu Jul 31 11:46:42 2025, MaxMem= 6442450944 cpu: 9.4 elap: 0.3 + (Enter /home/bwli/soft//g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 31 11:46:43 2025, MaxMem= 6442450944 cpu: 1.7 elap: 0.1 + (Enter /home/bwli/soft//g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Jul 31 11:46:44 2025, MaxMem= 6442450944 cpu: 35.2 elap: 0.8 + (Enter /home/bwli/soft//g16/l716.exe) + Dipole = 4.54087017D-01 6.42518309D-01 2.32554128D-16 + Polarizability= 6.59560434D+00-1.11642875D+00 5.80490429D+00 + 1.92621132D-15-1.37779844D-15 2.84325849D+00 + Full mass-weighted force constant matrix: + Low frequencies --- -544.2957 -290.4692 0.0009 0.0012 0.0018 107.1369 + Low frequencies --- 1621.3301 3821.6419 3986.3183 + Diagonal vibrational polarizability: + 0.3453056 0.6303768 0.0000000 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 1621.3301 3821.6419 3986.1600 + Red. masses -- 1.0863 1.0418 1.0868 + Frc consts -- 1.6824 8.9651 10.1741 + IR Inten -- 88.8292 2.9677 35.9184 + Atom AN X Y Z X Y Z X Y Z + 1 8 -0.04 -0.06 -0.00 -0.03 -0.04 0.00 -0.06 0.04 -0.00 + 2 1 -0.00 0.71 -0.00 0.71 -0.04 0.00 0.71 -0.00 -0.00 + 3 1 0.67 0.23 -0.00 -0.27 0.65 0.00 0.24 -0.66 -0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 8 and mass 15.99491 + Atom 2 has atomic number 1 and mass 1.00783 + Atom 3 has atomic number 1 and mass 1.00783 + Molecular mass: 18.01056 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 1.96237 4.42403 6.38640 + X 0.81664 0.57715 0.00000 + Y -0.57715 0.81664 0.00000 + Z -0.00000 0.00000 1.00000 + This molecule is an asymmetric top. + Rotational symmetry number 2. + Rotational temperatures (Kelvin) 44.13749 19.57805 13.56225 + Rotational constants (GHZ): 919.67597 407.94033 282.59138 + Zero-point vibrational energy 56398.7 (Joules/Mol) + 13.47962 (Kcal/Mol) + Vibrational temperatures: 2332.73 5498.49 5735.20 + (Kelvin) + + Zero-point correction= 0.021481 (Hartree/Particle) + Thermal correction to Energy= 0.024317 + Thermal correction to Enthalpy= 0.025261 + Thermal correction to Gibbs Free Energy= 0.003865 + Sum of electronic and zero-point Energies= -76.386539 + Sum of electronic and thermal Energies= -76.383703 + Sum of electronic and thermal Enthalpies= -76.382759 + Sum of electronic and thermal Free Energies= -76.404154 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 15.259 6.010 45.030 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 34.608 + Rotational 0.889 2.981 10.415 + Vibrational 13.481 0.049 0.007 + Q Log10(Q) Ln(Q) + Total Bot 0.166736D-01 -1.777970 -4.093927 + Total V=0 0.126666D+09 8.102661 18.657067 + Vib (Bot) 0.131687D-09 -9.880457 -22.750594 + Vib (V=0) 0.100040D+01 0.000174 0.000400 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.300431D+07 6.477745 14.915559 + Rotational 0.421447D+02 1.624743 3.741109 + + Title Card Required + IR Spectrum + + 3 3 1 + 9 8 6 + 8 2 2 + 6 2 1 + + X X X + X X + X X + X X + X X + X X + X X + X X + X + X + X + X + X + X + X + X + X + X + X + X + + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 -0.012127815 -0.017160737 -0.000000000 + 2 1 0.005534152 0.008954943 -0.000000000 + 3 1 0.006593663 0.008205794 0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.017160737 RMS 0.008584250 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.633669D+00 + 2 -0.143437D+00 0.532081D+00 + 3 0.000000D+00 0.000000D+00 -0.200692D-01 + 4 -0.536549D+00 0.276686D-01 0.000000D+00 0.547924D+00 + 5 -0.398358D-01 -0.463346D-01 0.000000D+00 -0.112639D-01 0.454248D-01 + 6 0.000000D+00 0.000000D+00 0.100320D-01 0.000000D+00 0.000000D+00 + 7 -0.971200D-01 0.115768D+00 0.000000D+00 -0.113758D-01 0.510998D-01 + 8 0.183273D+00 -0.485746D+00 0.000000D+00 -0.164047D-01 0.909873D-03 + 9 0.000000D+00 0.000000D+00 0.100373D-01 0.000000D+00 0.000000D+00 + 6 7 8 9 + 6 -0.479578D-02 + 7 0.000000D+00 0.108496D+00 + 8 0.000000D+00 -0.166868D+00 0.484837D+00 + 9 -0.523620D-02 0.000000D+00 0.000000D+00 -0.480107D-02 + Leave Link 716 at Thu Jul 31 11:46:47 2025, MaxMem= 6442450944 cpu: 5.0 elap: 0.2 + (Enter /home/bwli/soft//g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + The second derivative matrix: + X1 Y1 Z1 X2 Y2 + X1 0.63367 + Y1 -0.14344 0.53208 + Z1 0.00000 -0.00000 -0.02007 + X2 -0.53655 0.02767 0.00000 0.54792 + Y2 -0.03984 -0.04633 0.00000 -0.01126 0.04542 + Z2 0.00000 0.00000 0.01003 -0.00000 -0.00000 + X3 -0.09712 0.11577 -0.00000 -0.01138 0.05110 + Y3 0.18327 -0.48575 0.00000 -0.01640 0.00091 + Z3 -0.00000 0.00000 0.01004 -0.00000 -0.00000 + Z2 X3 Y3 Z3 + Z2 -0.00480 + X3 0.00000 0.10850 + Y3 0.00000 -0.16687 0.48484 + Z3 -0.00524 0.00000 -0.00000 -0.00480 + ITU= 0 + Eigenvalues --- 0.15097 0.76589 1.03419 + Angle between quadratic step and forces= 43.70 degrees. + Linear search not attempted -- first point. + B after Tr= -0.013183 -0.018654 0.000000 + Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 0.49041 -0.01213 0.00000 -0.02163 -0.03481 0.45560 + Y1 0.19617 -0.01716 0.00000 -0.03061 -0.04926 0.14691 + Z1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + X2 2.30455 0.00553 0.00000 -0.00619 -0.01938 2.28517 + Y2 0.19617 0.00895 0.00000 0.06928 0.05063 0.24679 + Z2 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 + X3 -0.11516 0.00659 0.00000 0.06737 0.05419 -0.06097 + Y3 1.90625 0.00821 0.00000 0.01729 -0.00137 1.90488 + Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Item Value Threshold Converged? + Maximum Force 0.017161 0.000450 NO + RMS Force 0.008584 0.000300 NO + Maximum Displacement 0.054191 0.001800 NO + RMS Displacement 0.032516 0.001200 NO + Predicted change in Energy=-9.798810D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 31 11:46:47 2025, MaxMem= 6442450944 cpu: 7.1 elap: 0.2 + (Enter /home/bwli/soft//g16/l9999.exe) + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.786781D+00 0.199980D+01 0.667061D+01 + x 0.454087D+00 0.115417D+01 0.384991D+01 + y 0.642518D+00 0.163312D+01 0.544750D+01 + z 0.000000D+00 0.000000D+00 0.000000D+00 + + Dipole polarizability, Alpha (input orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.508126D+01 0.752964D+00 0.837786D+00 + aniso 0.393415D+01 0.582981D+00 0.648654D+00 + xx 0.659560D+01 0.977368D+00 0.108747D+01 + yx -0.111643D+01 -0.165438D+00 -0.184074D+00 + yy 0.580490D+01 0.860198D+00 0.957099D+00 + zx 0.000000D+00 0.000000D+00 0.000000D+00 + zy 0.000000D+00 0.000000D+00 0.000000D+00 + zz 0.284326D+01 0.421327D+00 0.468790D+00 + + ---------------------------------------------------------------------- + + Dipole orientation: + 8 0.23460157 -0.16579998 0.44323647 + 1 1.44445586 -1.02084041 1.49025692 + 1 -0.97525268 0.68924041 1.49025700 + + Electric dipole moment (dipole orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.786781D+00 0.199980D+01 0.667061D+01 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.786781D+00 0.199980D+01 0.667061D+01 + + Dipole polarizability, Alpha (dipole orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.508126D+01 0.752964D+00 0.837786D+00 + aniso 0.393415D+01 0.582981D+00 0.648654D+00 + xx 0.587191D+01 0.870127D+00 0.968147D+00 + yx -0.214044D+01 -0.317180D+00 -0.352910D+00 + yy 0.435597D+01 0.645488D+00 0.718202D+00 + zx 0.000000D+00 0.000000D+00 0.000000D+00 + zy 0.000000D+00 0.000000D+00 0.000000D+00 + zz 0.501589D+01 0.743278D+00 0.827009D+00 + + ---------------------------------------------------------------------- + + Test job not archived. + 1\1\GINC-MASTER\Freq\RB3LYP\6-31G(d)\H2O1\BWLI\31-Jul-2025\0\\#P b3lyp + 6-31g* freq nosymm\\Title Card Required\\0,1\O,0.25951557,0.10380623, + 0.\H,1.21951557,0.10380623,0.\H,-0.06093902,1.00874206,0.\\Version=ES6 + 4L-G16RevB.01\HF=-76.4080197\RMSD=8.716e-10\RMSF=8.584e-03\ZeroPoint=0 + .0214811\Thermal=0.0243167\Dipole=0.454087,0.6425183,0.\DipoleDeriv=-0 + .4218905,0.0321989,0.,0.0321987,-0.3990856,0.,0.,0.,-0.7514445,0.11880 + 82,-0.0380562,0.,-0.0593969,0.2916792,0.,0.,0.,0.3757222,0.3030823,0.0 + 058573,0.,0.0271982,0.1074064,0.,0.,0.,0.3757223\Polar=6.5956043,-1.11 + 64287,5.8049043,0.,0.,2.8432585\Quadrupole=0.9926505,0.390137,-1.38278 + 75,-0.1736145,0.,0.\PG=C02V [C2(O1),SGV(H2)]\NImag=0\\0.63366863,-0.14 + 343674,0.53208110,0.,0.,-0.02006924,-0.53654867,0.02766860,0.,0.547924 + 48,-0.03983584,-0.04633463,0.,-0.01126391,0.04542476,0.,0.,0.01003198, + 0.,0.,-0.00479578,-0.09711996,0.11576814,0.,-0.01137581,0.05109975,0., + 0.10849577,0.18327258,-0.48574647,0.,-0.01640469,0.00090987,0.,-0.1668 + 6789,0.48483660,0.,0.,0.01003727,0.,0.,-0.00523620,0.,0.,-0.00480107\\ + 0.01212782,0.01716074,0.,-0.00553415,-0.00895494,0.,-0.00659366,-0.008 + 20579,0.\\\@ + + + ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL + SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME + ESSENTIAL. + + -- JOHN CORCORAN IN + PAUL DICKSON'S "THE OFFICIAL RULES" + Job cpu time: 0 days 0 hours 3 minutes 19.4 seconds. + Elapsed time: 0 days 0 hours 0 minutes 6.3 seconds. + File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 2 + Normal termination of Gaussian 16 at Thu Jul 31 11:46:48 2025. diff --git a/tests/gromacs/case_for_format_atom_name.gro b/tests/gromacs/case_for_format_atom_name.gro new file mode 100644 index 000000000..29b248bd4 --- /dev/null +++ b/tests/gromacs/case_for_format_atom_name.gro @@ -0,0 +1,35 @@ +ligand in water t= 0.00000 step= 0 + 32 + 1MOL C1 1 2.763 2.029 0.966 + 1MOL C2 2 2.844 2.141 0.941 + 1MOL C3 3 2.788 2.268 0.958 + 1MOL C4 4 2.653 2.285 0.991 + 1MOL C5 5 2.576 2.171 1.011 + 1MOL C6 6 2.630 2.042 1.007 + 1MOL CL1 7 2.405 2.194 1.045 + 1MOL C7 8 2.588 2.419 0.999 + 1MOL O1 9 2.558 2.474 0.894 + 1MOL N1 10 2.572 2.471 1.125 + 1MOL C8 11 2.504 2.587 1.170 + 1MOL C9 12 2.542 2.648 1.289 + 1MOL C10 13 2.461 2.753 1.336 + 1MOL N2 14 2.359 2.804 1.266 + 1MOL C11 15 2.321 2.742 1.153 + 1MOL C12 16 2.389 2.631 1.103 + 1MOL N3 17 2.217 2.806 1.082 + 1MOL C13 18 2.118 2.742 1.011 + 1MOL O2 19 2.121 2.624 0.980 + 1MOL C14 20 2.003 2.827 0.960 + 1MOL CL2 21 2.875 2.415 0.920 + 1MOL H1 22 2.026 2.932 0.936 + 1MOL H2 23 2.810 1.932 0.951 + 1MOL H3 24 2.945 2.132 0.902 + 1MOL H4 25 2.577 1.954 1.041 + 1MOL H5 26 2.608 2.408 1.196 + 1MOL H6 27 2.624 2.605 1.346 + 1MOL H7 28 2.483 2.804 1.430 + 1MOL H8 29 2.357 2.582 1.012 + 1MOL H9 30 2.203 2.904 1.105 + 1MOL H10 31 1.920 2.816 1.031 + 1MOL H11 32 1.967 2.787 0.864 + 3.24290 3.24290 2.29308 0.00000 0.00000 0.00000 0.00000 1.62145 1.62145 \ No newline at end of file diff --git a/tests/gromacs/multi_frames.gro b/tests/gromacs/multi_frames.gro new file mode 100644 index 000000000..2f16e4d6a --- /dev/null +++ b/tests/gromacs/multi_frames.gro @@ -0,0 +1,24 @@ +frame_1 +9 + 1SOL O 1 0.135 0.183 0.341 + 1SOL H 2 0.177 0.149 0.262 + 1SOL H 3 0.046 0.149 0.339 + 2SOL O 4 0.520 0.447 0.111 + 2SOL H 5 0.567 0.481 0.035 + 2SOL H 6 0.568 0.481 0.186 + 3SOL O 7 0.651 0.539 0.335 + 3SOL H 8 0.653 0.634 0.336 + 3SOL H 9 0.743 0.512 0.336 + 0.7822838765564372 0.7353572647182051 0.9036518515423753 +frame_2 +9 + 1SOL O 1 0.135 0.183 0.341 + 1SOL H 2 0.177 0.149 0.262 + 1SOL H 3 0.046 0.149 0.339 + 2SOL O 4 0.520 0.447 0.111 + 2SOL H 5 0.567 0.481 0.035 + 2SOL H 6 0.568 0.481 0.186 + 3SOL O 7 0.651 0.539 0.335 + 3SOL H 8 0.653 0.634 0.336 + 3SOL H 9 0.743 0.512 0.336 + 0.7822838765564372 0.7353572647182051 0.9036518515423753 diff --git a/tests/lammps/in.lmp b/tests/lammps/in.lmp new file mode 100644 index 000000000..02f655fa5 --- /dev/null +++ b/tests/lammps/in.lmp @@ -0,0 +1,2 @@ +compute spin all property/atom sp spx spy spz fmx fmy fmz fx fy fz +dump dpgen_dump all custom 10 traj.dump id type x y z c_spin[1] c_spin[2] c_spin[3] c_spin[4] c_spin[5] c_spin[6] c_spin[7] c_spin[8] c_spin[9] c_spin[10] \ No newline at end of file diff --git a/tests/lammps/spin.lmp b/tests/lammps/spin.lmp new file mode 100644 index 000000000..d662cc2cd --- /dev/null +++ b/tests/lammps/spin.lmp @@ -0,0 +1,12 @@ + +2 atoms +2 atom types + 0.0000000000 2.5243712000 xlo xhi + 0.0000000000 2.0430257000 ylo yhi + 0.0000000000 2.2254033000 zlo zhi + 1.2621856000 1.2874292000 0.7485898000 xy xz yz + +Atoms # atomic + + 1 1 0.0000000000 0.0000000000 0.0000000000 0.6000000000 0.8000000000 0.0000000000 5.0000000000 + 2 2 1.2621856000 0.7018028000 0.5513885000 0.0000000000 0.8000000000 0.6000000000 5.0000000000 diff --git a/tests/lammps/traj.dump b/tests/lammps/traj.dump new file mode 100644 index 000000000..e1682983a --- /dev/null +++ b/tests/lammps/traj.dump @@ -0,0 +1,52 @@ +ITEM: TIMESTEP +0 +ITEM: NUMBER OF ATOMS +17 +ITEM: BOX BOUNDS xy xz yz pp pp pp +-4.0080511965879438e-02 5.7039029418994556e+00 -5.9179115295410201e-03 +1.4436085788922526e-02 5.6674744441011660e+00 -1.1487414836883500e-02 +7.8239288740356017e-03 5.6734038274259646e+00 6.8277359008788905e-04 +ITEM: ATOMS id type x y z c_spin[1] c_spin[2] c_spin[3] c_spin[4] c_spin[5] c_spin[6] c_spin[7] c_spin[8] c_spin[9] c_spin[10] +1 1 0.00141160 5.64868599 0.01005602 1.54706291 0.00000000 0.00000000 1.00000000 -1.40772100 -2.03739417 -1522.64797384 -0.00397809 -0.00190426 -0.00743976 +2 1 5.65283939 5.57449025 2.84281508 1.54412869 0.00000000 0.00000000 1.00000000 7.75304092 6.48949619 -1512.84926162 -0.00637234 -0.00733168 0.00661107 +3 1 0.00066480 2.78022036 0.01010716 1.54612979 0.00000000 0.00000000 1.00000000 -0.93618575 1.92206111 -1520.80305011 -0.00316673 0.00177893 -0.00744575 +4 1 5.65233666 2.85374747 2.84289453 1.54439093 0.00000000 0.00000000 1.00000000 8.11012818 -6.49922039 -1514.31557088 -0.00569217 0.00741000 0.00640353 +5 1 2.82063515 5.64869321 0.01007552 1.54714250 0.00000000 0.00000000 1.00000000 2.49070852 -2.14456666 -1523.53038650 0.00478410 -0.00213962 -0.00751154 +6 1 2.89579803 5.57439179 2.84287630 1.54415032 0.00000000 0.00000000 1.00000000 -8.03062338 6.63950296 -1513.41291897 0.00440396 -0.00717185 0.00633657 +7 1 2.82151287 2.78010538 0.01016303 1.54619615 0.00000000 0.00000000 1.00000000 2.71859584 1.98482729 -1521.34149633 0.00533453 0.00194532 -0.00745901 +8 1 2.89637049 2.85377083 2.84297332 1.54440023 0.00000000 0.00000000 1.00000000 -7.76758760 -6.67134514 -1514.43304618 0.00505040 0.00743195 0.00630302 +9 1 1.41106492 1.38817482 1.72302072 1.18134529 0.00000000 0.00000000 1.00000000 0.27170165 -0.00426695 -444.22843899 0.00100237 -0.00002725 -0.03385965 +10 1 1.41105247 1.38807861 3.96314606 1.18153407 0.00000000 0.00000000 1.00000000 -0.07722674 0.01368756 -337.08703133 -0.00066982 0.00007487 0.07887183 +11 1 1.41105864 4.21395432 1.43987180 1.71989299 0.00000000 0.00000000 1.00000000 -0.01511106 0.00320081 -1653.34500916 0.00010421 0.00007248 0.00634401 +12 1 1.41104843 4.21387554 4.24576823 1.71989825 0.00000000 0.00000000 1.00000000 -0.71645898 0.05923960 -1640.68070568 -0.00117959 0.00006676 -0.01467806 +13 1 4.27433865 1.38779084 1.43977211 1.72010048 0.00000000 0.00000000 1.00000000 0.45899480 0.03956420 -1653.36356942 0.00051885 0.00002313 0.00911600 +14 1 4.27436799 1.38772964 4.24586490 1.72010133 0.00000000 0.00000000 1.00000000 0.38385331 0.07301994 -1642.06086017 -0.00002034 0.00010335 -0.01688908 +15 1 4.27435427 4.21452597 1.39359689 1.65590121 0.00000000 0.00000000 1.00000000 -0.01658773 -0.06159007 -1659.12744163 0.00006470 -0.00006420 -0.01342935 +16 1 4.27434583 4.21455469 4.29208004 1.65592002 0.00000000 0.00000000 1.00000000 -0.15590720 -0.03252166 -1654.84697132 -0.00066755 -0.00003915 -0.00482188 +17 2 1.41096761 1.38958048 0.01029027 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00048351 -0.00022876 -0.00645195 +ITEM: TIMESTEP +10 +ITEM: NUMBER OF ATOMS +17 +ITEM: BOX BOUNDS xy xz yz pp pp pp +-4.0080511965879438e-02 5.7039029418994556e+00 -5.9179115295410201e-03 +1.4436085788922526e-02 5.6674744441011660e+00 -1.1487414836883500e-02 +7.8239288740356017e-03 5.6734038274259646e+00 6.8277359008788905e-04 +ITEM: ATOMS id type x y z c_spin[1] c_spin[2] c_spin[3] c_spin[4] c_spin[5] c_spin[6] c_spin[7] c_spin[8] c_spin[9] c_spin[10] +1 1 0.00037565 5.64900783 0.00994919 1.20356102 0.17466098 0.84115562 -0.51181127 -77.61471611 -389.41594243 234.29512368 0.00514290 -0.02481576 0.01063015 +2 1 5.65299480 5.57370279 2.84182058 1.17910451 0.85296110 0.48195380 -0.20044424 -311.75775120 -175.76677913 79.45225558 -0.01239308 -0.00914070 0.01933082 +3 1 0.00076668 2.78053566 0.01181481 1.20779106 0.33415542 0.49831517 -0.80001384 -163.88630094 -248.58823709 387.72415159 -0.01738465 -0.02878227 0.01503087 +4 1 5.65188602 2.85285383 2.84413423 1.20124335 -0.83536303 -0.20314716 0.51078356 399.86863784 90.34522869 -236.39221701 0.02327635 -0.00046572 -0.00138388 +5 1 2.82101290 5.64942265 0.01091135 1.34670883 -0.98528016 0.07078135 -0.15560530 902.73741755 -62.52279896 140.44423419 0.01500524 0.00581151 0.00468238 +6 1 2.89400594 5.57477971 2.84333235 1.25424131 -0.94587492 0.11487066 0.30352161 528.43507318 -60.32699018 -171.89948334 -0.00478280 0.00069273 -0.00496159 +7 1 2.82260306 2.78052696 0.00917962 1.17249564 -0.99589145 0.06282562 -0.06521619 374.56568243 -26.39431071 20.98877908 0.01464486 -0.01010131 -0.00993410 +8 1 2.89632273 2.85545549 2.84070353 1.24297017 -0.44008251 -0.42493729 0.79104721 240.05525392 236.02796206 -448.18443804 0.00137705 0.01258804 -0.01817420 +9 1 1.41117683 1.38867159 1.72266429 1.19059484 0.71251804 -0.69714805 -0.07938914 -309.93474514 293.96860716 19.98886311 -0.03871152 0.00854863 -0.02757569 +10 1 1.41176544 1.38873530 3.96470435 1.17564502 -0.51932602 -0.74875017 0.41191463 181.72443401 263.91689829 -132.94216896 0.00122847 0.01674701 0.02707109 +11 1 1.41085716 4.21342650 1.43850987 1.19874662 -0.51890828 0.82913822 0.20800000 237.52969259 -379.65100512 -93.16140268 0.01185986 -0.01872789 0.00032128 +12 1 1.41088045 4.21340876 4.24487134 1.20157661 -0.86390154 -0.04516556 -0.50163154 388.97171693 21.75492170 227.68580658 0.02074490 0.00756366 0.01937948 +13 1 4.27525485 1.38812593 1.43912039 1.23209806 0.55809649 0.81404794 0.16079259 -335.92026314 -484.87463129 -91.14464759 -0.03675759 -0.03549076 0.00310277 +14 1 4.27483864 1.38696457 4.24782541 1.18431742 0.00519166 -0.92210080 0.38691492 -4.73957478 407.09534135 -171.59043210 -0.00911750 0.04394272 -0.01683249 +15 1 4.27528588 4.21463764 1.39334117 1.17456490 -0.93713453 -0.09927163 0.33455046 397.32993706 40.92599847 -141.68618750 0.01918926 -0.00534149 -0.01906574 +16 1 4.27407834 4.21327842 4.29226033 1.31499905 -0.21350543 -0.97682201 -0.01530327 180.98908307 848.25344747 12.36402507 0.00492895 0.04383813 0.00955221 +17 2 1.40675897 1.38612182 0.01000617 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00174929 -0.00686653 -0.01117336 diff --git a/tests/lammps/traj_partial_spin.dump b/tests/lammps/traj_partial_spin.dump new file mode 100644 index 000000000..5ee20855a --- /dev/null +++ b/tests/lammps/traj_partial_spin.dump @@ -0,0 +1,52 @@ +ITEM: TIMESTEP +0 +ITEM: NUMBER OF ATOMS +17 +ITEM: BOX BOUNDS xy xz yz pp pp pp +-4.0080511965879438e-02 5.7039029418994556e+00 -5.9179115295410201e-03 +1.4436085788922526e-02 5.6674744441011660e+00 -1.1487414836883500e-02 +7.8239288740356017e-03 5.6734038274259646e+00 6.8277359008788905e-04 +ITEM: ATOMS id type x y z c_spin[1] c_spin[2] c_spin[3] c_spin[4] c_spin[5] c_spin[6] c_spin[7] c_spin[8] c_spin[9] c_spin[10] +1 1 0.00141160 5.64868599 0.01005602 1.54706291 0.00000000 0.00000000 1.00000000 -1.40772100 -2.03739417 -1522.64797384 -0.00397809 -0.00190426 -0.00743976 +2 1 5.65283939 5.57449025 2.84281508 1.54412869 0.00000000 0.00000000 1.00000000 7.75304092 6.48949619 -1512.84926162 -0.00637234 -0.00733168 0.00661107 +3 1 0.00066480 2.78022036 0.01010716 1.54612979 0.00000000 0.00000000 1.00000000 -0.93618575 1.92206111 -1520.80305011 -0.00316673 0.00177893 -0.00744575 +4 1 5.65233666 2.85374747 2.84289453 1.54439093 0.00000000 0.00000000 1.00000000 8.11012818 -6.49922039 -1514.31557088 -0.00569217 0.00741000 0.00640353 +5 1 2.82063515 5.64869321 0.01007552 1.54714250 0.00000000 0.00000000 1.00000000 2.49070852 -2.14456666 -1523.53038650 0.00478410 -0.00213962 -0.00751154 +6 1 2.89579803 5.57439179 2.84287630 1.54415032 0.00000000 0.00000000 1.00000000 -8.03062338 6.63950296 -1513.41291897 0.00440396 -0.00717185 0.00633657 +7 1 2.82151287 2.78010538 0.01016303 1.54619615 0.00000000 0.00000000 1.00000000 2.71859584 1.98482729 -1521.34149633 0.00533453 0.00194532 -0.00745901 +8 1 2.89637049 2.85377083 2.84297332 1.54440023 0.00000000 0.00000000 1.00000000 -7.76758760 -6.67134514 -1514.43304618 0.00505040 0.00743195 0.00630302 +9 1 1.41106492 1.38817482 1.72302072 1.18134529 0.00000000 0.00000000 1.00000000 0.27170165 -0.00426695 -444.22843899 0.00100237 -0.00002725 -0.03385965 +10 1 1.41105247 1.38807861 3.96314606 1.18153407 0.00000000 0.00000000 1.00000000 -0.07722674 0.01368756 -337.08703133 -0.00066982 0.00007487 0.07887183 +11 1 1.41105864 4.21395432 1.43987180 1.71989299 0.00000000 0.00000000 1.00000000 -0.01511106 0.00320081 -1653.34500916 0.00010421 0.00007248 0.00634401 +12 1 1.41104843 4.21387554 4.24576823 1.71989825 0.00000000 0.00000000 1.00000000 -0.71645898 0.05923960 -1640.68070568 -0.00117959 0.00006676 -0.01467806 +13 1 4.27433865 1.38779084 1.43977211 1.72010048 0.00000000 0.00000000 1.00000000 0.45899480 0.03956420 -1653.36356942 0.00051885 0.00002313 0.00911600 +14 1 4.27436799 1.38772964 4.24586490 1.72010133 0.00000000 0.00000000 1.00000000 0.38385331 0.07301994 -1642.06086017 -0.00002034 0.00010335 -0.01688908 +15 1 4.27435427 4.21452597 1.39359689 1.65590121 0.00000000 0.00000000 1.00000000 -0.01658773 -0.06159007 -1659.12744163 0.00006470 -0.00006420 -0.01342935 +16 1 4.27434583 4.21455469 4.29208004 1.65592002 0.00000000 0.00000000 1.00000000 -0.15590720 -0.03252166 -1654.84697132 -0.00066755 -0.00003915 -0.00482188 +17 2 1.41096761 1.38958048 0.01029027 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00048351 -0.00022876 -0.00645195 +ITEM: TIMESTEP +10 +ITEM: NUMBER OF ATOMS +17 +ITEM: BOX BOUNDS xy xz yz pp pp pp +-4.0080511965879438e-02 5.7039029418994556e+00 -5.9179115295410201e-03 +1.4436085788922526e-02 5.6674744441011660e+00 -1.1487414836883500e-02 +7.8239288740356017e-03 5.6734038274259646e+00 6.8277359008788905e-04 +ITEM: ATOMS id type x y z +1 1 0.00037565 5.64900783 0.00994919 +2 1 5.65299480 5.57370279 2.84182058 +3 1 0.00076668 2.78053566 0.01181481 +4 1 5.65188602 2.85285383 2.84413423 +5 1 2.82101290 5.64942265 0.01091135 +6 1 2.89400594 5.57477971 2.84333235 +7 1 2.82260306 2.78052696 0.00917962 +8 1 2.89632273 2.85545549 2.84070353 +9 1 1.41117683 1.38867159 1.72266429 +10 1 1.41176544 1.38873530 3.96470435 +11 1 1.41085716 4.21342650 1.43850987 +12 1 1.41088045 4.21340876 4.24487134 +13 1 4.27525485 1.38812593 1.43912039 +14 1 4.27483864 1.38696457 4.24782541 +15 1 4.27528588 4.21463764 1.39334117 +16 1 4.27407834 4.21327842 4.29226033 +17 2 1.40675897 1.38612182 0.01000617 diff --git a/tests/lammps/traj_with_random_type_id.dump b/tests/lammps/traj_with_random_type_id.dump new file mode 100644 index 000000000..471e97eb8 --- /dev/null +++ b/tests/lammps/traj_with_random_type_id.dump @@ -0,0 +1,50 @@ +ITEM: TIMESTEP +0 +ITEM: NUMBER OF ATOMS +16 +ITEM: BOX BOUNDS xy xz yz pp pp pp +0.0000000000000000e+00 6.8043376809999998e+00 2.5385198599999999e-02 +0.0000000000000000e+00 6.7821075796999999e+00 1.8630761460000000e-01 +0.0000000000000000e+00 6.6801861338000004e+00 6.5204177000000002e-02 +ITEM: ATOMS id type x y z +1 4 3.48873 0.0697213 6.67774 +2 4 3.38621 0.033338 3.34239 +3 4 1.79424 1.7281 5.01015 +4 4 3.48973 3.42896 6.67795 +5 4 3.40064 3.39148 3.34188 +6 2 6.69832 3.39136 3.34005 +7 3 1.80744 5.08708 5.01099 +8 3 5.10512 5.08007 5.01272 +9 3 1.70086 1.69544 1.66979 +10 4 5.09069 1.72876 5.00917 +11 4 0.119885 6.74841 3.33869 +12 4 4.99379 1.69262 1.67183 +13 4 0.199838 3.4185 6.67565 +14 4 1.7213 5.05235 1.66373 +15 4 0.21494 6.77616 6.67623 +16 6 5.00691 5.05 1.66532 +ITEM: TIMESTEP +10 +ITEM: NUMBER OF ATOMS +16 +ITEM: BOX BOUNDS xy xz yz pp pp pp +3.0951719137647604e-02 6.7713982144168243e+00 2.5146837349522749e-02 +3.1535098850918430e-02 6.7499602284333751e+00 1.8455822840494820e-01 +3.1362715442244227e-02 6.6488234183577575e+00 6.4591924584292706e-02 +ITEM: ATOMS id type x y z +1 6 3.52465 0.174767 6.64949 +2 4 3.44881 6.57204 3.4593 +3 3 1.85127 1.64364 4.94466 +4 4 3.4242 3.50712 6.53701 +5 4 3.46382 3.47183 3.41008 +6 4 6.63593 3.49936 3.46086 +7 4 1.85117 5.11268 4.96295 +8 3 5.18664 4.9445 5.05251 +9 3 1.70736 1.6591 1.6432 +10 4 5.23527 1.84126 5.03198 +11 4 6.59374 6.65872 3.38238 +12 4 5.00141 1.8369 1.76495 +13 4 6.64861 3.4664 6.51584 +14 4 1.60995 4.92415 1.66769 +15 4 6.62681 0.172193 6.54904 +16 2 4.88678 5.15478 1.589 \ No newline at end of file diff --git a/tests/n2p2/input.data b/tests/n2p2/input.data new file mode 100644 index 000000000..02eef0606 --- /dev/null +++ b/tests/n2p2/input.data @@ -0,0 +1,20 @@ +begin +lattice 18.897261 0.000000 0.000000 +lattice 0.000000 18.897261 0.000000 +lattice 0.000000 0.000000 18.897261 +atom 1.889726 0.000000 0.000000 O 0.000000 0.000000 9.723452e-03 0.000000e+00 0.000000e+00 +atom 0.000000 0.000000 2.834589 H 0.000000 0.000000 0.000000e+00 0.000000e+00 1.458518e-02 +atom 1.889726 0.000000 5.669178 H 0.000000 0.000000 9.723452e-03 0.000000e+00 2.917036e-02 +energy 0.044099 +charge 0.000000 +end +begin +lattice 18.897261 0.000000 0.000000 +lattice 0.000000 18.897261 0.000000 +lattice 0.000000 0.000000 18.897261 +atom 3.779452 1.889726 1.889726 O 0.000000 0.000000 4.861726e-02 3.889381e-02 3.889381e-02 +atom 1.889726 1.889726 4.724315 H 0.000000 0.000000 3.889381e-02 3.889381e-02 5.347899e-02 +atom 3.779452 1.889726 7.558904 H 0.000000 0.000000 4.861726e-02 3.889381e-02 6.806416e-02 +energy 0.084523 +charge 0.000000 +end \ No newline at end of file diff --git a/tests/openmx/Methane.dat b/tests/openmx/Methane.dat new file mode 100644 index 000000000..c31920746 --- /dev/null +++ b/tests/openmx/Methane.dat @@ -0,0 +1,73 @@ +# +# File Name +# + +System.CurrrentDirectory ./ # default=./ +System.Name Methane +level.of.stdout 1 # default=1 (1-3) +level.of.fileout 1 # default=1 (0-2) + +# +# Definition of Atomic Species +# + +Species.Number 2 + + +# +# Atoms +# + +Atoms.Number 5 +Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU + +Atoms.UnitVectors.Unit Ang # Ang|AU + + +# +# SCF or Electronic System +# + +scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE +scf.SpinPolarization off # On|Off|NC +scf.ElectronicTemperature 300.0 # default=300 (K) +scf.energycutoff 120.0 # default=150 (Ry) +scf.maxIter 100 # default=40 +scf.EigenvalueSolver cluster # DC|GDC|Cluster|Band +scf.Kgrid 1 1 1 # means n1 x n2 x n3 +scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk +scf.Init.Mixing.Weight 0.200 # default=0.30 +scf.Min.Mixing.Weight 0.001 # default=0.001 +scf.Max.Mixing.Weight 0.200 # default=0.40 +scf.Mixing.History 7 # default=5 +scf.Mixing.StartPulay 4 # default=6 +scf.criterion 1.0e-10 # default=1.0e-6 (Hartree) +scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstevx + +# +# MD or Geometry Optimization +# + +MD.Type NVT_NH # Nomd|Opt|NVE|NVT_VS|NVT_NH +MD.maxIter 200 # default=1 +MD.TimeStep 1.0 # default=0.5 (fs) +NH.Mass.HeatBath 30.0 # default = 20.0 + + \ No newline at end of file diff --git a/tests/openmx/Methane.md b/tests/openmx/Methane.md new file mode 100644 index 000000000..50aaae4f9 --- /dev/null +++ b/tests/openmx/Methane.md @@ -0,0 +1,1400 @@ +5 +time= 0.000 (fs) Energy= -8.21545 (Hartree) Temperature= 300.000 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 427.58932 -188.11655 328.97915 0.13265 0.00000 0.00000 0.00000 1 + H -0.88998 -0.62931 0.00000 -0.00264 -0.00187 -0.00000 -115.09909 1514.89279 -2751.08828 -0.03316 0.00000 0.00000 0.00000 1 + H 0.00000 0.62931 -0.88998 -0.00000 0.00187 -0.00264 -2453.26633 1515.59391 -2915.32873 -0.03316 0.00000 0.00000 0.00000 1 + H 0.00000 0.62931 0.88998 0.00000 0.00187 0.00264 -423.98365 -631.21309 815.50406 -0.03316 0.00000 0.00000 0.00000 1 + H 0.88998 -0.62931 0.00000 0.00264 -0.00187 0.00000 -2098.88373 -159.40205 933.81462 -0.03316 0.00000 0.00000 0.00000 1 +5 +time= 1.000 (fs) Energy= -8.21426 (Hartree) Temperature= 301.687 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00428 -0.00188 0.00329 -0.01298 0.02069 -0.01706 427.58932 -188.11655 328.97915 0.13478 0.00000 0.00000 0.00000 1 + H -0.89178 -0.61462 -0.02751 -0.00489 -0.00458 0.00269 -180.03076 1468.79536 -2751.08829 -0.02716 0.00000 0.00000 0.00000 1 + H -0.02453 0.64493 -0.91978 0.00460 -0.00915 0.01564 -2453.26633 1561.69134 -2980.26039 -0.05547 0.00000 0.00000 0.00000 1 + H -0.00424 0.62346 0.89879 -0.00053 0.00161 0.00058 -423.98365 -585.11564 880.43573 -0.03430 0.00000 0.00000 0.00000 1 + H 0.86964 -0.63137 0.00934 0.01379 -0.00853 -0.00187 -2033.95206 -205.49948 933.81462 -0.01785 0.00000 0.00000 0.00000 1 +5 +time= 2.000 (fs) Energy= -8.21187 (Hartree) Temperature= 377.783 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01676 -0.00608 0.01228 -0.02376 0.03265 -0.02692 1248.13851 -419.71438 899.18602 0.13642 0.00000 0.00000 0.00000 1 + H -0.88724 -0.60537 -0.04729 -0.00491 -0.00573 0.00519 453.74671 925.82447 -1977.77824 -0.02441 0.00000 0.00000 0.00000 1 + H -0.03806 0.65287 -0.93548 0.00919 -0.01541 0.02691 -1352.43387 793.92349 -1569.46983 -0.06773 0.00000 0.00000 0.00000 1 + H -0.00000 0.61523 0.91428 -0.00092 0.00090 -0.00177 423.96132 -823.31562 1549.89347 -0.03585 0.00000 0.00000 0.00000 1 + H 0.86483 -0.64080 0.02417 0.02038 -0.01237 -0.00337 -480.68621 -943.02542 1482.77943 -0.00843 0.00000 0.00000 0.00000 1 +5 +time= 3.000 (fs) Energy= -8.21043 (Hartree) Temperature= 214.995 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02660 -0.00652 0.01818 -0.02810 0.03292 -0.03038 984.16503 -44.26233 589.46443 0.14150 0.00000 0.00000 0.00000 1 + H -0.88678 -0.59653 -0.06650 -0.00274 -0.00549 0.00757 46.36857 883.88885 -1920.72981 -0.02457 0.00000 0.00000 0.00000 1 + H -0.04871 0.65562 -0.93991 0.01303 -0.01692 0.03099 -1065.36389 275.11559 -443.44391 -0.07025 0.00000 0.00000 0.00000 1 + H 0.00213 0.60984 0.92692 -0.00108 0.00009 -0.00377 213.15767 -538.86065 1263.81086 -0.03683 0.00000 0.00000 0.00000 1 + H 0.86841 -0.65392 0.03535 0.01882 -0.01053 -0.00445 357.32719 -1311.93697 1118.02123 -0.00984 0.00000 0.00000 0.00000 1 +5 +time= 4.000 (fs) Energy= -8.21055 (Hartree) Temperature= 137.874 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03294 -0.00265 0.02023 -0.02553 0.02262 -0.02812 634.34089 387.39901 205.52572 0.14912 0.00000 0.00000 0.00000 1 + H -0.89000 -0.58744 -0.08456 0.00066 -0.00452 0.00974 -321.74280 908.69533 -1806.22551 -0.02653 0.00000 0.00000 0.00000 1 + H -0.05528 0.65299 -0.93167 0.01567 -0.01405 0.02836 -657.19847 -262.75769 824.22767 -0.06448 0.00000 0.00000 0.00000 1 + H 0.00140 0.60744 0.93512 -0.00100 -0.00055 -0.00494 -73.03012 -239.68890 820.10602 -0.03697 0.00000 0.00000 0.00000 1 + H 0.87892 -0.66927 0.04176 0.01017 -0.00345 -0.00512 1050.76479 -1535.57933 641.15037 -0.02115 0.00000 0.00000 0.00000 1 +5 +time= 5.000 (fs) Energy= -8.21131 (Hartree) Temperature= 160.242 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03581 0.00467 0.01849 -0.01929 0.00549 -0.01994 287.19770 731.39894 -174.40851 0.15403 0.00000 0.00000 0.00000 1 + H -0.89530 -0.57808 -0.10046 0.00405 -0.00348 0.01143 -530.68847 936.31754 -1590.20562 -0.02943 0.00000 0.00000 0.00000 1 + H -0.05656 0.64594 -0.91209 0.01684 -0.00678 0.01884 -127.45561 -704.68083 1957.70448 -0.05091 0.00000 0.00000 0.00000 1 + H -0.00224 0.60727 0.93827 -0.00071 -0.00084 -0.00504 -363.76808 -16.96120 314.22237 -0.03686 0.00000 0.00000 0.00000 1 + H 0.89202 -0.68383 0.04302 -0.00092 0.00555 -0.00538 1310.16782 -1455.81589 126.39275 -0.03683 0.00000 0.00000 0.00000 1 +5 +time= 6.000 (fs) Energy= -8.21145 (Hartree) Temperature= 206.221 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03587 0.01348 0.01375 -0.01252 -0.01466 -0.00550 5.43284 881.29694 -473.55509 0.15119 0.00000 0.00000 0.00000 1 + H -0.90064 -0.56915 -0.11290 0.00643 -0.00272 0.01226 -533.20057 892.79728 -1243.96738 -0.03280 0.00000 0.00000 0.00000 1 + H -0.05156 0.63683 -0.88539 0.01641 0.00487 0.00246 499.69345 -911.39081 2670.70584 -0.02986 0.00000 0.00000 0.00000 1 + H -0.00824 0.60796 0.93677 -0.00024 -0.00070 -0.00411 -600.61235 69.09121 -149.61568 -0.03719 0.00000 0.00000 0.00000 1 + H 0.90265 -0.69439 0.03948 -0.01012 0.01311 -0.00519 1063.50481 -1055.73414 -354.42262 -0.05134 0.00000 0.00000 0.00000 1 +5 +time= 7.000 (fs) Energy= -8.21052 (Hartree) Temperature= 194.594 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03397 0.02128 0.00764 -0.00720 -0.03381 0.01259 -189.80370 780.11351 -611.14910 0.14026 0.00000 0.00000 0.00000 1 + H -0.90424 -0.56196 -0.12045 0.00723 -0.00232 0.01190 -360.18691 719.12656 -754.94086 -0.03598 0.00000 0.00000 0.00000 1 + H -0.03991 0.62971 -0.85859 0.01474 0.01887 -0.01768 1165.04456 -712.42531 2679.84281 -0.00520 0.00000 0.00000 0.00000 1 + H -0.01580 0.60791 0.93211 0.00037 -0.00016 -0.00236 -755.63059 -5.67070 -465.98897 -0.03789 0.00000 0.00000 0.00000 1 + H 0.90688 -0.69890 0.03224 -0.01516 0.01730 -0.00452 422.71682 -451.15757 -724.20682 -0.06118 0.00000 0.00000 0.00000 1 +5 +time= 8.000 (fs) Energy= -8.20984 (Hartree) Temperature= 125.107 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03088 0.02551 0.00237 -0.00477 -0.04504 0.02575 -308.68876 422.49169 -527.34976 0.12802 0.00000 0.00000 0.00000 1 + H -0.90517 -0.55808 -0.12182 0.00630 -0.00224 0.01021 -92.94170 388.24054 -136.81503 -0.03788 0.00000 0.00000 0.00000 1 + H -0.02188 0.62969 -0.84015 0.01270 0.02903 -0.03250 1803.20914 -1.17935 1844.30192 0.01198 0.00000 0.00000 0.00000 1 + H -0.02407 0.60560 0.92661 0.00108 0.00070 -0.00012 -826.81141 -230.79007 -549.60971 -0.03800 0.00000 0.00000 0.00000 1 + H 0.90275 -0.69707 0.02309 -0.01532 0.01740 -0.00336 -412.49385 182.99676 -914.77970 -0.06412 0.00000 0.00000 0.00000 1 +5 +time= 9.000 (fs) Energy= -8.21131 (Hartree) Temperature= 112.092 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02706 0.02432 -0.00012 -0.00568 -0.04047 0.02421 -382.75921 -118.94805 -248.20896 0.12347 0.00000 0.00000 0.00000 1 + H -0.90353 -0.55884 -0.11642 0.00369 -0.00248 0.00731 163.34914 -75.98990 539.20021 -0.03736 0.00000 0.00000 0.00000 1 + H 0.00189 0.64044 -0.83596 0.01059 0.02790 -0.03182 2376.67681 1074.68166 418.77659 0.00927 0.00000 0.00000 0.00000 1 + H -0.03235 0.60009 0.92279 0.00185 0.00163 0.00208 -828.46595 -550.87870 -382.55470 -0.03679 0.00000 0.00000 0.00000 1 + H 0.89054 -0.69021 0.01401 -0.01049 0.01325 -0.00179 -1221.31200 685.97218 -907.90302 -0.05860 0.00000 0.00000 0.00000 1 +5 +time= 10.000 (fs) Energy= -8.21400 (Hartree) Temperature= 233.714 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02252 0.01759 0.00066 -0.00875 -0.02001 0.00922 -453.89057 -672.22066 77.24327 0.12666 0.00000 0.00000 0.00000 1 + H -0.90055 -0.56466 -0.10517 -0.00016 -0.00299 0.00364 298.57075 -582.40781 1125.88329 -0.03419 0.00000 0.00000 0.00000 1 + H 0.03044 0.66110 -0.84518 0.00744 0.01531 -0.01635 2854.79581 2066.22461 -922.42836 -0.01293 0.00000 0.00000 0.00000 1 + H -0.04020 0.59154 0.92224 0.00267 0.00229 0.00355 -785.13000 -855.38761 -54.84940 -0.03478 0.00000 0.00000 0.00000 1 + H 0.87268 -0.68065 0.00629 -0.00119 0.00533 -0.00008 -1786.44584 955.45572 -771.73552 -0.04476 0.00000 0.00000 0.00000 1 +5 +time= 11.000 (fs) Energy= -8.21493 (Hartree) Temperature= 370.702 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01696 0.00731 0.00332 -0.01230 0.00684 -0.00813 -555.92935 -1028.85568 266.51995 0.13014 0.00000 0.00000 0.00000 1 + H -0.89829 -0.57469 -0.09059 -0.00428 -0.00350 -0.00024 225.89283 -1002.89790 1457.90417 -0.02969 0.00000 0.00000 0.00000 1 + H 0.06204 0.68662 -0.86096 0.00266 -0.00112 0.00307 3160.37132 2551.43364 -1578.21476 -0.04098 0.00000 0.00000 0.00000 1 + H -0.04740 0.58138 0.92495 0.00348 0.00231 0.00377 -719.89771 -1016.14904 271.36290 -0.03333 0.00000 0.00000 0.00000 1 + H 0.85355 -0.67118 0.00004 0.01047 -0.00455 0.00146 -1913.06482 947.33263 -625.55598 -0.02614 0.00000 0.00000 0.00000 1 +5 +time= 12.000 (fs) Energy= -8.21343 (Hartree) Temperature= 374.783 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00993 -0.00331 0.00571 -0.01392 0.02931 -0.01958 -702.71049 -1061.35859 238.31916 0.13134 0.00000 0.00000 0.00000 1 + H -0.89909 -0.58705 -0.07605 -0.00726 -0.00346 -0.00372 -79.97526 -1236.07536 1453.85095 -0.02599 0.00000 0.00000 0.00000 1 + H 0.09404 0.71102 -0.87520 -0.00303 -0.01463 0.01785 3200.28855 2440.56815 -1423.53003 -0.06232 0.00000 0.00000 0.00000 1 + H -0.05385 0.57175 0.92958 0.00415 0.00159 0.00271 -645.06397 -962.94951 463.08095 -0.03307 0.00000 0.00000 0.00000 1 + H 0.83860 -0.66453 -0.00545 0.02006 -0.01279 0.00267 -1495.12801 665.43008 -548.72000 -0.00996 0.00000 0.00000 0.00000 1 +5 +time= 13.000 (fs) Energy= -8.21150 (Hartree) Temperature= 275.053 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00113 -0.01109 0.00603 -0.01060 0.04025 -0.02374 -879.66481 -778.28996 32.68810 0.13447 0.00000 0.00000 0.00000 1 + H -0.90465 -0.59950 -0.06457 -0.00787 -0.00232 -0.00643 -556.33963 -1245.26207 1148.12709 -0.02467 0.00000 0.00000 0.00000 1 + H 0.12341 0.72989 -0.88190 -0.00845 -0.02277 0.02557 2936.96909 1886.31480 -670.32230 -0.07285 0.00000 0.00000 0.00000 1 + H -0.05945 0.56452 0.93431 0.00457 0.00031 0.00089 -559.76311 -722.90389 472.83530 -0.03332 0.00000 0.00000 0.00000 1 + H 0.83232 -0.66253 -0.01087 0.02234 -0.01543 0.00367 -627.30180 199.40426 -542.16809 -0.00363 0.00000 0.00000 0.00000 1 +5 +time= 14.000 (fs) Energy= -8.21091 (Hartree) Temperature= 205.008 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00922 -0.01408 0.00342 -0.00165 0.03812 -0.02220 -1035.40884 -298.80355 -260.98366 0.14226 0.00000 0.00000 0.00000 1 + H -0.91521 -0.60998 -0.05819 -0.00576 0.00008 -0.00825 -1055.36169 -1047.64835 637.85270 -0.02618 0.00000 0.00000 0.00000 1 + H 0.14755 0.74070 -0.87797 -0.01277 -0.02548 0.02672 2414.04843 1080.86898 393.34929 -0.07358 0.00000 0.00000 0.00000 1 + H -0.06391 0.56057 0.93753 0.00458 -0.00117 -0.00098 -446.26211 -394.80353 322.18638 -0.03318 0.00000 0.00000 0.00000 1 + H 0.83594 -0.66500 -0.01645 0.01562 -0.01149 0.00461 361.85248 -246.99093 -557.28559 -0.00933 0.00000 0.00000 0.00000 1 +5 +time= 15.000 (fs) Energy= -8.21156 (Hartree) Temperature= 227.398 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02021 -0.01196 -0.00218 0.00949 0.02603 -0.01577 -1099.16082 212.27418 -560.50527 0.15154 0.00000 0.00000 0.00000 1 + H -0.92917 -0.61690 -0.05793 -0.00170 0.00333 -0.00923 -1396.11220 -692.02647 26.12866 -0.03019 0.00000 0.00000 0.00000 1 + H 0.16488 0.74250 -0.86293 -0.01540 -0.02290 0.02184 1733.22648 180.51501 1504.03464 -0.06602 0.00000 0.00000 0.00000 1 + H -0.06668 0.55957 0.93821 0.00415 -0.00250 -0.00232 -276.75981 -99.84389 67.89719 -0.03267 0.00000 0.00000 0.00000 1 + H 0.84670 -0.66960 -0.02182 0.00352 -0.00389 0.00541 1076.18599 -460.14177 -537.45601 -0.02265 0.00000 0.00000 0.00000 1 +5 +time= 16.000 (fs) Energy= -8.21228 (Hartree) Temperature= 293.951 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03047 -0.00586 -0.01016 0.01831 0.00807 -0.00438 -1026.34847 609.89542 -797.97957 0.15627 0.00000 0.00000 0.00000 1 + H -0.94364 -0.61930 -0.06392 0.00282 0.00659 -0.00951 -1447.57162 -240.38602 -599.22259 -0.03593 0.00000 0.00000 0.00000 1 + H 0.17501 0.73592 -0.83881 -0.01575 -0.01463 0.01083 1012.04731 -658.29611 2411.99453 -0.05053 0.00000 0.00000 0.00000 1 + H -0.06706 0.56023 0.93605 0.00327 -0.00342 -0.00277 -37.94528 65.58570 -216.77307 -0.03252 0.00000 0.00000 0.00000 1 + H 0.85956 -0.67324 -0.02625 -0.00858 0.00347 0.00580 1285.98710 -363.38157 -442.70078 -0.03729 0.00000 0.00000 0.00000 1 +5 +time= 17.000 (fs) Energy= -8.21199 (Hartree) Temperature= 318.988 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03874 0.00212 -0.01925 0.02224 -0.01296 0.01200 -826.88785 798.12213 -908.32600 0.15206 0.00000 0.00000 0.00000 1 + H -0.95551 -0.61693 -0.07552 0.00631 0.00899 -0.00922 -1186.34119 237.17875 -1159.59460 -0.04220 0.00000 0.00000 0.00000 1 + H 0.17863 0.72364 -0.81022 -0.01330 -0.00055 -0.00608 362.66447 -1227.30766 2858.90740 -0.02748 0.00000 0.00000 0.00000 1 + H -0.06458 0.56073 0.93161 0.00200 -0.00372 -0.00225 248.02618 50.36064 -444.00728 -0.03330 0.00000 0.00000 0.00000 1 + H 0.86946 -0.67364 -0.02873 -0.01719 0.00828 0.00560 990.11179 -39.97565 -248.36000 -0.04909 0.00000 0.00000 0.00000 1 +5 +time= 18.000 (fs) Energy= -8.21047 (Hartree) Temperature= 247.434 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04428 0.00936 -0.02750 0.02168 -0.03301 0.03019 -553.23814 723.57385 -825.82650 0.13955 0.00000 0.00000 0.00000 1 + H 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0.01479 0.00000 0.00000 0.00000 1 + H -0.05181 0.55393 0.92260 -0.00140 -0.00210 0.00096 747.86726 -524.90932 -378.53649 -0.03530 0.00000 0.00000 0.00000 1 + H 0.86760 -0.66394 -0.02327 -0.01998 0.00821 0.00337 -513.09979 624.86448 485.09511 -0.05695 0.00000 0.00000 0.00000 1 +5 +time= 20.000 (fs) Energy= -8.21064 (Hartree) Temperature= 80.813 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04694 0.01171 -0.03280 0.01837 -0.03608 0.03754 -0.42516 -145.23268 -17.53199 0.12158 0.00000 0.00000 0.00000 1 + H -0.95989 -0.59081 -0.12795 0.00245 0.00576 -0.00588 376.47902 1019.41307 -1851.09890 -0.04625 0.00000 0.00000 0.00000 1 + H 0.17051 0.70813 -0.76919 -0.00348 0.02726 -0.03592 -366.57217 398.56843 -31.67626 0.00969 0.00000 0.00000 0.00000 1 + H -0.04316 0.54418 0.92250 -0.00332 -0.00035 0.00288 865.23484 -975.04899 -9.83145 -0.03453 0.00000 0.00000 0.00000 1 + H 0.85447 -0.65708 -0.01353 -0.01393 0.00336 0.00156 -1313.61297 685.16019 974.36260 -0.05050 0.00000 0.00000 0.00000 1 +5 +time= 21.000 (fs) Energy= -8.21311 (Hartree) Temperature= 208.931 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04448 0.00516 -0.02785 0.01698 -0.01248 0.02050 246.51241 -654.93696 494.73867 0.12386 0.00000 0.00000 0.00000 1 + H -0.95321 -0.58135 -0.14585 -0.00283 0.00186 -0.00438 668.05003 945.94857 -1789.68870 -0.03992 0.00000 0.00000 0.00000 1 + H 0.16682 0.72196 -0.78366 -0.00541 0.01336 -0.01973 -368.93291 1383.24623 -1446.73694 -0.01443 0.00000 0.00000 0.00000 1 + H -0.03442 0.53064 0.92738 -0.00521 0.00158 0.00424 873.77143 -1353.93124 487.42761 -0.03268 0.00000 0.00000 0.00000 1 + H 0.83613 -0.65215 0.00056 -0.00346 -0.00429 -0.00048 -1833.29785 492.96006 1408.73164 -0.03683 0.00000 0.00000 0.00000 1 +5 +time= 22.000 (fs) Energy= -8.21381 (Hartree) Temperature= 353.733 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03971 -0.00411 -0.01942 0.01222 0.01529 0.00091 477.04229 -927.72883 842.76496 0.12610 0.00000 0.00000 0.00000 1 + H -0.94632 -0.57315 -0.16334 -0.00741 -0.00159 -0.00279 688.99998 820.27619 -1749.68882 -0.03307 0.00000 0.00000 0.00000 1 + H 0.16204 0.74021 -0.80528 -0.00706 -0.00357 -0.00007 -477.71633 1825.46869 -2162.02589 -0.04275 0.00000 0.00000 0.00000 1 + H -0.02663 0.51565 0.93696 -0.00689 0.00313 0.00448 778.29454 -1499.31800 958.07829 -0.03102 0.00000 0.00000 0.00000 1 + H 0.81764 -0.65153 0.01705 0.00919 -0.01318 -0.00247 -1849.17672 62.78209 1649.31444 -0.01927 0.00000 0.00000 0.00000 1 +5 +time= 23.000 (fs) Energy= -8.21246 (Hartree) Temperature= 358.971 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03310 -0.01265 -0.00997 0.00496 0.03589 -0.01376 660.64921 -854.13852 945.15764 0.12742 0.00000 0.00000 0.00000 1 + H -0.94175 -0.56559 -0.18130 -0.00916 -0.00339 -0.00083 456.86927 755.71557 -1795.35962 -0.02884 0.00000 0.00000 0.00000 1 + H 0.15509 0.75687 -0.82603 -0.00670 -0.01645 0.01539 -695.54811 1665.79401 -2074.70632 -0.06329 0.00000 0.00000 0.00000 1 + H -0.02092 0.50228 0.94973 -0.00814 0.00386 0.00337 571.86989 -1336.93566 1277.04574 -0.03037 0.00000 0.00000 0.00000 1 + H 0.80495 -0.65728 0.03333 0.01910 -0.01981 -0.00422 -1269.17045 -574.84230 1627.53725 -0.00493 0.00000 0.00000 0.00000 1 +5 +time= 24.000 (fs) Energy= -8.21118 (Hartree) Temperature= 263.630 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02550 -0.01742 -0.00165 -0.00041 0.04310 -0.02168 760.22594 -476.51282 832.43020 0.13270 0.00000 0.00000 0.00000 1 + H -0.94092 -0.55738 -0.20028 -0.00719 -0.00321 0.00175 83.65180 820.89464 -1898.17510 -0.02831 0.00000 0.00000 0.00000 1 + H 0.14558 0.76776 -0.83981 -0.00447 -0.02328 0.02444 -950.35934 1089.00008 -1378.57175 -0.07259 0.00000 0.00000 0.00000 1 + H -0.01843 0.49308 0.96361 -0.00875 0.00359 0.00112 248.77621 -919.69804 1388.53397 -0.03059 0.00000 0.00000 0.00000 1 + H 0.80241 -0.67050 0.04699 0.02088 -0.02016 -0.00570 -253.77263 -1322.41985 1365.73740 -0.00121 0.00000 0.00000 0.00000 1 +5 +time= 25.000 (fs) Energy= -8.21133 (Hartree) Temperature= 202.755 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01769 -0.01684 0.00420 -0.00139 0.03676 -0.02356 780.74055 57.68118 584.66894 0.14351 0.00000 0.00000 0.00000 1 + H -0.94343 -0.54717 -0.22004 -0.00248 -0.00180 0.00490 -250.76621 1021.05014 -1975.72672 -0.03047 0.00000 0.00000 0.00000 1 + H 0.13405 0.77077 -0.84318 -0.00103 -0.02429 0.02724 -1153.17287 300.50602 -336.47594 -0.07181 0.00000 0.00000 0.00000 1 + H -0.02005 0.48920 0.97649 -0.00859 0.00251 -0.00173 -161.91781 -388.30088 1287.54729 -0.03128 0.00000 0.00000 0.00000 1 + H 0.81036 -0.69013 0.05627 0.01355 -0.01317 -0.00689 794.68988 -1962.63849 928.52520 -0.00996 0.00000 0.00000 0.00000 1 +5 +time= 26.000 (fs) Energy= -8.21235 (Hartree) Temperature= 231.216 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01000 -0.01113 0.00704 0.00003 0.02103 -0.02005 768.67373 571.02883 284.23820 0.15498 0.00000 0.00000 0.00000 1 + H -0.94725 -0.53421 -0.23947 0.00298 -0.00028 0.00812 -382.46987 1295.77068 -1943.36880 -0.03378 0.00000 0.00000 0.00000 1 + H 0.12189 0.76542 -0.83517 0.00313 -0.01973 0.02394 -1215.91236 -534.97264 801.22187 -0.06246 0.00000 0.00000 0.00000 1 + H -0.02599 0.49015 0.98650 -0.00770 0.00099 -0.00447 -594.62579 95.14984 1001.51623 -0.03254 0.00000 0.00000 0.00000 1 + H 0.82492 -0.71268 0.06015 0.00160 -0.00202 -0.00757 1455.95979 -2255.78635 387.40236 -0.02621 0.00000 0.00000 0.00000 1 +5 +time= 27.000 (fs) Energy= -8.21293 (Hartree) Temperature= 296.712 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00236 -0.00192 0.00709 0.00074 0.00047 -0.01100 764.56387 920.90718 4.90339 0.16020 0.00000 0.00000 0.00000 1 + H -0.94968 -0.51874 -0.25692 0.00731 0.00049 0.01077 -243.17762 1547.02461 -1744.95893 -0.03713 0.00000 0.00000 0.00000 1 + H 0.11117 0.75294 -0.81730 0.00768 -0.00940 0.01419 -1071.71120 -1247.58416 1786.68833 -0.04508 0.00000 0.00000 0.00000 1 + H -0.03582 0.49420 0.99237 -0.00620 -0.00049 -0.00643 -982.29657 405.50167 586.95762 -0.03474 0.00000 0.00000 0.00000 1 + H 0.84024 -0.73368 0.05833 -0.00948 0.00890 -0.00755 1532.16069 -2100.00254 -181.66205 -0.04325 0.00000 0.00000 0.00000 1 +5 +time= 28.000 (fs) Energy= -8.21225 (Hartree) Temperature= 317.075 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00537 0.00830 0.00528 -0.00063 -0.02157 0.00323 773.06314 1022.59792 -180.96425 0.15525 0.00000 0.00000 0.00000 1 + H -0.94849 -0.50201 -0.27051 0.00935 0.00016 0.01227 119.29154 1672.96136 -1358.78731 -0.03972 0.00000 0.00000 0.00000 1 + H 0.10424 0.73677 -0.79379 0.01220 0.00619 -0.00160 -693.07521 -1616.86225 2350.90527 -0.02099 0.00000 0.00000 0.00000 1 + H -0.04869 0.49900 0.99369 -0.00428 -0.00150 -0.00709 -1287.47274 480.08759 131.44383 -0.03778 0.00000 0.00000 0.00000 1 + H 0.85096 -0.74938 0.05138 -0.01659 0.01673 -0.00678 1071.68460 -1569.50113 -694.65055 -0.05677 0.00000 0.00000 0.00000 1 +5 +time= 29.000 (fs) Energy= -8.21061 (Hartree) Temperature= 249.520 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01310 0.01671 0.00325 -0.00371 -0.04050 0.01856 772.90172 840.62745 -203.23995 0.14222 0.00000 0.00000 0.00000 1 + H -0.94268 -0.48611 -0.27844 0.00874 -0.00117 0.01225 580.54584 1590.05614 -793.04716 -0.04057 0.00000 0.00000 0.00000 1 + H 0.10331 0.72266 -0.77136 0.01587 0.02317 -0.01928 -93.52961 -1411.66326 2242.84414 0.00352 0.00000 0.00000 0.00000 1 + H -0.06371 0.50212 0.99116 -0.00211 -0.00178 -0.00619 -1501.91375 312.02825 -253.31517 -0.04061 0.00000 0.00000 0.00000 1 + H 0.85352 -0.75782 0.04072 -0.01874 0.02026 -0.00531 256.47320 -844.57488 -1065.96390 -0.06457 0.00000 0.00000 0.00000 1 +5 +time= 30.000 (fs) Energy= -8.20988 (Hartree) Temperature= 149.812 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02050 0.02065 0.00296 -0.00749 -0.04754 0.02587 739.89736 394.61651 -28.46064 0.12961 0.00000 0.00000 0.00000 1 + H -0.93276 -0.47355 -0.27937 0.00564 -0.00319 0.01056 992.89107 1256.06162 -93.34358 -0.03876 0.00000 0.00000 0.00000 1 + H 0.10999 0.71712 -0.75740 0.01747 0.03298 -0.02943 668.24718 -553.82926 1396.63458 0.01572 0.00000 0.00000 0.00000 1 + H -0.08001 0.50157 0.98655 0.00014 -0.00125 -0.00374 -1630.36965 -55.21190 -460.79461 -0.04170 0.00000 0.00000 0.00000 1 + H 0.84665 -0.75911 0.02840 -0.01573 0.01897 -0.00327 -686.69566 -128.55650 -1232.48403 -0.06487 0.00000 0.00000 0.00000 1 +5 +time= 31.000 (fs) Energy= -8.21143 (Hartree) Temperature= 152.122 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02710 0.01866 0.00576 -0.01156 -0.03574 0.01829 660.31588 -199.17771 279.55944 0.12449 0.00000 0.00000 0.00000 1 + H -0.92053 -0.46650 -0.27309 0.00067 -0.00540 0.00735 1222.84049 704.79912 627.88096 -0.03411 0.00000 0.00000 0.00000 1 + H 0.12479 0.72384 -0.75589 0.01604 0.02865 -0.02459 1480.46055 672.44409 150.80351 0.00613 0.00000 0.00000 0.00000 1 + H -0.09681 0.49642 0.98209 0.00238 -0.00011 -0.00022 -1679.33939 -514.84433 -445.49593 -0.04035 0.00000 0.00000 0.00000 1 + H 0.83150 -0.75502 0.01644 -0.00756 0.01257 -0.00087 -1515.21314 408.52149 -1196.13101 -0.05615 0.00000 0.00000 0.00000 1 +5 +time= 32.000 (fs) Energy= -8.21329 (Hartree) Temperature= 271.240 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03239 0.01142 0.01132 -0.01644 -0.00907 0.00060 528.42391 -724.54589 556.07818 0.12392 0.00000 0.00000 0.00000 1 + H -0.90879 -0.46586 -0.26117 -0.00493 -0.00724 0.00318 1174.04835 64.26836 1192.62938 -0.02782 0.00000 0.00000 0.00000 1 + H 0.14670 0.74095 -0.76450 0.01185 0.01342 -0.00869 2190.28990 1711.02084 -861.09672 -0.01974 0.00000 0.00000 0.00000 1 + H -0.11334 0.48744 0.97951 0.00457 0.00119 0.00339 -1653.24195 -898.20892 -257.74304 -0.03745 0.00000 0.00000 0.00000 1 + H 0.81171 -0.74849 0.00601 0.00492 0.00168 0.00148 -1979.06032 653.28998 -1042.46444 -0.03892 0.00000 0.00000 0.00000 1 +5 +time= 33.000 (fs) Energy= -8.21291 (Hartree) Temperature= 337.420 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03574 0.00174 0.01778 -0.02217 0.02018 -0.01656 335.50744 -967.23460 645.96455 0.12222 0.00000 0.00000 0.00000 1 + H -0.90070 -0.47081 -0.24677 -0.00937 -0.00804 -0.00107 808.56821 -494.94603 1439.21875 -0.02215 0.00000 0.00000 0.00000 1 + H 0.17325 0.76271 -0.77656 0.00627 -0.00352 0.00818 2655.64302 2176.00145 -1206.55799 -0.04714 0.00000 0.00000 0.00000 1 + H -0.12894 0.47699 0.97946 0.00670 0.00207 0.00599 -1559.67083 -1045.05329 -5.46461 -0.03458 0.00000 0.00000 0.00000 1 + H 0.79302 -0.74313 -0.00286 0.01849 -0.01067 0.00338 -1869.55196 535.75974 -886.85605 -0.01834 0.00000 0.00000 0.00000 1 +5 +time= 34.000 (fs) Energy= -8.21098 (Hartree) Temperature= 255.025 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03644 -0.00662 0.02285 -0.02557 0.03995 -0.02721 70.31928 -836.58632 507.48366 0.12167 0.00000 0.00000 0.00000 1 + H -0.89895 -0.47924 -0.23358 -0.01086 -0.00728 -0.00445 175.52512 -842.96742 1319.96327 -0.01917 0.00000 0.00000 0.00000 1 + H 0.20125 0.78331 -0.78535 0.00067 -0.01618 0.01989 2799.87409 2059.36990 -878.37598 -0.06587 0.00000 0.00000 0.00000 1 + H -0.14302 0.46803 0.98164 0.00868 0.00212 0.00686 -1408.35265 -896.41109 218.32999 -0.03256 0.00000 0.00000 0.00000 1 + H 0.78164 -0.74252 -0.01080 0.02698 -0.01857 0.00483 -1137.93205 61.61728 -794.41791 -0.00407 0.00000 0.00000 0.00000 1 +5 +time= 35.000 (fs) Energy= -8.21000 (Hartree) Temperature= 139.082 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03393 -0.01064 0.02484 -0.02289 0.04366 -0.03110 -251.07518 -401.95090 198.67450 0.12828 0.00000 0.00000 0.00000 1 + H -0.90469 -0.48857 -0.22449 -0.00860 -0.00484 -0.00641 -574.34869 -933.34230 908.03126 -0.01968 0.00000 0.00000 0.00000 1 + H 0.22753 0.79871 -0.78632 -0.00412 -0.02298 0.02525 2627.64406 1540.23634 -97.50830 -0.07355 0.00000 0.00000 0.00000 1 + H -0.15502 0.46279 0.98524 0.01034 0.00125 0.00594 -1199.95011 -523.35339 360.14927 -0.03124 0.00000 0.00000 0.00000 1 + H 0.78138 -0.74834 -0.01836 0.02516 -0.01702 0.00625 -26.21470 -582.18918 -756.18939 -0.00380 0.00000 0.00000 0.00000 1 +5 +time= 36.000 (fs) Energy= -8.21075 (Hartree) Temperature= 134.827 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02828 -0.00908 0.02291 -0.01475 0.03285 -0.02929 -565.82804 155.66357 -193.09969 0.14160 0.00000 0.00000 0.00000 1 + H -0.91688 -0.49655 -0.22118 -0.00337 -0.00117 -0.00702 -1218.77534 -797.82267 331.94062 -0.02328 0.00000 0.00000 0.00000 1 + H 0.24969 0.80661 -0.77748 -0.00756 -0.02411 0.02478 2216.14572 790.38438 884.26172 -0.07150 0.00000 0.00000 0.00000 1 + H -0.16414 0.46193 0.98916 0.01144 -0.00032 0.00370 -912.44025 -86.11031 391.31260 -0.03056 0.00000 0.00000 0.00000 1 + H 0.79134 -0.75880 -0.02550 0.01414 -0.00722 0.00779 996.54448 -1046.17427 -713.57740 -0.01625 0.00000 0.00000 0.00000 1 +5 +time= 37.000 (fs) Energy= -8.21203 (Hartree) Temperature= 240.942 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02028 -0.00270 0.01703 -0.00570 0.01407 -0.02197 -799.24734 638.57636 -588.39688 0.15457 0.00000 0.00000 0.00000 1 + H -0.93247 -0.50168 -0.22403 0.00296 0.00287 -0.00671 -1558.87667 -512.69698 -285.89634 -0.02901 0.00000 0.00000 0.00000 1 + H 0.26652 0.80611 -0.75911 -0.00912 -0.01960 0.01880 1682.52580 -49.76950 1836.99430 -0.06113 0.00000 0.00000 0.00000 1 + H -0.16935 0.46437 0.99218 0.01177 -0.00219 0.00082 -520.94830 243.78892 302.33602 -0.03100 0.00000 0.00000 0.00000 1 + H 0.80663 -0.76941 -0.03155 0.00009 0.00486 0.00901 1528.73096 -1060.48251 -604.81308 -0.03344 0.00000 0.00000 0.00000 1 +5 +time= 38.000 (fs) Energy= -8.21261 (Hartree) Temperature= 356.280 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01110 0.00642 0.00789 0.00030 -0.00755 -0.00890 -918.52939 911.72968 -913.65789 0.16016 0.00000 0.00000 0.00000 1 + H -0.94758 -0.50328 -0.23253 0.00836 0.00639 -0.00601 -1511.65571 -160.61073 -849.48446 -0.03572 0.00000 0.00000 0.00000 1 + H 0.27798 0.79807 -0.73371 -0.00817 -0.00916 0.00735 1146.71156 -804.35743 2540.05630 -0.04299 0.00000 0.00000 0.00000 1 + H -0.16970 0.46786 0.99331 0.01119 -0.00391 -0.00191 -34.72266 348.85806 112.50205 -0.03298 0.00000 0.00000 0.00000 1 + H 0.82110 -0.77553 -0.03549 -0.01165 0.01420 0.00941 1446.75561 -612.73236 -394.31362 -0.04847 0.00000 0.00000 0.00000 1 +5 +time= 39.000 (fs) Energy= -8.21204 (Hartree) Temperature= 392.371 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00164 0.01555 -0.00305 0.00229 -0.02898 0.00864 -945.35811 913.52672 -1093.65318 0.15547 0.00000 0.00000 0.00000 1 + H -0.95888 -0.50145 -0.24541 0.01138 0.00866 -0.00534 -1129.99299 183.61778 -1288.45776 -0.04193 0.00000 0.00000 0.00000 1 + H 0.28522 0.78578 -0.70597 -0.00447 0.00642 -0.00837 723.45213 -1229.31839 2773.54907 -0.01903 0.00000 0.00000 0.00000 1 + H -0.16478 0.46973 0.99210 0.00963 -0.00502 -0.00380 492.26642 187.08798 -120.25847 -0.03609 0.00000 0.00000 0.00000 1 + H 0.82963 -0.77438 -0.03620 -0.01879 0.01888 0.00884 853.00740 115.20073 -70.80427 -0.05842 0.00000 0.00000 0.00000 1 +5 +time= 40.000 (fs) Energy= -8.21089 (Hartree) Temperature= 327.074 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00763 0.02187 -0.01368 0.00200 -0.04528 0.02559 -927.83965 631.64868 -1063.05532 0.14361 0.00000 0.00000 0.00000 1 + H -0.96450 -0.49698 -0.26099 0.01122 0.00921 -0.00494 -561.61902 446.44384 -1557.40077 -0.04579 0.00000 0.00000 0.00000 1 + H 0.29039 0.77496 -0.68227 0.00057 0.02247 -0.02367 517.20638 -1082.00204 2370.34404 0.00338 0.00000 0.00000 0.00000 1 + H -0.15497 0.46748 0.98902 0.00713 -0.00519 -0.00435 980.28531 -224.79130 -308.81933 -0.03898 0.00000 0.00000 0.00000 1 + H 0.82903 -0.76556 -0.03256 -0.02088 0.01871 0.00739 -59.40269 881.98571 364.00265 -0.06222 0.00000 0.00000 0.00000 1 +5 +time= 41.000 (fs) Energy= -8.21090 (Hartree) Temperature= 239.861 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01667 0.02298 -0.02174 0.00315 -0.04768 0.03376 -903.70153 110.50107 -806.10562 0.13270 0.00000 0.00000 0.00000 1 + H -0.96441 -0.49131 -0.27751 0.00763 0.00784 -0.00494 8.40363 567.24042 -1652.20345 -0.04564 0.00000 0.00000 0.00000 1 + H 0.29605 0.77183 -0.66860 0.00330 0.03011 -0.03061 566.38267 -312.88769 1366.65938 0.01176 0.00000 0.00000 0.00000 1 + H -0.14143 0.45931 0.98532 0.00384 -0.00425 -0.00338 1354.63171 -817.06905 -369.94080 -0.04007 0.00000 0.00000 0.00000 1 + H 0.81832 -0.75083 -0.02371 -0.01787 0.01386 0.00527 -1070.69826 1472.76763 884.70163 -0.05875 0.00000 0.00000 0.00000 1 +5 +time= 42.000 (fs) Energy= -8.21263 (Hartree) Temperature= 256.217 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02538 0.01790 -0.02575 0.00769 -0.03103 0.02893 -870.88500 -507.09169 -400.86435 0.12769 0.00000 0.00000 0.00000 1 + H -0.96034 -0.48594 -0.29386 0.00123 0.00479 -0.00533 407.71889 536.69870 -1634.59215 -0.04119 0.00000 0.00000 0.00000 1 + H 0.30359 0.77934 -0.66731 0.00087 0.02379 -0.02505 753.95571 751.50521 129.65983 -0.00062 0.00000 0.00000 0.00000 1 + H -0.12571 0.44482 0.98261 -0.00001 -0.00226 -0.00113 1571.95355 -1449.34433 -270.49834 -0.03875 0.00000 0.00000 0.00000 1 + H 0.79899 -0.73341 -0.00955 -0.00970 0.00459 0.00269 -1933.58280 1742.72025 1415.53445 -0.04713 0.00000 0.00000 0.00000 1 +5 +time= 43.000 (fs) Energy= -8.21380 (Hartree) Temperature= 356.819 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03331 0.00797 -0.02574 0.01264 -0.00175 0.01589 -793.47135 -993.63480 0.93838 0.12490 0.00000 0.00000 0.00000 1 + H -0.95516 -0.48174 -0.31007 -0.00618 0.00104 -0.00579 517.99311 420.37936 -1621.17954 -0.03446 0.00000 0.00000 0.00000 1 + H 0.31207 0.79508 -0.67554 -0.00505 0.00820 -0.01167 848.07631 1573.11600 -823.01270 -0.02620 0.00000 0.00000 0.00000 1 + H -0.10945 0.42560 0.98217 -0.00410 0.00044 0.00170 1625.69487 -1921.46323 -44.58836 -0.03564 0.00000 0.00000 0.00000 1 + H 0.77527 -0.71720 0.00881 0.00276 -0.00801 -0.00005 -2371.43957 1620.78482 1836.05026 -0.02860 0.00000 0.00000 0.00000 1 +5 +time= 44.000 (fs) Energy= -8.21258 (Hartree) Temperature= 377.813 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03984 -0.00356 -0.02304 0.01450 0.02712 0.00236 -652.31737 -1152.82974 269.42282 0.12093 0.00000 0.00000 0.00000 1 + H -0.95209 -0.47848 -0.32718 -0.01167 -0.00193 -0.00562 306.57967 325.90385 -1710.92322 -0.02905 0.00000 0.00000 0.00000 1 + H 0.31901 0.81344 -0.68754 -0.01061 -0.00779 0.00190 693.51816 1836.27648 -1200.06095 -0.05114 0.00000 0.00000 0.00000 1 + H -0.09424 0.40506 0.98458 -0.00804 0.00322 0.00413 1520.97104 -2054.72843 241.27206 -0.03195 0.00000 0.00000 0.00000 1 + H 0.75374 -0.70636 0.02923 0.01590 -0.02058 -0.00267 -2153.38021 1084.41173 2042.35588 -0.00879 0.00000 0.00000 0.00000 1 +5 +time= 45.000 (fs) Energy= -8.21036 (Hartree) Temperature= 263.408 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04456 -0.01286 -0.01942 0.01462 0.04423 -0.00751 -472.08529 -929.94323 362.56569 0.12021 0.00000 0.00000 0.00000 1 + H -0.95355 -0.47502 -0.34631 -0.01264 -0.00290 -0.00397 -145.80017 346.56272 -1912.98401 -0.02775 0.00000 0.00000 0.00000 1 + H 0.32196 0.82917 -0.69783 -0.01361 -0.01904 0.01155 294.91296 1573.33072 -1029.51282 -0.06693 0.00000 0.00000 0.00000 1 + H -0.08172 0.38716 0.98985 -0.01140 0.00534 0.00520 1252.02097 -1789.09727 527.52846 -0.02859 0.00000 0.00000 0.00000 1 + H 0.74119 -0.70448 0.04923 0.02315 -0.02750 -0.00518 -1255.59112 187.76283 1999.67052 0.00305 0.00000 0.00000 0.00000 1 +5 +time= 46.000 (fs) Energy= -8.20954 (Hartree) Temperature= 138.839 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04738 -0.01713 -0.01633 0.01655 0.04480 -0.01233 -281.82675 -427.53629 309.30787 0.12821 0.00000 0.00000 0.00000 1 + H -0.95994 -0.46975 -0.36771 -0.00866 -0.00180 -0.00055 -639.58960 526.27031 -2140.66614 -0.03071 0.00000 0.00000 0.00000 1 + H 0.31951 0.83879 -0.70272 -0.01375 -0.02433 0.01642 -244.71829 961.62482 -488.37614 -0.07189 0.00000 0.00000 0.00000 1 + H -0.07347 0.37506 0.99747 -0.01379 0.00621 0.00431 825.13337 -1210.79948 761.78180 -0.02623 0.00000 0.00000 0.00000 1 + H 0.74131 -0.71294 0.06650 0.01975 -0.02473 -0.00780 11.97729 -846.26037 1727.60961 0.00062 0.00000 0.00000 0.00000 1 +5 +time= 47.000 (fs) Energy= -8.21038 (Hartree) Temperature= 120.215 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04811 -0.01554 -0.01463 0.02017 0.03191 -0.01183 -73.60360 159.06481 169.45832 0.14258 0.00000 0.00000 0.00000 1 + H -0.96924 -0.46134 -0.39038 -0.00168 0.00038 0.00405 -929.36198 840.99116 -2266.77288 -0.03610 0.00000 0.00000 0.00000 1 + H 0.31167 0.84045 -0.70042 -0.01130 -0.02373 0.01666 -783.89982 166.67641 229.30100 -0.06724 0.00000 0.00000 0.00000 1 + H -0.07059 0.36998 1.00634 -0.01499 0.00568 0.00155 288.20849 -507.97513 887.18860 -0.02563 0.00000 0.00000 0.00000 1 + H 0.75257 -0.72962 0.07909 0.00788 -0.01407 -0.01037 1126.03273 -1668.20244 1259.15901 -0.01362 0.00000 0.00000 0.00000 1 +5 +time= 48.000 (fs) Energy= -8.21142 (Hartree) Temperature= 186.586 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04636 -0.00915 -0.01451 0.02186 0.01196 -0.00625 175.72494 638.94353 11.60717 0.15522 0.00000 0.00000 0.00000 1 + H -0.97775 -0.44926 -0.41225 0.00541 0.00235 0.00862 -850.85524 1208.83735 -2187.02184 -0.04186 0.00000 0.00000 0.00000 1 + H 0.29987 0.83388 -0.69100 -0.00645 -0.01719 0.01222 -1179.63550 -657.91682 942.24879 -0.05420 0.00000 0.00000 0.00000 1 + H -0.07344 0.37113 1.01491 -0.01497 0.00411 -0.00232 -284.79123 115.47716 857.17471 -0.02734 0.00000 0.00000 0.00000 1 + H 0.76942 -0.74986 0.08552 -0.00581 -0.00109 -0.01220 1685.09740 -2024.02717 642.93762 -0.03182 0.00000 0.00000 0.00000 1 +5 +time= 49.000 (fs) Energy= -8.21156 (Hartree) Temperature= 251.135 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04178 -0.00026 -0.01548 0.01921 -0.01033 0.00384 457.32809 889.72794 -96.32133 0.15942 0.00000 0.00000 0.00000 1 + H -0.98172 -0.43398 -0.43079 0.01039 0.00323 0.01204 -397.67253 1527.24631 -1854.42830 -0.04657 0.00000 0.00000 0.00000 1 + H 0.28674 0.82075 -0.67633 0.00060 -0.00475 0.00311 -1313.30387 -1312.09696 1466.89702 -0.03387 0.00000 0.00000 0.00000 1 + H -0.08178 0.37629 1.02155 -0.01384 0.00214 -0.00612 -834.72131 515.89863 663.97992 -0.03120 0.00000 0.00000 0.00000 1 + H 0.78537 -0.76876 0.08513 -0.01633 0.00976 -0.01277 1595.73685 -1889.87416 -38.84124 -0.04778 0.00000 0.00000 0.00000 1 +5 +time= 50.000 (fs) Energy= -8.21074 (Hartree) Temperature= 256.096 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03453 0.00832 -0.01640 0.01278 -0.03139 0.01643 724.98879 858.19104 -92.02656 0.15378 0.00000 0.00000 0.00000 1 + H -0.97874 -0.41698 -0.44360 0.01212 0.00273 0.01357 298.83656 1700.43012 -1281.06705 -0.04907 0.00000 0.00000 0.00000 1 + H 0.27570 0.80530 -0.66018 0.00879 0.01165 -0.00914 -1103.88505 -1545.63040 1615.04799 -0.00981 0.00000 0.00000 0.00000 1 + H -0.09514 0.38259 1.02508 -0.01179 0.00039 -0.00876 -1335.85384 630.34908 352.97530 -0.03610 0.00000 0.00000 0.00000 1 + H 0.79520 -0.78286 0.07832 -0.02187 0.01660 -0.01200 982.93344 -1410.17358 -681.03449 -0.05880 0.00000 0.00000 0.00000 1 +5 +time= 51.000 (fs) Energy= -8.21013 (Hartree) Temperature= 214.350 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02527 0.01376 -0.01573 0.00560 -0.04489 0.02623 926.17876 543.06250 67.24109 0.14323 0.00000 0.00000 0.00000 1 + H -0.96831 -0.40044 -0.44887 0.01031 0.00094 0.01289 1042.98598 1654.30802 -526.69316 -0.04813 0.00000 0.00000 0.00000 1 + H 0.27039 0.79363 -0.64756 0.01540 0.02577 -0.01953 -530.90820 -1166.78411 1262.13448 0.00879 0.00000 0.00000 0.00000 1 + H -0.11294 0.38723 1.02521 -0.00905 -0.00072 -0.00947 -1779.29678 463.56663 12.84689 -0.04026 0.00000 0.00000 0.00000 1 + H 0.79573 -0.79073 0.06647 -0.02221 0.01883 -0.01002 53.08675 -786.39628 -1185.64352 -0.06363 0.00000 0.00000 0.00000 1 +5 +time= 52.000 (fs) Energy= -8.21131 (Hartree) Temperature= 221.194 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01490 0.01390 -0.01203 0.00077 -0.04240 0.02639 1037.00062 14.13685 369.35401 0.13536 0.00000 0.00000 0.00000 1 + H -0.95191 -0.38680 -0.44588 0.00527 -0.00179 0.00997 1639.67868 1363.57471 298.96243 -0.04297 0.00000 0.00000 0.00000 1 + H 0.27348 0.79118 -0.64259 0.01719 0.02918 -0.02129 308.99034 -245.51502 496.69289 0.01067 0.00000 0.00000 0.00000 1 + H -0.13445 0.38808 1.02259 -0.00588 -0.00104 -0.00795 -2151.79261 85.23427 -262.19733 -0.04221 0.00000 0.00000 0.00000 1 + H 0.78613 -0.79278 0.05153 -0.01731 0.01602 -0.00706 -959.89925 -205.65210 -1493.82798 -0.06085 0.00000 0.00000 0.00000 1 +5 +time= 53.000 (fs) Energy= -8.21376 (Hartree) Temperature= 350.238 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00416 0.00833 -0.00484 -0.00188 -0.02189 0.01553 1074.01251 -556.96776 718.81991 0.13186 0.00000 0.00000 0.00000 1 + H -0.93255 -0.37793 -0.43558 -0.00199 -0.00483 0.00522 1936.07985 886.64169 1030.02227 -0.03436 0.00000 0.00000 0.00000 1 + H 0.28536 0.79916 -0.64573 0.01352 0.01966 -0.01277 1187.23965 798.45320 -313.85916 -0.00648 0.00000 0.00000 0.00000 1 + H -0.15869 0.38447 1.01841 -0.00250 -0.00070 -0.00452 -2424.10415 -360.91402 -418.08935 -0.04172 0.00000 0.00000 0.00000 1 + H 0.76823 -0.79090 0.03541 -0.00713 0.00776 -0.00344 -1790.31346 188.64374 -1611.63355 -0.04929 0.00000 0.00000 0.00000 1 +5 +time= 54.000 (fs) Energy= -8.21466 (Hartree) Temperature= 500.420 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00650 -0.00109 0.00492 -0.00566 0.00854 -0.00027 1066.35312 -941.69512 976.56167 0.12752 0.00000 0.00000 0.00000 1 + H -0.91413 -0.37432 -0.42076 -0.00941 -0.00729 -0.00033 1842.03156 361.08700 1482.32882 -0.02493 0.00000 0.00000 0.00000 1 + H 0.30391 0.81397 -0.65329 0.00706 0.00388 0.00044 1855.04724 1481.38872 -755.90265 -0.03262 0.00000 0.00000 0.00000 1 + H -0.18434 0.37759 1.01387 0.00094 -0.00004 -0.00008 -2564.62077 -688.48637 -453.68773 -0.03972 0.00000 0.00000 0.00000 1 + H 0.74667 -0.78808 0.01942 0.00707 -0.00505 0.00021 -2156.40168 281.26233 -1599.40641 -0.03025 0.00000 0.00000 0.00000 1 +5 +time= 55.000 (fs) Energy= -8.21286 (Hartree) Temperature= 498.172 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01664 -0.01080 0.01541 -0.01189 0.03642 -0.01428 1013.67567 -971.21053 1049.13024 0.12094 0.00000 0.00000 0.00000 1 + H -0.90061 -0.37490 -0.40534 -0.01418 -0.00825 -0.00511 1352.09217 -57.86858 1542.36948 -0.01805 0.00000 0.00000 0.00000 1 + H 0.32568 0.83016 -0.65998 0.00078 -0.01037 0.01193 2177.46960 1618.81953 -668.46865 -0.05536 0.00000 0.00000 0.00000 1 + H -0.20998 0.37004 1.00997 0.00436 0.00045 0.00420 -2564.10686 -754.67035 -390.18737 -0.03713 0.00000 0.00000 0.00000 1 + H 0.72815 -0.78836 0.00415 0.02089 -0.01818 0.00323 -1851.57173 -27.40337 -1526.91967 -0.01039 0.00000 0.00000 0.00000 1 +5 +time= 56.000 (fs) Energy= -8.21046 (Hartree) Temperature= 341.655 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02553 -0.01701 0.02470 -0.01710 0.05053 -0.02404 889.37627 -621.05121 928.72685 0.11886 0.00000 0.00000 0.00000 1 + H -0.89482 -0.37753 -0.39302 -0.01407 -0.00721 -0.00774 579.18328 -262.33347 1231.24480 -0.01585 0.00000 0.00000 0.00000 1 + H 0.34715 0.84333 -0.66146 -0.00383 -0.01945 0.01891 2146.50021 1317.09910 -148.31780 -0.06837 0.00000 0.00000 0.00000 1 + H -0.23437 0.36471 1.00747 0.00764 0.00039 0.00720 -2439.11730 -532.93582 -250.17476 -0.03422 0.00000 0.00000 0.00000 1 + H 0.71907 -0.79557 -0.01025 0.02726 -0.02413 0.00561 -907.92774 -721.68200 -1439.67088 -0.00042 0.00000 0.00000 0.00000 1 +5 +time= 57.000 (fs) Energy= -8.20980 (Hartree) Temperature= 200.841 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03245 -0.01722 0.03130 -0.01770 0.04593 -0.02957 691.22198 -20.83603 659.70723 0.12680 0.00000 0.00000 0.00000 1 + H -0.89724 -0.37980 -0.38621 -0.00897 -0.00445 -0.00786 -242.51491 -226.97606 681.69050 -0.01824 0.00000 0.00000 0.00000 1 + H 0.36551 0.85089 -0.65535 -0.00639 -0.02273 0.02106 1836.54242 755.66127 611.31113 -0.07088 0.00000 0.00000 0.00000 1 + H -0.25640 0.36348 1.00678 0.01063 -0.00038 0.00829 -2202.94244 -123.71087 -68.99571 -0.03130 0.00000 0.00000 0.00000 1 + H 0.72210 -0.81080 -0.02367 0.02232 -0.01824 0.00800 302.84947 -1522.90372 -1341.96361 -0.00639 0.00000 0.00000 0.00000 1 +5 +time= 58.000 (fs) Energy= -8.21048 (Hartree) Temperature= 186.210 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03708 -0.01116 0.03427 -0.01552 0.02716 -0.03050 463.59524 605.95704 297.51675 0.14077 0.00000 0.00000 0.00000 1 + H -0.90567 -0.37992 -0.38566 -0.00099 -0.00082 -0.00620 -842.53378 -12.03825 54.90960 -0.02370 0.00000 0.00000 0.00000 1 + H 0.37924 0.85162 -0.64123 -0.00672 -0.02030 0.01861 1372.95231 73.07531 1411.34910 -0.06414 0.00000 0.00000 0.00000 1 + H -0.27485 0.36640 1.00776 0.01321 -0.00179 0.00743 -1844.60854 292.06037 97.78486 -0.02948 0.00000 0.00000 0.00000 1 + H 0.73459 -0.83074 -0.03562 0.00990 -0.00417 0.01058 1249.17019 -1994.04263 -1195.30561 -0.02345 0.00000 0.00000 0.00000 1 +5 +time= 59.000 (fs) Energy= -8.21083 (Hartree) Temperature= 242.781 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03959 -0.00064 0.03328 -0.01469 0.00240 -0.02564 251.23119 1052.17852 -99.38767 0.15183 0.00000 0.00000 0.00000 1 + H -0.91611 -0.37714 -0.39088 0.00701 0.00267 -0.00393 -1044.45594 277.34717 -522.02762 -0.03049 0.00000 0.00000 0.00000 1 + H 0.38823 0.84564 -0.62058 -0.00448 -0.01209 0.01162 898.82218 -598.25926 2065.02600 -0.04934 0.00000 0.00000 0.00000 1 + H -0.28835 0.37175 1.00969 0.01518 -0.00349 0.00512 -1350.50031 535.37648 193.77370 -0.02998 0.00000 0.00000 0.00000 1 + H 0.75054 -0.84953 -0.04512 -0.00308 0.01051 0.01273 1594.29916 -1878.72343 -950.09620 -0.04203 0.00000 0.00000 0.00000 1 +5 +time= 60.000 (fs) Energy= -8.21011 (Hartree) Temperature= 268.854 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.04014 0.01137 0.02868 -0.01716 -0.02281 -0.01478 54.87785 1200.96470 -460.20504 0.15428 0.00000 0.00000 0.00000 1 + H -0.92451 -0.37170 -0.40059 0.01281 0.00534 -0.00198 -839.65015 544.23975 -971.35817 -0.03706 0.00000 0.00000 0.00000 1 + H 0.39369 0.83500 -0.59663 0.00042 0.00149 0.00063 545.91568 -1063.72753 2395.05233 -0.02812 0.00000 0.00000 0.00000 1 + H -0.29579 0.37675 1.01163 0.01626 -0.00502 0.00221 -743.96450 499.54743 193.94086 -0.03290 0.00000 0.00000 0.00000 1 + H 0.76367 -0.86188 -0.05092 -0.01240 0.02093 0.01379 1313.76440 -1235.16309 -579.79724 -0.05620 0.00000 0.00000 0.00000 1 +5 +time= 61.000 (fs) Energy= -8.20892 (Hartree) Temperature= 224.390 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03854 0.02157 0.02161 -0.02140 -0.04396 -0.00075 -160.11776 1019.79999 -706.49177 0.14852 0.00000 0.00000 0.00000 1 + H -0.92806 -0.36451 -0.41315 0.01519 0.00677 -0.00096 -355.16369 718.71018 -1255.55157 -0.04182 0.00000 0.00000 0.00000 1 + H 0.39794 0.82413 -0.57407 0.00686 0.01731 -0.01168 425.63404 -1086.98143 2256.00530 -0.00557 0.00000 0.00000 0.00000 1 + H -0.29668 0.37837 1.01286 0.01620 -0.00592 -0.00034 -88.42397 162.50605 122.42180 -0.03694 0.00000 0.00000 0.00000 1 + H 0.76932 -0.86488 -0.05176 -0.01691 0.02564 0.01357 564.67582 -299.97747 -83.70358 -0.06418 0.00000 0.00000 0.00000 1 +5 +time= 62.000 (fs) Energy= -8.20889 (Hartree) Temperature= 162.306 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03430 0.02697 0.01378 -0.02345 -0.05363 0.01032 -424.18037 540.36084 -783.07996 0.14056 0.00000 0.00000 0.00000 1 + H -0.92587 -0.35696 -0.42692 0.01366 0.00674 -0.00114 218.70919 755.41623 -1377.66653 -0.04312 0.00000 0.00000 0.00000 1 + H 0.40387 0.81874 -0.55785 0.01156 0.02805 -0.01967 592.29815 -538.68115 1622.16763 0.00796 0.00000 0.00000 0.00000 1 + H -0.29131 0.37407 1.01324 0.01478 -0.00588 -0.00179 536.51751 -429.74846 37.77412 -0.04016 0.00000 0.00000 0.00000 1 + H 0.76491 -0.85825 -0.04658 -0.01663 0.02456 0.01217 -441.08198 663.10448 517.06614 -0.06524 0.00000 0.00000 0.00000 1 +5 +time= 63.000 (fs) Energy= -8.21116 (Hartree) Temperature= 200.488 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02703 0.02576 0.00677 -0.01960 -0.04473 0.01310 -726.68189 -121.04536 -700.60450 0.13621 0.00000 0.00000 0.00000 1 + H -0.91896 -0.35044 -0.44088 0.00826 0.00521 -0.00262 691.48519 651.42637 -1396.23173 -0.03993 0.00000 0.00000 0.00000 1 + H 0.41350 0.82277 -0.55081 0.01083 0.02656 -0.01851 963.55328 402.66932 704.29510 0.00319 0.00000 0.00000 0.00000 1 + H -0.28065 0.36245 1.01318 0.01198 -0.00480 -0.00179 1066.47654 -1162.78093 -5.53113 -0.04126 0.00000 0.00000 0.00000 1 + H 0.75025 -0.84387 -0.03494 -0.01152 0.01767 0.00977 -1466.35006 1438.12485 1164.89453 -0.05820 0.00000 0.00000 0.00000 1 +5 +time= 64.000 (fs) Energy= -8.21407 (Hartree) Temperature= 371.227 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01697 0.01823 0.00134 -0.01092 -0.01879 0.00859 -1006.78507 -752.63963 -543.63770 0.13359 0.00000 0.00000 0.00000 1 + H -0.90988 -0.34577 -0.45514 -0.00005 0.00248 -0.00513 907.97805 467.21379 -1425.84674 -0.03302 0.00000 0.00000 0.00000 1 + H 0.42659 0.83548 -0.55180 0.00465 0.01380 -0.00966 1308.77576 1270.93298 -98.83160 -0.01786 0.00000 0.00000 0.00000 1 + H -0.26596 0.34394 1.01331 0.00795 -0.00276 -0.00052 1468.88540 -1850.43749 12.80645 -0.04022 0.00000 0.00000 0.00000 1 + H 0.72788 -0.82514 -0.01734 -0.00164 0.00522 0.00665 -2237.06932 1873.01966 1759.95409 -0.04249 0.00000 0.00000 0.00000 1 +5 +time= 65.000 (fs) Energy= -8.21473 (Hartree) Temperature= 523.723 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00501 0.00701 -0.00279 -0.00212 0.01373 0.00212 -1195.50915 -1122.11434 -412.39773 0.12742 0.00000 0.00000 0.00000 1 + H -0.90216 -0.34272 -0.47101 -0.00890 -0.00062 -0.00775 771.85719 304.72934 -1587.14395 -0.02529 0.00000 0.00000 0.00000 1 + H 0.44066 0.85219 -0.55657 -0.00335 -0.00239 0.00096 1406.84999 1671.23945 -476.96600 -0.04339 0.00000 0.00000 0.00000 1 + H -0.24865 0.32111 1.01417 0.00306 -0.00007 0.00139 1730.88610 -2283.49038 86.08560 -0.03783 0.00000 0.00000 0.00000 1 + H 0.70320 -0.80661 0.00463 0.01131 -0.01063 0.00326 -2467.98946 1852.97374 2196.51812 -0.02091 0.00000 0.00000 0.00000 1 +5 +time= 66.000 (fs) Energy= -8.21292 (Hartree) Temperature= 509.098 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00768 -0.00392 -0.00636 0.00444 0.03958 -0.00309 -1269.18006 -1093.57659 -356.97341 0.12000 0.00000 0.00000 0.00000 1 + H -0.89939 -0.34020 -0.49030 -0.01480 -0.00290 -0.00887 277.18692 252.51126 -1928.66259 -0.02065 0.00000 0.00000 0.00000 1 + H 0.45255 0.86757 -0.56040 -0.00979 -0.01539 0.00895 1189.25473 1538.29981 -383.10406 -0.06273 0.00000 0.00000 0.00000 1 + H -0.23034 0.29789 1.01621 -0.00215 0.00277 0.00304 1831.31361 -2321.15385 203.94926 -0.03462 0.00000 0.00000 0.00000 1 + H 0.68339 -0.79347 0.02880 0.02230 -0.02405 -0.00005 -1980.79774 1314.43400 2416.80462 -0.00199 0.00000 0.00000 0.00000 1 +5 +time= 67.000 (fs) Energy= -8.21120 (Hartree) Temperature= 381.484 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02014 -0.01085 -0.01011 0.01085 0.04882 -0.00610 -1246.09634 -693.08670 -375.76207 0.12021 0.00000 0.00000 0.00000 1 + H -0.90380 -0.33668 -0.51410 -0.01500 -0.00349 -0.00697 -441.30989 351.89092 -2379.52977 -0.02160 0.00000 0.00000 0.00000 1 + H 0.45977 0.87785 -0.55987 -0.01331 -0.02270 0.01302 722.30866 1027.45849 52.77857 -0.07162 0.00000 0.00000 0.00000 1 + H -0.21290 0.27836 1.01972 -0.00707 0.00511 0.00353 1743.91163 -1953.87512 350.95182 -0.03092 0.00000 0.00000 0.00000 1 + H 0.67460 -0.78971 0.05301 0.02455 -0.02769 -0.00348 -878.91987 375.17401 2421.19964 0.00394 0.00000 0.00000 0.00000 1 +5 +time= 68.000 (fs) Energy= -8.21112 (Hartree) Temperature= 300.910 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03152 -0.01179 -0.01456 0.01842 0.03997 -0.00607 -1137.51151 -93.57259 -444.35031 0.13137 0.00000 0.00000 0.00000 1 + H -0.91494 -0.33087 -0.54185 -0.00957 -0.00243 -0.00188 -1114.23666 581.27209 -2775.56510 -0.02771 0.00000 0.00000 0.00000 1 + H 0.46115 0.88097 -0.55333 -0.01374 -0.02406 0.01326 137.89583 312.07712 653.67080 -0.07017 0.00000 0.00000 0.00000 1 + H -0.19818 0.26525 1.02457 -0.01112 0.00642 0.00224 1472.04048 -1310.74495 485.14744 -0.02771 0.00000 0.00000 0.00000 1 + H 0.67857 -0.79561 0.07520 0.01611 -0.01982 -0.00751 397.33695 -589.50958 2218.66513 -0.00578 0.00000 0.00000 0.00000 1 +5 +time= 69.000 (fs) Energy= -8.21152 (Hartree) Temperature= 306.858 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04086 -0.00705 -0.01982 0.02420 0.01994 -0.00222 -933.87820 473.59466 -526.67028 0.14650 0.00000 0.00000 0.00000 1 + H -0.92954 -0.32221 -0.57121 -0.00130 -0.00057 0.00488 -1459.80385 865.37807 -2936.16737 -0.03649 0.00000 0.00000 0.00000 1 + H 0.45708 0.87625 -0.54078 -0.01100 -0.01953 0.00995 -407.76810 -472.26477 1255.43034 -0.05972 0.00000 0.00000 0.00000 1 + H -0.18756 0.25926 1.02999 -0.01403 0.00652 -0.00075 1061.28606 -598.74105 542.24410 -0.02647 0.00000 0.00000 0.00000 1 + H 0.69182 -0.80730 0.09322 0.00223 -0.00627 -0.01175 1325.26787 -1168.74709 1802.16021 -0.02381 0.00000 0.00000 0.00000 1 +5 +time= 70.000 (fs) Energy= -8.21087 (Hartree) Temperature= 312.283 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04731 0.00124 -0.02558 0.02495 -0.00386 0.00540 -644.99534 829.48081 -575.99975 0.15616 0.00000 0.00000 0.00000 1 + H -0.94292 -0.31110 -0.59868 0.00651 0.00113 0.01117 -1338.46156 1111.36327 -2747.06171 -0.04531 0.00000 0.00000 0.00000 1 + H 0.44947 0.86457 -0.52365 -0.00496 -0.00915 0.00328 -760.51997 -1167.84150 1713.18081 -0.04164 0.00000 0.00000 0.00000 1 + H -0.18191 0.25917 1.03468 -0.01576 0.00569 -0.00458 565.69551 -9.42140 468.83494 -0.02792 0.00000 0.00000 0.00000 1 + H 0.70816 -0.81942 0.10513 -0.01060 0.00622 -0.01515 1633.12094 -1212.80419 1191.61116 -0.04129 0.00000 0.00000 0.00000 1 +5 +time= 71.000 (fs) Energy= -8.20906 (Hartree) Temperature= 248.017 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.05053 0.01014 -0.03100 0.02025 -0.02694 0.01556 -322.21384 889.90315 -542.09296 0.15598 0.00000 0.00000 0.00000 1 + H -0.95095 -0.29866 -0.62064 0.01164 0.00209 0.01538 -802.26184 1244.39761 -2195.26431 -0.05221 0.00000 0.00000 0.00000 1 + H 0.44159 0.84905 -0.50469 0.00382 0.00592 -0.00579 -787.57756 -1551.94793 1895.60598 -0.01865 0.00000 0.00000 0.00000 1 + H -0.18179 0.26260 1.03726 -0.01642 0.00444 -0.00797 11.73269 343.58314 257.97885 -0.03130 0.00000 0.00000 0.00000 1 + H 0.72154 -0.82781 0.10976 -0.01917 0.01444 -0.01696 1338.41729 -838.73562 462.50832 -0.05382 0.00000 0.00000 0.00000 1 +5 +time= 72.000 (fs) Energy= -8.20735 (Hartree) Temperature= 130.345 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.05088 0.01657 -0.03486 0.01336 -0.04421 0.02490 -35.34166 642.88195 -385.62133 0.14856 0.00000 0.00000 0.00000 1 + H -0.95123 -0.28651 -0.63418 0.01311 0.00210 0.01664 -28.33297 1214.38748 -1354.09054 -0.05561 0.00000 0.00000 0.00000 1 + H 0.43760 0.83499 -0.48758 0.01264 0.02100 -0.01442 -399.30189 -1406.00169 1711.28876 0.00224 0.00000 0.00000 0.00000 1 + H -0.18774 0.26685 1.03684 -0.01613 0.00325 -0.00986 -594.98053 425.13602 -41.67204 -0.03490 0.00000 0.00000 0.00000 1 + H 0.72756 -0.83050 0.10696 -0.02284 0.01774 -0.01702 601.88894 -269.24479 -279.75889 -0.06029 0.00000 0.00000 0.00000 1 +5 +time= 73.000 (fs) Energy= -8.20771 (Hartree) Temperature= 59.116 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04916 0.01798 -0.03588 0.00951 -0.04806 0.02886 171.79013 140.63051 -101.59679 0.14094 0.00000 0.00000 0.00000 1 + H -0.94354 -0.27648 -0.63776 0.01066 0.00116 0.01467 769.30498 1003.11641 -358.81198 -0.05420 0.00000 0.00000 0.00000 1 + H 0.44133 0.82801 -0.47569 0.01663 0.02823 -0.01823 373.03559 -697.66673 1188.49878 0.01044 0.00000 0.00000 0.00000 1 + H -0.20017 0.26952 1.03336 -0.01501 0.00240 -0.00967 -1243.23278 266.42126 -347.99182 -0.03708 0.00000 0.00000 0.00000 1 + H 0.72384 -0.82767 0.09756 -0.02165 0.01614 -0.01537 -371.45267 283.75436 -940.36391 -0.06010 0.00000 0.00000 0.00000 1 +5 +time= 74.000 (fs) Energy= -8.21055 (Hartree) Temperature= 143.638 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04601 0.01322 -0.03327 0.01132 -0.03378 0.02519 315.38577 -475.72394 260.49883 0.13702 0.00000 0.00000 0.00000 1 + H -0.92952 -0.26999 -0.63172 0.00459 -0.00053 0.00960 1401.52552 648.94778 604.19365 -0.04753 0.00000 0.00000 0.00000 1 + H 0.45431 0.83077 -0.47034 0.01277 0.02290 -0.01492 1297.84443 275.28543 535.52691 0.00013 0.00000 0.00000 0.00000 1 + H -0.21906 0.26921 1.02750 -0.01313 0.00194 -0.00744 -1888.61350 -30.51611 -586.52676 -0.03734 0.00000 0.00000 0.00000 1 + H 0.71045 -0.82102 0.08292 -0.01542 0.00939 -0.01217 -1339.93344 664.93777 -1463.21329 -0.05228 0.00000 0.00000 0.00000 1 +5 +time= 75.000 (fs) Energy= -8.21343 (Hartree) Temperature= 349.112 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04143 0.00333 -0.02716 0.01526 -0.00565 0.01649 458.09710 -989.13131 610.71501 0.13298 0.00000 0.00000 0.00000 1 + H -0.91224 -0.26743 -0.61849 -0.00386 -0.00251 0.00226 1728.58787 256.13771 1323.46596 -0.03705 0.00000 0.00000 0.00000 1 + H 0.47459 0.84114 -0.46990 0.00345 0.00896 -0.00695 2028.00672 1037.13113 43.82510 -0.02290 0.00000 0.00000 0.00000 1 + H -0.24360 0.26616 1.02035 -0.01052 0.00169 -0.00380 -2454.05925 -304.85166 -714.88796 -0.03651 0.00000 0.00000 0.00000 1 + H 0.69029 -0.81340 0.06463 -0.00419 -0.00249 -0.00779 -2015.25804 762.06339 -1829.95396 -0.03652 0.00000 0.00000 0.00000 1 +5 +time= 76.000 (fs) Energy= -8.21376 (Hartree) Temperature= 495.530 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03499 -0.00864 -0.01846 0.01561 0.02592 0.00703 643.93139 -1196.56249 870.71684 0.12493 0.00000 0.00000 0.00000 1 + H -0.89557 -0.26788 -0.60220 -0.01201 -0.00397 -0.00542 1666.13916 -44.99409 1628.55751 -0.02625 0.00000 0.00000 0.00000 1 + H 0.49787 0.85420 -0.47103 -0.00630 -0.00576 0.00135 2328.04734 1306.43276 -112.64289 -0.04695 0.00000 0.00000 0.00000 1 + H -0.27227 0.26215 1.01315 -0.00719 0.00129 0.00019 -2867.57397 -401.91459 -719.83295 -0.03580 0.00000 0.00000 0.00000 1 + H 0.66915 -0.80875 0.04425 0.00998 -0.01741 -0.00300 -2113.92401 464.43611 -2037.64323 -0.01593 0.00000 0.00000 0.00000 1 +5 +time= 77.000 (fs) Energy= -8.21216 (Hartree) Temperature= 478.044 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02647 -0.01867 -0.00835 0.01174 0.04928 -0.00109 851.59291 -1003.48409 1010.49629 0.11762 0.00000 0.00000 0.00000 1 + H -0.88337 -0.26938 -0.58746 -0.01629 -0.00411 -0.01079 1220.69318 -150.06097 1474.26287 -0.01918 0.00000 0.00000 0.00000 1 + H 0.51955 0.86540 -0.47045 -0.01327 -0.01635 0.00738 2167.99024 1120.11257 58.02442 -0.06358 0.00000 0.00000 0.00000 1 + H -0.30326 0.25965 1.00706 -0.00322 0.00039 0.00341 -3098.40675 -249.13953 -609.12189 -0.03542 0.00000 0.00000 0.00000 1 + H 0.65422 -0.81177 0.02333 0.02115 -0.02911 0.00114 -1493.52131 -301.56289 -2091.57277 0.00056 0.00000 0.00000 0.00000 1 +5 +time= 78.000 (fs) Energy= -8.21137 (Hartree) Temperature= 394.472 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01619 -0.02331 0.00202 0.00738 0.05487 -0.00797 1028.08001 -463.62199 1037.64124 0.12015 0.00000 0.00000 0.00000 1 + H -0.87791 -0.26952 -0.57771 -0.01433 -0.00266 -0.01197 545.43447 -14.13667 975.04371 -0.01806 0.00000 0.00000 0.00000 1 + H 0.53601 0.87199 -0.46596 -0.01653 -0.02139 0.01049 1646.44181 658.52601 448.97403 -0.06992 0.00000 0.00000 0.00000 1 + H -0.33475 0.26074 1.00288 0.00117 -0.00113 0.00506 -3149.73809 108.55282 -417.66428 -0.03471 0.00000 0.00000 0.00000 1 + H 0.65087 -0.82577 0.00314 0.02236 -0.02962 0.00437 -334.42104 -1399.93440 -2019.26392 0.00254 0.00000 0.00000 0.00000 1 +5 +time= 79.000 (fs) Energy= -8.21222 (Hartree) Temperature= 394.930 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00469 -0.02098 0.01171 0.00417 0.04166 -0.01384 1149.93873 233.22543 968.45506 0.13354 0.00000 0.00000 0.00000 1 + H -0.87864 -0.26627 -0.57423 -0.00692 -0.00015 -0.00922 -73.08344 325.40424 348.19468 -0.02220 0.00000 0.00000 0.00000 1 + H 0.54526 0.87276 -0.45668 -0.01604 -0.02081 0.01068 924.41516 77.44149 927.68292 -0.06632 0.00000 0.00000 0.00000 1 + H -0.36496 0.26598 1.00078 0.00570 -0.00311 0.00497 -3021.01364 524.27148 -210.80936 -0.03361 0.00000 0.00000 0.00000 1 + H 0.65941 -0.84974 -0.01540 0.01310 -0.01757 0.00737 853.63685 -2397.16144 -1853.87193 -0.01141 0.00000 0.00000 0.00000 1 +5 +time= 80.000 (fs) Energy= -8.21282 (Hartree) Temperature= 470.058 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00755 -0.01254 0.01988 -0.00090 0.01731 -0.01739 1224.70897 844.13713 816.77957 0.14859 0.00000 0.00000 0.00000 1 + H -0.88227 -0.25870 -0.57626 0.00268 0.00248 -0.00453 -362.56631 756.69844 -203.53467 -0.02905 0.00000 0.00000 0.00000 1 + H 0.54715 0.86764 -0.44307 -0.01174 -0.01459 0.00794 189.43710 -512.16802 1360.69412 -0.05399 0.00000 0.00000 0.00000 1 + H -0.39198 0.27409 1.00013 0.01005 -0.00518 0.00354 -2701.43420 810.36540 -64.83451 -0.03326 0.00000 0.00000 0.00000 1 + H 0.67497 -0.87812 -0.03137 -0.00009 -0.00001 0.01041 1555.96366 -2838.29474 -1597.11961 -0.03228 0.00000 0.00000 0.00000 1 +5 +time= 81.000 (fs) Energy= -8.21160 (Hartree) Temperature= 493.569 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01996 -0.00067 0.02595 -0.01021 -0.01012 -0.01687 1241.11761 1186.60688 606.94255 0.15594 0.00000 0.00000 0.00000 1 + H -0.88444 -0.24721 -0.58196 0.01106 0.00442 -0.00004 -217.28047 1149.13438 -569.20737 -0.03607 0.00000 0.00000 0.00000 1 + H 0.54341 0.85797 -0.42690 -0.00376 -0.00285 0.00232 -374.10795 -967.24962 1617.36286 -0.03458 0.00000 0.00000 0.00000 1 + H -0.41400 0.28234 0.99981 0.01378 -0.00690 0.00156 -2202.51370 825.35923 -31.57758 -0.03463 0.00000 0.00000 0.00000 1 + H 0.69070 -0.90396 -0.04369 -0.01092 0.01546 0.01298 1573.04966 -2584.12036 -1231.64790 -0.05067 0.00000 0.00000 0.00000 1 +5 +time= 82.000 (fs) Energy= -8.20900 (Hartree) Temperature= 391.445 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03150 0.01115 0.02979 -0.02226 -0.03523 -0.01248 1153.70301 1182.06366 384.53284 0.15320 0.00000 0.00000 0.00000 1 + H -0.88167 -0.23317 -0.58924 0.01617 0.00532 0.00293 277.49987 1404.37436 -728.14058 -0.04127 0.00000 0.00000 0.00000 1 + H 0.53730 0.84717 -0.41106 0.00657 0.01240 -0.00511 -610.83194 -1079.50393 1583.75591 -0.01196 0.00000 0.00000 0.00000 1 + H -0.42982 0.28755 0.99872 0.01642 -0.00789 -0.00000 -1581.47461 520.78850 -109.16059 -0.03727 0.00000 0.00000 0.00000 1 + H 0.70061 -0.92196 -0.05119 -0.01696 0.02535 0.01456 991.08893 -1799.43023 -750.80353 -0.06270 0.00000 0.00000 0.00000 1 +5 +time= 83.000 (fs) Energy= -8.20696 (Hartree) Temperature= 210.272 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.04069 0.01951 0.03181 -0.03227 -0.05158 -0.00736 919.21894 835.55729 201.66309 0.14519 0.00000 0.00000 0.00000 1 + H -0.87237 -0.21849 -0.59642 0.01720 0.00512 0.00381 929.90133 1467.72988 -718.13303 -0.04311 0.00000 0.00000 0.00000 1 + H 0.53295 0.84040 -0.39900 0.01551 0.02526 -0.01111 -435.37504 -677.12858 1206.33853 0.00533 0.00000 0.00000 0.00000 1 + H -0.43906 0.28684 0.99631 0.01756 -0.00788 -0.00037 -924.16541 -70.95118 -241.42582 -0.03960 0.00000 0.00000 0.00000 1 + H 0.70073 -0.92957 -0.05287 -0.01812 0.02896 0.01491 12.09104 -761.04006 -167.41612 -0.06781 0.00000 0.00000 0.00000 1 +5 +time= 84.000 (fs) Energy= -8.20754 (Hartree) Temperature= 94.101 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.04612 0.02183 0.03263 -0.03482 -0.05139 -0.00582 542.68013 232.46794 82.42701 0.13908 0.00000 0.00000 0.00000 1 + H -0.85700 -0.20514 -0.60263 0.01408 0.00394 0.00240 1536.77070 1334.70246 -621.61848 -0.04062 0.00000 0.00000 0.00000 1 + H 0.53377 0.84214 -0.39325 0.01835 0.02799 -0.01163 82.46203 174.23806 574.63663 0.00711 0.00000 0.00000 0.00000 1 + H -0.44213 0.27832 0.99281 0.01694 -0.00679 0.00085 -307.42178 -851.62260 -349.19895 -0.04010 0.00000 0.00000 0.00000 1 + H 0.68946 -0.92684 -0.04808 -0.01465 0.02613 0.01405 -1127.50635 272.65677 479.21022 -0.06548 0.00000 0.00000 0.00000 1 +5 +time= 85.000 (fs) Energy= -8.21036 (Hartree) Temperature= 156.638 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.04709 0.01738 0.03263 -0.02936 -0.03212 -0.00878 97.21146 -445.53394 -0.65548 0.13600 0.00000 0.00000 0.00000 1 + H -0.83764 -0.19444 -0.60827 0.00729 0.00201 -0.00115 1935.68761 1070.04020 -564.02574 -0.03402 0.00000 0.00000 0.00000 1 + H 0.54063 0.85305 -0.39380 0.01388 0.01841 -0.00578 685.51598 1090.91086 -54.69440 -0.00897 0.00000 0.00000 0.00000 1 + H -0.43989 0.26177 0.98915 0.01458 -0.00473 0.00353 224.28928 -1655.34580 -366.60741 -0.03853 0.00000 0.00000 0.00000 1 + H 0.66788 -0.91586 -0.03691 -0.00648 0.01633 0.01203 -2158.05029 1098.13853 1116.51140 -0.05448 0.00000 0.00000 0.00000 1 +5 +time= 86.000 (fs) Energy= -8.21238 (Hartree) Temperature= 322.050 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.04395 0.00779 0.03160 -0.02090 -0.00017 -0.01288 -314.50274 -958.74169 -102.76392 0.13001 0.00000 0.00000 0.00000 1 + H -0.81750 -0.18647 -0.61515 -0.00180 -0.00025 -0.00611 2014.85245 797.06165 -687.96523 -0.02525 0.00000 0.00000 0.00000 1 + H 0.55147 0.86932 -0.39784 0.00571 0.00254 0.00293 1083.78001 1627.00595 -404.32711 -0.03414 0.00000 0.00000 0.00000 1 + H -0.43334 0.23903 0.98656 0.01085 -0.00197 0.00688 654.95082 -2273.55499 -258.44187 -0.03596 0.00000 0.00000 0.00000 1 + H 0.64010 -0.90054 -0.02040 0.00602 -0.00017 0.00908 -2777.54182 1531.96182 1650.72988 -0.03467 0.00000 0.00000 0.00000 1 +5 +time= 87.000 (fs) Energy= -8.21167 (Hartree) Temperature= 399.255 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03765 -0.00331 0.02905 -0.01426 0.03282 -0.01523 -629.98869 -1110.07619 -254.42829 0.11894 0.00000 0.00000 0.00000 1 + H -0.80041 -0.18005 -0.62605 -0.01057 -0.00234 -0.01074 1709.00172 642.47265 -1089.72070 -0.01752 0.00000 0.00000 0.00000 1 + H 0.56291 0.88546 -0.40143 -0.00178 -0.01206 0.01044 1144.42966 1614.12008 -358.68903 -0.05682 0.00000 0.00000 0.00000 1 + H -0.42367 0.21376 0.98639 0.00645 0.00102 0.00962 966.84155 -2527.19460 -16.85786 -0.03360 0.00000 0.00000 0.00000 1 + H 0.61291 -0.88669 -0.00031 0.02003 -0.01939 0.00583 -2719.53283 1384.51636 2009.66939 -0.01101 0.00000 0.00000 0.00000 1 +5 +time= 88.000 (fs) Energy= -8.21003 (Hartree) Temperature= 336.074 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02914 -0.01162 0.02460 -0.00902 0.05323 -0.01554 -850.90625 -831.31414 -445.77697 0.11128 0.00000 0.00000 0.00000 1 + H -0.79003 -0.17327 -0.64356 -0.01572 -0.00379 -0.01259 1037.42556 677.39963 -1751.16480 -0.01399 0.00000 0.00000 0.00000 1 + H 0.57195 0.89720 -0.40115 -0.00651 -0.02150 0.01490 903.98949 1173.58419 28.45165 -0.07016 0.00000 0.00000 0.00000 1 + H -0.41235 0.19035 0.98971 0.00224 0.00369 0.01034 1131.81255 -2340.85451 331.55986 -0.03173 0.00000 0.00000 0.00000 1 + H 0.59389 -0.88088 0.02149 0.02889 -0.03157 0.00286 -1901.31346 581.47976 2179.90518 0.00461 0.00000 0.00000 0.00000 1 +5 +time= 89.000 (fs) Energy= -8.21047 (Hartree) Temperature= 290.860 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01917 -0.01387 0.01808 -0.00223 0.05167 -0.01415 -997.22773 -224.82657 -651.42022 0.11714 0.00000 0.00000 0.00000 1 + H -0.78841 -0.16445 -0.66875 -0.01520 -0.00441 -0.00988 162.58773 882.57213 -2519.17522 -0.01615 0.00000 0.00000 0.00000 1 + H 0.57678 0.90227 -0.39490 -0.00808 -0.02485 0.01608 482.87344 507.16943 624.90354 -0.07245 0.00000 0.00000 0.00000 1 + H -0.40092 0.17255 0.99675 -0.00111 0.00553 0.00806 1143.21080 -1780.47201 704.01776 -0.03036 0.00000 0.00000 0.00000 1 + H 0.58801 -0.88672 0.04341 0.02655 -0.02789 -0.00013 -588.62297 -584.42763 2191.95221 0.00182 0.00000 0.00000 0.00000 1 +5 +time= 90.000 (fs) Energy= -8.21258 (Hartree) Temperature= 387.207 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00855 -0.00924 0.00961 0.00484 0.03143 -0.01016 -1061.64197 463.29603 -847.37074 0.13434 0.00000 0.00000 0.00000 1 + H -0.79477 -0.15301 -0.70028 -0.00975 -0.00432 -0.00305 -636.70477 1143.39525 -3152.36367 -0.02319 0.00000 0.00000 0.00000 1 + H 0.57714 0.89985 -0.38203 -0.00652 -0.02222 0.01419 36.36276 -242.25884 1286.84861 -0.06460 0.00000 0.00000 0.00000 1 + H -0.39049 0.16214 1.00646 -0.00336 0.00634 0.00289 1043.18174 -1040.84986 970.56868 -0.03015 0.00000 0.00000 0.00000 1 + H 0.59469 -0.90161 0.06402 0.01479 -0.01122 -0.00390 668.71917 -1488.34380 2061.19070 -0.01640 0.00000 0.00000 0.00000 1 +5 +time= 91.000 (fs) Energy= -8.21354 (Hartree) Temperature= 525.792 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00179 0.00048 -0.00042 0.00792 0.00382 -0.00318 -1034.33949 971.87524 -1003.20460 0.15104 0.00000 0.00000 0.00000 1 + H -0.80586 -0.13990 -0.73454 -0.00218 -0.00377 0.00553 -1108.75565 1311.33080 -3426.32420 -0.03283 0.00000 0.00000 0.00000 1 + H 0.57441 0.89021 -0.36320 -0.00175 -0.01387 0.00959 -273.00374 -963.42319 1882.89158 -0.04842 0.00000 0.00000 0.00000 1 + H -0.38155 0.15858 1.01653 -0.00478 0.00624 -0.00384 893.78330 -356.21890 1007.68362 -0.03185 0.00000 0.00000 0.00000 1 + H 0.60883 -0.91833 0.08170 0.00079 0.00760 -0.00813 1413.22995 -1672.24830 1767.95996 -0.03794 0.00000 0.00000 0.00000 1 +5 +time= 92.000 (fs) Energy= -8.21211 (Hartree) Temperature= 548.627 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01127 0.01199 -0.01123 0.00565 -0.02290 0.00590 -947.93959 1151.19450 -1080.78437 0.15861 0.00000 0.00000 0.00000 1 + H -0.81749 -0.12700 -0.76682 0.00470 -0.00297 0.01309 -1163.18170 1289.99273 -3227.59930 -0.04253 0.00000 0.00000 0.00000 1 + H 0.57139 0.87529 -0.34016 0.00587 -0.00085 0.00305 -302.72775 -1492.02673 2303.58583 -0.02686 0.00000 0.00000 0.00000 1 + H -0.37436 0.15967 1.02416 -0.00592 0.00561 -0.01019 719.53189 109.57521 762.21417 -0.03502 0.00000 0.00000 0.00000 1 + H 0.62398 -0.92978 0.09484 -0.01028 0.02113 -0.01183 1515.67519 -1144.69519 1314.13352 -0.05420 0.00000 0.00000 0.00000 1 +5 +time= 93.000 (fs) Energy= -8.20948 (Hartree) Temperature= 426.799 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01994 0.02173 -0.02171 0.00093 -0.04347 0.01474 -866.70957 974.21420 -1048.09509 0.15687 0.00000 0.00000 0.00000 1 + H -0.82624 -0.11638 -0.79264 0.00920 -0.00207 0.01777 -874.40081 1061.83852 -2582.00425 -0.05003 0.00000 0.00000 0.00000 1 + H 0.57185 0.85903 -0.31542 0.01415 0.01319 -0.00367 46.76777 -1626.25793 2474.72727 -0.00588 0.00000 0.00000 0.00000 1 + H -0.36944 0.16267 1.02690 -0.00724 0.00483 -0.01440 491.67305 300.12099 274.52595 -0.03801 0.00000 0.00000 0.00000 1 + H 0.63474 -0.93171 0.10232 -0.01696 0.02752 -0.01432 1075.46220 -193.52185 747.96800 -0.06295 0.00000 0.00000 0.00000 1 +5 +time= 94.000 (fs) Energy= -8.20802 (Hartree) Temperature= 267.553 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02830 0.02670 -0.03069 -0.00066 -0.05198 0.02041 -836.30256 497.24400 -897.62446 0.15168 0.00000 0.00000 0.00000 1 + H -0.83019 -0.10975 -0.80886 0.01052 -0.00123 0.01871 -395.02697 663.11165 -1622.50958 -0.05359 0.00000 0.00000 0.00000 1 + H 0.57959 0.84621 -0.29147 0.01851 0.02179 -0.00814 773.62498 -1282.12422 2394.67050 0.00533 0.00000 0.00000 0.00000 1 + H -0.36779 0.16507 1.02347 -0.00893 0.00417 -0.01544 165.20467 239.27588 -342.66922 -0.03903 0.00000 0.00000 0.00000 1 + H 0.63746 -0.92309 0.10369 -0.01930 0.02719 -0.01536 271.79731 862.67177 136.37953 -0.06439 0.00000 0.00000 0.00000 1 +5 +time= 95.000 (fs) Energy= -8.20911 (Hartree) Temperature= 217.463 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03671 0.02522 -0.03727 0.00504 -0.04395 0.02169 -841.07686 -148.17039 -657.64258 0.14782 0.00000 0.00000 0.00000 1 + H -0.82897 -0.10802 -0.81435 0.00840 -0.00058 0.01562 122.15488 173.48389 -548.50984 -0.05226 0.00000 0.00000 0.00000 1 + H 0.59648 0.83978 -0.26988 0.01489 0.02018 -0.00919 1688.88430 -643.57402 2158.74600 0.00026 0.00000 0.00000 0.00000 1 + H -0.37054 0.16521 1.01399 -0.01090 0.00377 -0.01308 -275.18446 14.62645 -948.22384 -0.03736 0.00000 0.00000 0.00000 1 + H 0.63066 -0.90533 0.09905 -0.01728 0.02050 -0.01484 -679.36604 1775.42929 -463.81124 -0.05847 0.00000 0.00000 0.00000 1 +5 +time= 96.000 (fs) Energy= -8.21127 (Hartree) Temperature= 307.946 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04475 0.01758 -0.04107 0.01598 -0.02136 0.02006 -803.85648 -764.79738 -380.21606 0.14303 0.00000 0.00000 0.00000 1 + H -0.82341 -0.11089 -0.81027 0.00306 -0.00015 0.00875 555.07609 -287.55884 408.14315 -0.04628 0.00000 0.00000 0.00000 1 + H 0.62095 0.83894 -0.25086 0.00430 0.01043 -0.00800 2447.47578 -83.95545 1901.81196 -0.01827 0.00000 0.00000 0.00000 1 + H -0.37850 0.16289 0.99990 -0.01281 0.00363 -0.00792 -795.77551 -232.76571 -1408.73499 -0.03382 0.00000 0.00000 0.00000 1 + H 0.61550 -0.88173 0.08896 -0.01041 0.00737 -0.01268 -1515.88325 2359.71274 -1009.05876 -0.04465 0.00000 0.00000 0.00000 1 +5 +time= 97.000 (fs) Energy= -8.21172 (Hartree) Temperature= 402.667 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.05121 0.00606 -0.04217 0.02550 0.00881 0.01772 -645.88341 -1151.49789 -110.16523 0.13210 0.00000 0.00000 0.00000 1 + H -0.81540 -0.11680 -0.79999 -0.00431 0.00017 -0.00066 801.88197 -590.45809 1027.71201 -0.03749 0.00000 0.00000 0.00000 1 + H 0.64858 0.84029 -0.23386 -0.00818 -0.00112 -0.00649 2762.17796 135.47420 1700.70269 -0.04067 0.00000 0.00000 0.00000 1 + H -0.39187 0.15939 0.98372 -0.01414 0.00353 -0.00133 -1336.64149 -349.42951 -1618.05384 -0.03025 0.00000 0.00000 0.00000 1 + H 0.59609 -0.85736 0.07444 0.00125 -0.01143 -0.00903 -1941.21060 2437.11787 -1451.45506 -0.02368 0.00000 0.00000 0.00000 1 +5 +time= 98.000 (fs) Energy= -8.20970 (Hartree) Temperature= 359.850 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.05476 -0.00570 -0.04084 0.02917 0.03740 0.01578 -355.21685 -1175.79456 133.21085 0.11667 0.00000 0.00000 0.00000 1 + H -0.80761 -0.12320 -0.78831 -0.01112 0.00064 -0.00986 778.66520 -640.61160 1167.55734 -0.02905 0.00000 0.00000 0.00000 1 + H 0.67412 0.84054 -0.21831 -0.01817 -0.00974 -0.00562 2554.94369 24.60251 1555.06814 -0.05835 0.00000 0.00000 0.00000 1 + H -0.41039 0.15706 0.96851 -0.01427 0.00304 0.00466 -1852.39805 -233.06709 -1520.96227 -0.02815 0.00000 0.00000 0.00000 1 + H 0.57909 -0.83910 0.05711 0.01452 -0.03128 -0.00474 -1700.35945 1826.02997 -1733.38386 -0.00112 0.00000 0.00000 0.00000 1 +5 +time= 99.000 (fs) Energy= -8.20789 (Hartree) Temperature= 218.857 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.05465 -0.01386 -0.03734 0.02877 0.05318 0.01407 11.44382 -816.01552 350.07842 0.10765 0.00000 0.00000 0.00000 1 + H -0.80282 -0.12723 -0.77997 -0.01399 0.00152 -0.01526 478.88866 -402.98231 834.50643 -0.02428 0.00000 0.00000 0.00000 1 + H 0.69326 0.83807 -0.20398 -0.02379 -0.01385 -0.00542 1913.69413 -246.85970 1432.29266 -0.06702 0.00000 0.00000 0.00000 1 + H -0.43356 0.15831 0.95704 -0.01264 0.00171 0.00804 -2316.95470 124.53629 -1147.32669 -0.02779 0.00000 0.00000 0.00000 1 + H 0.57165 -0.83412 0.03887 0.02180 -0.04245 -0.00123 -744.29391 498.35799 -1824.41134 0.01145 0.00000 0.00000 0.00000 1 +5 +time= 100.000 (fs) Energy= -8.20909 (Hartree) Temperature= 173.944 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.05074 -0.01574 -0.03191 0.02786 0.04838 0.01168 391.29100 -187.93621 542.33121 0.11439 0.00000 0.00000 0.00000 1 + H -0.80232 -0.12644 -0.77781 -0.01096 0.00282 -0.01462 49.67478 79.09742 215.51231 -0.02500 0.00000 0.00000 0.00000 1 + H 0.70328 0.83285 -0.19101 -0.02459 -0.01341 -0.00566 1001.94524 -521.57559 1297.73647 -0.06570 0.00000 0.00000 0.00000 1 + H -0.46035 0.16447 0.95085 -0.00905 -0.00057 0.00777 -2679.64950 616.08535 -619.38481 -0.02873 0.00000 0.00000 0.00000 1 + H 0.57753 -0.84596 0.02134 0.01692 -0.03711 0.00103 588.79552 -1184.21291 -1752.54822 0.00504 0.00000 0.00000 0.00000 1 +5 +time= 101.000 (fs) Energy= -8.21200 (Hartree) Temperature= 316.373 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04312 -0.01104 -0.02485 0.02454 0.02678 0.00804 761.39799 469.80902 706.24451 0.13239 0.00000 0.00000 0.00000 1 + H -0.80469 -0.11969 -0.78172 -0.00318 0.00421 -0.00886 -236.37590 674.78248 -390.37522 -0.03042 0.00000 0.00000 0.00000 1 + H 0.70373 0.82560 -0.17968 -0.02045 -0.00853 -0.00622 44.57138 -725.27845 1132.79254 -0.05509 0.00000 0.00000 0.00000 1 + H -0.48907 0.17491 0.94962 -0.00385 -0.00342 0.00432 -2871.76533 1044.77364 -123.20963 -0.03095 0.00000 0.00000 0.00000 1 + H 0.59428 -0.87151 0.00546 0.00311 -0.01898 0.00286 1674.79478 -2554.50940 -1587.97229 -0.01593 0.00000 0.00000 0.00000 1 +5 +time= 102.000 (fs) Energy= -8.21325 (Hartree) Temperature= 502.655 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03213 -0.00185 -0.01657 0.01469 -0.00107 0.00405 1098.69550 919.29359 828.02729 0.14875 0.00000 0.00000 0.00000 1 + H -0.80627 -0.10749 -0.78911 0.00593 0.00518 -0.00116 -158.61894 1220.07481 -739.49120 -0.03790 0.00000 0.00000 0.00000 1 + H 0.69645 0.81753 -0.17054 -0.01150 0.00061 -0.00705 -727.75521 -806.93467 913.85296 -0.03697 0.00000 0.00000 0.00000 1 + H -0.51734 0.18706 0.95138 0.00210 -0.00618 -0.00066 -2827.08331 1214.49507 176.78324 -0.03471 0.00000 0.00000 0.00000 1 + H 0.61490 -0.90301 -0.00814 -0.01113 0.00147 0.00487 2062.23741 -3150.52117 -1359.88156 -0.03918 0.00000 0.00000 0.00000 1 +5 +time= 103.000 (fs) Energy= -8.21177 (Hartree) Temperature= 558.667 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01877 0.00846 -0.00758 -0.00108 -0.02717 0.00086 1336.02864 1030.73498 899.11168 0.15565 0.00000 0.00000 0.00000 1 + H -0.80318 -0.09158 -0.79654 0.01323 0.00543 0.00546 309.21546 1590.87085 -742.73209 -0.04445 0.00000 0.00000 0.00000 1 + H 0.68527 0.81092 -0.16433 0.00073 0.01259 -0.00800 -1118.30133 -661.08736 620.63764 -0.01512 0.00000 0.00000 0.00000 1 + H -0.54282 0.19732 0.95337 0.00781 -0.00820 -0.00522 -2547.97092 1026.06066 198.20116 -0.03943 0.00000 0.00000 0.00000 1 + H 0.63180 -0.93264 -0.01880 -0.02065 0.01735 0.00687 1690.20472 -2962.38045 -1066.36381 -0.05665 0.00000 0.00000 0.00000 1 +5 +time= 104.000 (fs) Energy= -8.20935 (Hartree) Temperature= 459.090 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00485 0.01637 0.00167 -0.01675 -0.04564 -0.00151 1392.81189 791.03587 924.84459 0.15469 0.00000 0.00000 0.00000 1 + H -0.79297 -0.07428 -0.80106 0.01698 0.00489 0.00925 1021.29022 1730.61483 -451.68696 -0.04774 0.00000 0.00000 0.00000 1 + H 0.67505 0.80923 -0.16184 0.01202 0.02308 -0.00836 -1021.53045 -168.60710 249.43886 0.00293 0.00000 0.00000 0.00000 1 + H -0.56385 0.20227 0.95300 0.01233 -0.00909 -0.00789 -2102.40735 495.19007 -36.58190 -0.04340 0.00000 0.00000 0.00000 1 + H 0.63915 -0.95499 -0.02586 -0.02457 0.02679 0.00849 734.30656 -2235.61781 -705.58781 -0.06647 0.00000 0.00000 0.00000 1 +5 +time= 105.000 (fs) Energy= -8.20868 (Hartree) Temperature= 327.428 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00758 0.01911 0.01083 -0.02481 -0.05046 -0.00436 1243.09847 273.96543 915.74544 0.15232 0.00000 0.00000 0.00000 1 + H -0.77520 -0.05785 -0.80105 0.01666 0.00369 0.00957 1776.64376 1642.66327 0.84553 -0.04640 0.00000 0.00000 0.00000 1 + H 0.66995 0.81562 -0.16349 0.01677 0.02575 -0.00689 -510.20365 638.92547 -164.69164 0.00793 0.00000 0.00000 0.00000 1 + H -0.57961 0.19946 0.94872 0.01484 -0.00877 -0.00784 -1575.93375 -280.95959 -427.60335 -0.04489 0.00000 0.00000 0.00000 1 + H 0.63359 -0.96745 -0.02876 -0.02350 0.02977 0.00947 -555.85297 -1245.44292 -290.35031 -0.06896 0.00000 0.00000 0.00000 1 +5 +time= 106.000 (fs) Energy= -8.21060 (Hartree) Temperature= 312.246 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01712 0.01543 0.01954 -0.02267 -0.03862 -0.00838 953.15590 -368.00331 871.31195 0.15130 0.00000 0.00000 0.00000 1 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0.00731 -3519.68936 1133.54901 915.96439 -0.02839 0.00000 0.00000 0.00000 1 +5 +time= 109.000 (fs) Energy= -8.20974 (Hartree) Temperature= 386.528 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03044 -0.01722 0.03802 -0.00633 0.04847 -0.01817 272.52613 -1117.55246 436.99624 0.11505 0.00000 0.00000 0.00000 1 + H -0.66750 -0.01551 -0.78167 -0.01046 -0.00186 -0.01328 2643.95829 866.15881 154.58705 -0.01498 0.00000 0.00000 0.00000 1 + H 0.68652 0.88238 -0.18704 -0.00746 -0.02103 0.01261 356.58056 1368.55376 -407.28892 -0.06616 0.00000 0.00000 0.00000 1 + H -0.59385 0.12064 0.90719 0.00245 0.00137 0.01363 199.23038 -2447.63052 -971.50008 -0.02964 0.00000 0.00000 0.00000 1 + H 0.51672 -0.94251 -0.00093 0.02167 -0.02680 0.00516 -3279.43423 909.61223 1147.12459 -0.00427 0.00000 0.00000 0.00000 1 +5 +time= 110.000 (fs) Energy= -8.20722 (Hartree) Temperature= 185.887 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03223 -0.02337 0.04010 -0.00612 0.06281 -0.01999 179.44041 -614.67920 208.05824 0.10400 0.00000 0.00000 0.00000 1 + H -0.64687 -0.00475 -0.78819 -0.01414 -0.00286 -0.01533 2063.31483 1075.77771 -652.73668 -0.01316 0.00000 0.00000 0.00000 1 + H 0.68575 0.88873 -0.18643 -0.00783 -0.02536 0.01510 -76.56431 634.44544 60.16190 -0.07261 0.00000 0.00000 0.00000 1 + H -0.59131 0.09985 0.90265 -0.00171 0.00402 0.01697 254.22930 -2079.21707 -453.86418 -0.02652 0.00000 0.00000 0.00000 1 + H 0.49394 -0.94360 0.01155 0.02965 -0.03840 0.00322 -2278.22522 -108.48366 1247.78588 0.00829 0.00000 0.00000 0.00000 1 +5 +time= 111.000 (fs) Energy= -8.20815 (Hartree) Temperature= 111.934 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03321 -0.02191 0.03964 -0.00586 0.05239 -0.02110 98.36917 146.31610 -46.55874 0.11029 0.00000 0.00000 0.00000 1 + H -0.63374 0.00960 -0.80398 -0.01328 -0.00412 -0.01188 1313.00660 1434.34192 -1579.19244 -0.01629 0.00000 0.00000 0.00000 1 + H 0.68058 0.88758 -0.18012 -0.00444 -0.02358 0.01564 -516.58744 -114.64067 631.79916 -0.06786 0.00000 0.00000 0.00000 1 + H -0.59015 0.08603 0.90475 -0.00316 0.00565 0.01563 115.44961 -1381.83759 209.98006 -0.02578 0.00000 0.00000 0.00000 1 + H 0.48521 -0.95859 0.02389 0.02659 -0.03015 0.00168 -872.95009 -1499.42356 1234.54280 -0.00035 0.00000 0.00000 0.00000 1 +5 +time= 112.000 (fs) Energy= -8.21079 (Hartree) Temperature= 247.229 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03342 -0.01309 0.03645 -0.00814 0.02316 -0.01981 20.52261 881.87015 -319.02067 0.12768 0.00000 0.00000 0.00000 1 + H -0.62767 0.02709 -0.82747 -0.00900 -0.00550 -0.00423 607.22408 1748.99218 -2348.91972 -0.02301 0.00000 0.00000 0.00000 1 + H 0.67271 0.88000 -0.16795 0.00249 -0.01575 0.01424 -787.45502 -758.34856 1216.63691 -0.05276 0.00000 0.00000 0.00000 1 + H -0.59108 0.08017 0.91270 -0.00161 0.00619 0.00968 -92.42760 -586.30685 794.61823 -0.02838 0.00000 0.00000 0.00000 1 + H 0.48904 -0.98326 0.03521 0.01615 -0.00798 0.00008 383.57243 -2466.53840 1132.32789 -0.02354 0.00000 0.00000 0.00000 1 +5 +time= 113.000 (fs) Energy= -8.21159 (Hartree) Temperature= 406.961 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03266 0.00009 0.03060 -0.01555 -0.01101 -0.01552 -75.91702 1317.89660 -585.34325 0.14259 0.00000 0.00000 0.00000 1 + H -0.62664 0.04526 -0.85489 -0.00342 -0.00656 0.00471 102.47561 1817.29544 -2741.17934 -0.03137 0.00000 0.00000 0.00000 1 + H 0.66544 0.86805 -0.15062 0.01218 -0.00303 0.01128 -726.75192 -1194.38529 1733.48001 -0.03049 0.00000 0.00000 0.00000 1 + H -0.59341 0.08074 0.92357 0.00167 0.00597 0.00122 -233.53942 57.70875 1087.39715 -0.03383 0.00000 0.00000 0.00000 1 + H 0.50021 -1.00846 0.04474 0.00502 0.01465 -0.00176 1116.72071 -2520.09897 952.19430 -0.04690 0.00000 0.00000 0.00000 1 +5 +time= 114.000 (fs) Energy= -8.21005 (Hartree) Temperature= 417.107 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03019 0.01336 0.02251 -0.02513 -0.03916 -0.00965 -246.78789 1327.02600 -808.69496 0.14932 0.00000 0.00000 0.00000 1 + H -0.62836 0.06075 -0.88157 0.00163 -0.00686 0.01222 -171.50741 1548.84972 -2668.05037 -0.03921 0.00000 0.00000 0.00000 1 + H 0.66312 0.85516 -0.12931 0.02191 0.01057 0.00783 -232.71992 -1289.13574 2130.15638 -0.00795 0.00000 0.00000 0.00000 1 + H -0.59598 0.08480 0.93346 0.00480 0.00538 -0.00693 -257.03555 405.97350 988.95971 -0.03983 0.00000 0.00000 0.00000 1 + H 0.51279 -1.02590 0.05181 -0.00328 0.03001 -0.00353 1258.29413 -1744.42344 707.26916 -0.06232 0.00000 0.00000 0.00000 1 +5 +time= 115.000 (fs) Energy= -8.20870 (Hartree) Temperature= 320.730 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02485 0.02275 0.01289 -0.02967 -0.05333 -0.00432 -533.95828 938.97578 -961.93362 0.15208 0.00000 0.00000 0.00000 1 + H -0.63110 0.07060 -0.90336 0.00503 -0.00623 0.01661 -273.94542 985.66353 -2179.32290 -0.04449 0.00000 0.00000 0.00000 1 + H 0.66975 0.84522 -0.10529 0.02642 0.01811 0.00520 663.32034 -994.36393 2402.66740 0.00469 0.00000 0.00000 0.00000 1 + H -0.59802 0.08925 0.93881 0.00635 0.00468 -0.01257 -203.44430 444.99078 535.31739 -0.04359 0.00000 0.00000 0.00000 1 + H 0.52194 -1.03083 0.05601 -0.00821 0.03672 -0.00496 914.37597 -492.59143 420.58237 -0.06869 0.00000 0.00000 0.00000 1 +5 +time= 116.000 (fs) Energy= -8.20983 (Hartree) Temperature= 298.008 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01582 0.02576 0.00246 -0.02344 -0.04947 -0.00007 -903.58052 301.54320 -1042.66043 0.15601 0.00000 0.00000 0.00000 1 + H -0.63382 0.07323 -0.91760 0.00620 -0.00480 0.01705 -272.42897 262.49544 -1424.19776 -0.04583 0.00000 0.00000 0.00000 1 + H 0.68692 0.84003 -0.07933 0.02143 0.01483 0.00354 1717.60136 -519.26943 2596.24687 0.00035 0.00000 0.00000 0.00000 1 + H -0.59939 0.09184 0.93735 0.00571 0.00400 -0.01467 -137.09677 258.86362 -146.24887 -0.04361 0.00000 0.00000 0.00000 1 + H 0.52458 -1.02184 0.05716 -0.00996 0.03540 -0.00586 264.18442 898.58956 114.06277 -0.06691 0.00000 0.00000 0.00000 1 +5 +time= 117.000 (fs) Energy= -8.21268 (Hartree) Temperature= 434.695 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00342 0.02210 -0.00816 -0.00794 -0.03085 0.00433 -1239.79336 -366.48810 -1062.67831 0.15874 0.00000 0.00000 0.00000 1 + H -0.63588 0.06886 -0.92365 0.00487 -0.00276 0.01324 -205.90431 -436.87903 -604.64432 -0.04301 0.00000 0.00000 0.00000 1 + H 0.71226 0.83751 -0.05182 0.00853 0.00376 0.00158 2533.59669 -252.09266 2750.88385 -0.01812 0.00000 0.00000 0.00000 1 + H -0.60034 0.09177 0.92847 0.00293 0.00343 -0.01305 -94.84216 -7.38740 -888.23807 -0.04027 0.00000 0.00000 0.00000 1 + H 0.51993 -1.00006 0.05522 -0.00837 0.02642 -0.00610 -464.90854 2178.18044 -193.81711 -0.05735 0.00000 0.00000 0.00000 1 +5 +time= 118.000 (fs) Energy= -8.21446 (Hartree) Temperature= 609.827 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01072 0.01354 -0.01842 0.00956 -0.00460 0.00966 -1414.09960 -856.21606 -1025.52680 0.15331 0.00000 0.00000 0.00000 1 + H -0.63696 0.05951 -0.92298 0.00123 -0.00035 0.00559 -107.88440 -935.01718 66.35853 -0.03714 0.00000 0.00000 0.00000 1 + H 0.74038 0.83321 -0.02334 -0.00632 -0.00784 -0.00150 2811.89964 -429.29945 2848.01501 -0.04100 0.00000 0.00000 0.00000 1 + H -0.60126 0.08976 0.91335 -0.00149 0.00301 -0.00818 -92.21788 -200.66280 -1511.47842 -0.03516 0.00000 0.00000 0.00000 1 + H 0.50975 -0.96889 0.05047 -0.00289 0.00983 -0.00553 -1018.55924 3116.76469 -475.06139 -0.04002 0.00000 0.00000 0.00000 1 +5 +time= 119.000 (fs) Energy= -8.21321 (Hartree) Temperature= 638.279 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02440 0.00319 -0.02764 0.02254 0.02314 0.01516 -1367.47057 -1035.18017 -922.55182 0.13732 0.00000 0.00000 0.00000 1 + H -0.63737 0.04838 -0.91894 -0.00369 0.00211 -0.00427 -41.04913 -1112.80558 404.42611 -0.03039 0.00000 0.00000 0.00000 1 + H 0.76545 0.82346 0.00503 -0.01824 -0.01511 -0.00539 2507.30782 -975.54649 2836.81384 -0.05990 0.00000 0.00000 0.00000 1 + H -0.60285 0.08763 0.89484 -0.00666 0.00263 -0.00129 -159.27179 -212.88813 -1851.63988 -0.03007 0.00000 0.00000 0.00000 1 + H 0.49820 -0.93449 0.04362 0.00617 -0.01270 -0.00410 -1154.59951 3440.36729 -684.68676 -0.01697 0.00000 0.00000 0.00000 1 +5 +time= 120.000 (fs) Energy= -8.20979 (Hartree) Temperature= 463.566 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 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-186.98347 -0.02459 0.00000 0.00000 0.00000 1 + H 0.79042 0.78547 0.05566 -0.02668 -0.01368 -0.01227 744.51631 -2161.96116 2381.14605 -0.07138 0.00000 0.00000 0.00000 1 + H -0.61297 0.09169 0.86301 -0.01390 0.00083 0.00985 -668.46679 405.68788 -1378.15703 -0.02385 0.00000 0.00000 0.00000 1 + H 0.49394 -0.89038 0.02850 0.01799 -0.04384 -0.00113 281.08916 1513.37529 -736.14919 0.01152 0.00000 0.00000 0.00000 1 +5 +time= 122.000 (fs) Energy= -8.20867 (Hartree) Temperature= 153.047 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04721 -0.00617 -0.04272 0.03158 0.03684 0.01998 -374.24072 282.87855 -246.28121 0.11469 0.00000 0.00000 0.00000 1 + H -0.64445 0.03800 -0.92628 -0.00546 0.00611 -0.01446 -394.46482 298.92062 -852.08283 -0.02880 0.00000 0.00000 0.00000 1 + H 0.78745 0.76145 0.07522 -0.02258 -0.00603 -0.01403 -297.56140 -2402.22417 1955.36472 -0.06186 0.00000 0.00000 0.00000 1 + H -0.62379 0.10048 0.85586 -0.01350 -0.00108 0.00984 -1081.81463 879.59456 -714.73530 -0.02400 0.00000 0.00000 0.00000 1 + H 0.50831 -0.89249 0.02237 0.01010 -0.03574 -0.00108 1437.76170 -211.69946 -613.19709 -0.00004 0.00000 0.00000 0.00000 1 +5 +time= 123.000 (fs) Energy= -8.21065 (Hartree) Temperature= 252.493 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04681 0.00215 -0.04252 0.02601 0.00937 0.01682 40.54785 831.66524 20.17309 0.12922 0.00000 0.00000 0.00000 1 + H -0.64825 0.04795 -0.94010 0.00085 0.00580 -0.00660 -380.06432 995.32819 -1382.09822 -0.03677 0.00000 0.00000 0.00000 1 + H 0.77619 0.73841 0.08968 -0.01273 0.00546 -0.01405 -1126.11821 -2303.43881 1446.17363 -0.04283 0.00000 0.00000 0.00000 1 + H -0.63843 0.11270 0.85537 -0.01011 -0.00348 0.00558 -1463.68248 1221.89117 -48.92798 -0.02726 0.00000 0.00000 0.00000 1 + H 0.53049 -0.90825 0.01752 -0.00388 -0.01713 -0.00154 2217.93226 -1575.66096 -484.67062 -0.02236 0.00000 0.00000 0.00000 1 +5 +time= 124.000 (fs) Energy= -8.21048 (Hartree) Temperature= 343.696 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04273 0.01294 -0.03997 0.01254 -0.02015 0.01238 407.44119 1078.68644 255.06932 0.14004 0.00000 0.00000 0.00000 1 + H -0.64905 0.06284 -0.95553 0.00756 0.00498 0.00278 -79.94495 1488.96708 -1543.55175 -0.04558 0.00000 0.00000 0.00000 1 + H 0.76124 0.72015 0.09886 0.00167 0.01931 -0.01220 -1494.88904 -1826.45455 917.98078 -0.01770 0.00000 0.00000 0.00000 1 + H -0.65546 0.12529 0.85927 -0.00482 -0.00575 -0.00098 -1703.56046 1258.71188 389.44398 -0.03322 0.00000 0.00000 0.00000 1 + H 0.55334 -0.93036 0.01355 -0.01679 0.00160 -0.00176 2285.05566 -2211.13728 -397.23403 -0.04354 0.00000 0.00000 0.00000 1 +5 +time= 125.000 (fs) Energy= -8.20832 (Hartree) Temperature= 296.984 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03640 0.02240 -0.03560 -0.00397 -0.04320 0.00791 632.73908 946.80477 437.32326 0.14397 0.00000 0.00000 0.00000 1 + H -0.64441 0.07970 -0.96831 0.01241 0.00389 0.01035 464.15713 1685.56203 -1277.62607 -0.05203 0.00000 0.00000 0.00000 1 + H 0.74883 0.71091 0.10332 0.01582 0.03135 -0.00923 -1240.64890 -924.47680 446.45969 0.00553 0.00000 0.00000 0.00000 1 + H -0.67315 0.13456 0.86397 0.00084 -0.00731 -0.00735 -1768.97141 927.12242 470.43283 -0.03979 0.00000 0.00000 0.00000 1 + H 0.56965 -0.95217 0.01000 -0.02492 0.01522 -0.00150 1630.70416 -2180.81326 -354.63763 -0.05768 0.00000 0.00000 0.00000 1 +5 +time= 126.000 (fs) Energy= -8.20710 (Hartree) Temperature= 180.894 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02986 0.02723 -0.02999 -0.01362 -0.05290 0.00511 654.52002 482.64051 560.98151 0.14675 0.00000 0.00000 0.00000 1 + H -0.63329 0.09562 -0.97510 0.01427 0.00273 0.01424 1111.82101 1591.93359 -678.76407 -0.05387 0.00000 0.00000 0.00000 1 + H 0.74458 0.71424 0.10413 0.02182 0.03509 -0.00668 -425.34679 333.65969 81.35671 0.01564 0.00000 0.00000 0.00000 1 + H -0.69006 0.13738 0.86595 0.00553 -0.00781 -0.01161 -1690.91679 282.19367 197.98004 -0.04441 0.00000 0.00000 0.00000 1 + H 0.57405 -0.96934 0.00661 -0.02785 0.02282 -0.00089 440.23457 -1716.63424 -339.05483 -0.06411 0.00000 0.00000 0.00000 1 +5 +time= 127.000 (fs) Energy= -8.20891 (Hartree) Temperature= 169.182 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02467 0.02554 -0.02359 -0.01074 -0.04613 0.00451 518.46018 -169.26400 640.33157 0.15286 0.00000 0.00000 0.00000 1 + H -0.61596 0.10855 -0.97431 0.01291 0.00169 0.01383 1733.21241 1293.69602 78.89896 -0.05039 0.00000 0.00000 0.00000 1 + H 0.75025 0.73053 0.10223 0.01566 0.02706 -0.00535 567.53367 1628.59007 -190.55947 0.00669 0.00000 0.00000 0.00000 1 + H -0.70506 0.13203 0.86278 0.00831 -0.00722 -0.01281 -1499.67779 -535.01246 -316.86006 -0.04562 0.00000 0.00000 0.00000 1 + H 0.56393 -0.97959 0.00335 -0.02603 0.02452 -0.00009 -1011.73961 -1025.57350 -326.19078 -0.06354 0.00000 0.00000 0.00000 1 +5 +time= 128.000 (fs) Energy= -8.21239 (Hartree) Temperature= 321.443 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02104 0.01747 -0.01656 0.00017 -0.02639 0.00516 363.86267 -806.32727 702.06192 0.15808 0.00000 0.00000 0.00000 1 + H -0.59338 0.11786 -0.96629 0.00876 0.00099 0.00937 2257.63605 931.12355 802.14767 -0.04255 0.00000 0.00000 0.00000 1 + H 0.76253 0.75568 0.09811 0.00220 0.01117 -0.00445 1227.36011 2514.95769 -411.94666 -0.01592 0.00000 0.00000 0.00000 1 + H -0.71708 0.11867 0.85373 0.00864 -0.00565 -0.01075 -1201.72011 -1336.03554 -905.12661 -0.04358 0.00000 0.00000 0.00000 1 + H 0.53989 -0.98223 0.00046 -0.01972 0.01983 0.00076 -2404.45043 -264.05798 -288.48556 -0.05603 0.00000 0.00000 0.00000 1 +5 +time= 129.000 (fs) Energy= -8.21462 (Hartree) Temperature= 512.922 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01787 0.00505 -0.00890 0.01058 0.00016 0.00539 316.72186 -1242.30304 766.74578 0.15466 0.00000 0.00000 0.00000 1 + H -0.56698 0.12440 -0.95323 0.00274 0.00079 0.00187 2640.63578 653.46052 1305.87841 -0.03268 0.00000 0.00000 0.00000 1 + H 0.77540 0.78306 0.09223 -0.01064 -0.00549 -0.00286 1287.50981 2738.22633 -588.45888 -0.04140 0.00000 0.00000 0.00000 1 + H -0.72533 0.09927 0.83982 0.00636 -0.00331 -0.00581 -824.91572 -1940.37513 -1391.51814 -0.03944 0.00000 0.00000 0.00000 1 + H 0.50565 -0.97837 -0.00162 -0.00905 0.00786 0.00148 -3423.59532 385.82890 -208.49832 -0.04114 0.00000 0.00000 0.00000 1 +5 +time= 130.000 (fs) Energy= -8.21388 (Hartree) Temperature= 583.638 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01378 -0.00855 -0.00053 0.01560 0.02859 0.00411 408.93767 -1359.91807 836.38803 0.14043 0.00000 0.00000 0.00000 1 + H -0.53873 0.13014 -0.93878 -0.00368 0.00094 -0.00655 2824.24616 574.05865 1444.75630 -0.02381 0.00000 0.00000 0.00000 1 + H 0.78353 0.80655 0.08540 -0.01853 -0.01837 -0.00032 812.19958 2349.49075 -682.82826 -0.06195 0.00000 0.00000 0.00000 1 + H -0.72996 0.07705 0.82351 0.00195 -0.00054 0.00097 -463.20923 -2221.54958 -1630.68322 -0.03442 0.00000 0.00000 0.00000 1 + H 0.46745 -0.97183 -0.00251 0.00467 -0.01062 0.00183 -3820.81249 654.39036 -88.85217 -0.02024 0.00000 0.00000 0.00000 1 +5 +time= 131.000 (fs) Energy= -8.21107 (Hartree) Temperature= 484.549 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00786 -0.01967 0.00843 0.01522 0.05214 0.00058 591.46772 -1112.11431 896.10172 0.12232 0.00000 0.00000 0.00000 1 + H -0.51112 0.13764 -0.92713 -0.00875 0.00090 -0.01289 2760.97495 749.97415 1164.80307 -0.01850 0.00000 0.00000 0.00000 1 + H 0.78371 0.82230 0.07883 -0.02064 -0.02588 0.00289 18.07206 1574.89656 -656.28328 -0.07390 0.00000 0.00000 0.00000 1 + H -0.73245 0.05587 0.80810 -0.00329 0.00221 0.00778 -249.28258 -2118.54741 -1540.77431 -0.02942 0.00000 0.00000 0.00000 1 + H 0.43272 -0.96922 -0.00207 0.01743 -0.02933 0.00164 -3472.85565 261.25100 43.63200 -0.00050 0.00000 0.00000 0.00000 1 +5 +time= 132.000 (fs) Energy= -8.20927 (Hartree) Temperature= 331.357 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00007 -0.02499 0.01762 0.01213 0.05962 -0.00530 793.37872 -532.60433 919.65373 0.11282 0.00000 0.00000 0.00000 1 + H -0.48643 0.14922 -0.92162 -0.01111 -0.00004 -0.01450 2469.52844 1157.85605 551.55676 -0.01779 0.00000 0.00000 0.00000 1 + H 0.77512 0.82895 0.07390 -0.01733 -0.02750 0.00636 -858.88863 664.57001 -493.05939 -0.07534 0.00000 0.00000 0.00000 1 + H -0.73517 0.03940 0.79674 -0.00718 0.00443 0.01229 -271.81335 -1646.23148 -1136.82032 -0.02559 0.00000 0.00000 0.00000 1 + H 0.40796 -0.97741 -0.00062 0.02347 -0.03646 0.00112 -2475.43974 -818.95707 145.50222 0.00590 0.00000 0.00000 0.00000 1 +5 +time= 133.000 (fs) Energy= -8.21013 (Hartree) Temperature= 305.023 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00974 -0.02282 0.02639 0.00615 0.04455 -0.01248 966.91809 217.73460 876.53823 0.11776 0.00000 0.00000 0.00000 1 + H -0.46597 0.16581 -0.92345 -0.01060 -0.00216 -0.01085 2046.11936 1659.27867 -183.43105 -0.02109 0.00000 0.00000 0.00000 1 + H 0.75923 0.82709 0.07189 -0.00876 -0.02262 0.00974 -1588.30668 -185.87928 -201.10732 -0.06501 0.00000 0.00000 0.00000 1 + H -0.74019 0.03016 0.79121 -0.00769 0.00576 0.01272 -501.84386 -924.83197 -552.50615 -0.02482 0.00000 0.00000 0.00000 1 + H 0.39600 -0.99851 0.00118 0.02086 -0.02548 0.00082 -1196.49228 -2110.33974 179.83940 -0.00684 0.00000 0.00000 0.00000 1 +5 +time= 134.000 (fs) Energy= -8.21130 (Hartree) Temperature= 406.253 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02049 -0.01410 0.03384 -0.00622 0.01329 -0.01900 1074.87078 871.57839 744.92917 0.12898 0.00000 0.00000 0.00000 1 + H -0.44990 0.18603 -0.93142 -0.00813 -0.00498 -0.00375 1607.05085 2022.14907 -797.22242 -0.02689 0.00000 0.00000 0.00000 1 + H 0.73987 0.81879 0.07388 0.00482 -0.01087 0.01272 -1936.75155 -830.36789 198.76084 -0.04329 0.00000 0.00000 0.00000 1 + H -0.74816 0.02843 0.79115 -0.00423 0.00617 0.00902 -797.53905 -172.26143 -6.00301 -0.02840 0.00000 0.00000 0.00000 1 + H 0.39513 -1.02747 0.00259 0.01369 -0.00355 0.00099 -86.48233 -2895.44088 140.57480 -0.03041 0.00000 0.00000 0.00000 1 +5 +time= 135.000 (fs) Energy= -8.20995 (Hartree) Temperature= 437.208 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03098 -0.00223 0.03908 -0.02497 -0.02156 -0.02367 1048.98939 1187.23842 524.51352 0.13544 0.00000 0.00000 0.00000 1 + H -0.43783 0.20640 -0.94266 -0.00489 -0.00755 0.00400 1207.30066 2037.29724 -1123.71130 -0.03334 0.00000 0.00000 0.00000 1 + H 0.72288 0.80773 0.08072 0.02128 0.00567 0.01507 -1698.94659 -1105.61851 683.52187 -0.01490 0.00000 0.00000 0.00000 1 + H -0.75821 0.03235 0.79411 0.00173 0.00594 0.00308 -1005.15173 391.70587 296.14564 -0.03519 0.00000 0.00000 0.00000 1 + H 0.40101 -1.05557 0.00307 0.00674 0.01754 0.00148 587.75522 -2810.04936 47.85587 -0.05202 0.00000 0.00000 0.00000 1 +5 +time= 136.000 (fs) Energy= -8.20705 (Hartree) Temperature= 286.155 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03903 0.00838 0.04143 -0.04233 -0.04738 -0.02613 805.36165 1060.68254 234.33995 0.13678 0.00000 0.00000 0.00000 1 + H -0.42955 0.22268 -0.95385 -0.00178 -0.00907 0.01014 827.22801 1627.82099 -1119.04234 -0.03848 0.00000 0.00000 0.00000 1 + H 0.71497 0.79909 0.09305 0.03424 0.01966 0.01646 -790.80558 -864.33393 1233.62209 0.00856 0.00000 0.00000 0.00000 1 + H -0.76881 0.03882 0.79667 0.00772 0.00535 -0.00257 -1059.45289 646.63266 255.79069 -0.04182 0.00000 0.00000 0.00000 1 + H 0.40881 -1.07541 0.00235 0.00199 0.03142 0.00201 780.14785 -1984.48227 -71.26299 -0.06504 0.00000 0.00000 0.00000 1 +5 +time= 137.000 (fs) Energy= -8.20622 (Hartree) Temperature= 102.397 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.04230 0.01392 0.04045 -0.04742 -0.05366 -0.02591 327.21848 553.89529 -98.03622 0.14113 0.00000 0.00000 0.00000 1 + H -0.42517 0.23139 -0.96229 0.00064 -0.00913 0.01337 438.04332 870.51390 -843.48371 -0.04073 0.00000 0.00000 0.00000 1 + H 0.72090 0.79702 0.11125 0.03534 0.02137 0.01613 593.08775 -207.09284 1820.21632 0.01350 0.00000 0.00000 0.00000 1 + H -0.77862 0.04481 0.79573 0.01174 0.00452 -0.00614 -980.88423 599.06643 -94.23863 -0.04515 0.00000 0.00000 0.00000 1 + H 0.41458 -1.08289 0.00039 -0.00048 0.03682 0.00243 576.30275 -748.16723 -195.76825 -0.06876 0.00000 0.00000 0.00000 1 +5 +time= 138.000 (fs) Energy= -8.20879 (Hartree) Temperature= 119.334 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03957 0.01268 0.03605 -0.03711 -0.03928 -0.02207 -273.12457 -123.41583 -439.50454 0.15066 0.00000 0.00000 0.00000 1 + H -0.42451 0.23105 -0.96647 0.00197 -0.00770 0.01305 66.68037 -33.78732 -418.60934 -0.03939 0.00000 0.00000 0.00000 1 + H 0.74020 0.80092 0.13506 0.02300 0.00936 0.01317 1930.12514 390.17221 2380.97231 -0.00285 0.00000 0.00000 0.00000 1 + H -0.78667 0.04847 0.78943 0.01282 0.00355 -0.00693 -805.53341 366.68509 -629.97042 -0.04421 0.00000 0.00000 0.00000 1 + H 0.41608 -1.07679 -0.00270 -0.00083 0.03402 0.00266 150.24067 609.79461 -309.30132 -0.06421 0.00000 0.00000 0.00000 1 +5 +time= 139.000 (fs) Energy= -8.21218 (Hartree) Temperature= 337.747 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03150 0.00563 0.02858 -0.01880 -0.01333 -0.01456 -807.30118 -704.76868 -746.75856 0.15694 0.00000 0.00000 0.00000 1 + H -0.42667 0.22274 -0.96639 0.00196 -0.00495 0.00899 -215.98161 -831.41948 8.78480 -0.03498 0.00000 0.00000 0.00000 1 + H 0.76703 0.80524 0.16321 0.00470 -0.00740 0.00779 2682.76045 432.52844 2814.38587 -0.02978 0.00000 0.00000 0.00000 1 + H -0.79221 0.04970 0.77757 0.01090 0.00254 -0.00497 -553.59833 123.07026 -1186.20316 -0.04016 0.00000 0.00000 0.00000 1 + H 0.41338 -1.05813 -0.00663 0.00112 0.02316 0.00268 -269.87800 1866.05750 -393.20605 -0.05202 0.00000 0.00000 0.00000 1 +5 +time= 140.000 (fs) Energy= -8.21351 (Hartree) Temperature= 544.843 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02013 -0.00434 0.01886 -0.00125 0.01520 -0.00477 -1136.82436 -997.11465 -971.91718 0.15197 0.00000 0.00000 0.00000 1 + H -0.43037 0.20961 -0.96352 0.00067 -0.00128 0.00169 -370.22421 -1312.63216 286.95421 -0.02893 0.00000 0.00000 0.00000 1 + H 0.79366 0.80355 0.19354 -0.01153 -0.02023 0.00136 2663.56089 -169.18904 3033.75099 -0.05505 0.00000 0.00000 0.00000 1 + H -0.79488 0.04981 0.76162 0.00650 0.00154 -0.00081 -267.50602 10.82106 -1595.10976 -0.03496 0.00000 0.00000 0.00000 1 + H 0.40872 -1.03045 -0.01089 0.00558 0.00482 0.00251 -465.59723 2768.74331 -425.64636 -0.03302 0.00000 0.00000 0.00000 1 +5 +time= 141.000 (fs) Energy= -8.21218 (Hartree) Temperature= 573.848 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00781 -0.01360 0.00808 0.01134 0.04030 0.00521 -1232.26813 -925.95643 -1078.70601 0.13673 0.00000 0.00000 0.00000 1 + H -0.43464 0.19593 -0.96068 -0.00132 0.00263 -0.00716 -427.10507 -1367.84560 283.33507 -0.02308 0.00000 0.00000 0.00000 1 + H 0.81372 0.79198 0.22368 -0.02228 -0.02615 -0.00478 2005.91513 -1157.07588 3013.73252 -0.07251 0.00000 0.00000 0.00000 1 + H -0.79526 0.05076 0.74440 0.00067 0.00052 0.00448 -37.51719 94.56380 -1722.04882 -0.03001 0.00000 0.00000 0.00000 1 + H 0.40591 -1.00031 -0.01478 0.01161 -0.01727 0.00229 -280.95287 3013.86826 -388.89091 -0.01114 0.00000 0.00000 0.00000 1 +5 +time= 142.000 (fs) Energy= -8.21012 (Hartree) Temperature= 443.258 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00359 -0.01869 -0.00247 0.01918 0.05441 0.01295 -1139.92169 -509.19778 -1055.18332 0.12123 0.00000 0.00000 0.00000 1 + H -0.43911 0.18605 -0.96136 -0.00283 0.00586 -0.01459 -446.67240 -988.34401 -67.68330 -0.01934 0.00000 0.00000 0.00000 1 + H 0.82327 0.77004 0.25148 -0.02707 -0.02550 -0.00970 954.31400 -2194.38852 2779.94125 -0.08015 0.00000 0.00000 0.00000 1 + H -0.79485 0.05446 0.72940 -0.00495 -0.00063 0.00928 41.00984 370.16594 -1499.84643 -0.02594 0.00000 0.00000 0.00000 1 + H 0.40927 -0.97617 -0.01752 0.01569 -0.03410 0.00212 335.74564 2413.32541 -274.62628 0.00420 0.00000 0.00000 0.00000 1 +5 +time= 143.000 (fs) Energy= -8.21009 (Hartree) Temperature= 327.576 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01282 -0.01726 -0.01167 0.02386 0.04985 0.01650 -923.07343 142.73732 -919.88096 0.11673 0.00000 0.00000 0.00000 1 + H -0.44359 0.18332 -0.96841 -0.00253 0.00754 -0.01729 -448.42291 -273.18113 -704.67910 -0.01961 0.00000 0.00000 0.00000 1 + H 0.82086 0.73981 0.27532 -0.02592 -0.01915 -0.01270 -240.90544 -3022.92966 2383.64925 -0.07697 0.00000 0.00000 0.00000 1 + H -0.79550 0.06212 0.71978 -0.00859 -0.00208 0.01172 -65.52025 765.69689 -961.84158 -0.02347 0.00000 0.00000 0.00000 1 + H 0.42173 -0.96456 -0.01841 0.01324 -0.03607 0.00187 1245.59099 1161.06613 -88.93017 0.00332 0.00000 0.00000 0.00000 1 +5 +time= 144.000 (fs) Energy= -8.21203 (Hartree) Temperature= 361.716 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01913 -0.00907 -0.01886 0.02380 0.02760 0.01520 -630.44090 818.84013 -719.07392 0.12417 0.00000 0.00000 0.00000 1 + H -0.44739 0.18899 -0.98265 0.00007 0.00740 -0.01375 -379.59481 567.10028 -1423.99840 -0.02498 0.00000 0.00000 0.00000 1 + H 0.80762 0.70484 0.29422 -0.01846 -0.00766 -0.01307 -1323.58662 -3496.50968 1890.16849 -0.06220 0.00000 0.00000 0.00000 1 + H -0.79845 0.07344 0.71724 -0.00900 -0.00384 0.01052 -295.04340 1132.60392 -253.37553 -0.02389 0.00000 0.00000 0.00000 1 + H 0.44264 -0.96602 -0.01706 0.00367 -0.02340 0.00119 2090.89389 -145.69896 134.65396 -0.01311 0.00000 0.00000 0.00000 1 +5 +time= 145.000 (fs) Energy= -8.21289 (Hartree) Temperature= 461.746 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02230 0.00375 -0.02400 0.01518 -0.00281 0.00981 -317.31616 1281.95774 -513.51964 0.13384 0.00000 0.00000 0.00000 1 + H -0.44901 0.20178 -1.00223 0.00415 0.00595 -0.00548 -162.25772 1279.46323 -1958.86718 -0.03442 0.00000 0.00000 0.00000 1 + H 0.78744 0.66959 0.30811 -0.00445 0.00812 -0.01011 -2018.24679 -3525.58048 1388.67287 -0.03678 0.00000 0.00000 0.00000 1 + H -0.80370 0.08636 0.72131 -0.00632 -0.00567 0.00585 -524.15007 1291.82024 406.22642 -0.02806 0.00000 0.00000 0.00000 1 + H 0.46749 -0.97552 -0.01371 -0.00847 -0.00555 -0.00001 2485.75340 -949.47231 335.18446 -0.03457 0.00000 0.00000 0.00000 1 +5 +time= 146.000 (fs) Energy= -8.21067 (Hartree) Temperature= 443.532 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02309 0.01757 -0.02760 -0.00109 -0.03147 0.00237 -79.00929 1381.93311 -360.39261 0.13761 0.00000 0.00000 0.00000 1 + H -0.44684 0.21862 -1.02340 0.00813 0.00402 0.00408 216.88292 1683.45631 -2116.69120 -0.04475 0.00000 0.00000 0.00000 1 + H 0.76681 0.63944 0.31814 0.01355 0.02529 -0.00423 -2062.54536 -3014.41015 1003.12661 -0.00650 0.00000 0.00000 0.00000 1 + H -0.81030 0.09760 0.72937 -0.00198 -0.00712 -0.00064 -660.60711 1124.00117 806.47496 -0.03482 0.00000 0.00000 0.00000 1 + H 0.48993 -0.98663 -0.00925 -0.01851 0.00923 -0.00149 2243.40821 -1111.36863 446.63522 -0.05153 0.00000 0.00000 0.00000 1 +5 +time= 147.000 (fs) Energy= -8.20715 (Hartree) Temperature= 265.295 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02329 0.02854 -0.03056 -0.01584 -0.05019 -0.00311 -20.22338 1097.25269 -295.92313 0.13777 0.00000 0.00000 0.00000 1 + H -0.44005 0.23589 -1.04202 0.01063 0.00228 0.01172 679.41914 1727.04770 -1861.76336 -0.05221 0.00000 0.00000 0.00000 1 + H 0.75348 0.62021 0.32662 0.02753 0.03742 0.00133 -1333.01159 -1923.34082 848.77414 0.01624 0.00000 0.00000 0.00000 1 + H -0.81726 0.10379 0.73766 0.00225 -0.00776 -0.00691 -695.82600 619.32490 828.61598 -0.04126 0.00000 0.00000 0.00000 1 + H 0.50387 -0.99474 -0.00497 -0.02446 0.01813 -0.00291 1394.65209 -810.89901 427.34491 -0.06054 0.00000 0.00000 0.00000 1 +5 +time= 148.000 (fs) Energy= -8.20604 (Hartree) Temperature= 94.611 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02492 0.03376 -0.03369 -0.01773 -0.05288 -0.00183 -162.35550 521.72278 -312.42536 0.14212 0.00000 0.00000 0.00000 1 + H -0.42879 0.25061 -1.05491 0.01099 0.00111 0.01553 1125.24725 1472.50718 -1289.50778 -0.05447 0.00000 0.00000 0.00000 1 + H 0.75293 0.61573 0.33572 0.02797 0.03784 0.00190 -55.35567 -448.04391 909.53765 0.01900 0.00000 0.00000 0.00000 1 + H -0.82389 0.10250 0.74249 0.00504 -0.00739 -0.01135 -662.84605 -129.56834 483.70507 -0.04478 0.00000 0.00000 0.00000 1 + H 0.50500 -0.99759 -0.00218 -0.02612 0.02117 -0.00408 113.00511 -285.46169 279.35954 -0.06186 0.00000 0.00000 0.00000 1 +5 +time= 149.000 (fs) Energy= -8.20825 (Hartree) Temperature= 109.430 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02879 0.03214 -0.03711 -0.00568 -0.04033 0.00648 -387.40066 -161.36792 -342.63109 0.15102 0.00000 0.00000 0.00000 1 + H -0.41366 0.26125 -1.06041 0.00917 0.00068 0.01490 1513.13814 1064.12385 -549.29378 -0.05143 0.00000 0.00000 0.00000 1 + H 0.76462 0.62525 0.34551 0.01463 0.02688 -0.00322 1168.49774 951.59139 978.79061 0.00147 0.00000 0.00000 0.00000 1 + H -0.82957 0.09294 0.74150 0.00567 -0.00601 -0.01315 -567.75023 -956.23886 -99.31826 -0.04464 0.00000 0.00000 0.00000 1 + H 0.49174 -0.99466 -0.00164 -0.02367 0.01864 -0.00486 -1326.07394 293.58070 54.37506 -0.05641 0.00000 0.00000 0.00000 1 +5 +time= 150.000 (fs) Energy= -8.21116 (Hartree) Temperature= 267.025 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03396 0.02466 -0.04006 0.01086 -0.01901 0.01700 -516.80733 -748.08204 -295.26091 0.15591 0.00000 0.00000 0.00000 1 + H -0.39509 0.26804 -1.05837 0.00564 0.00104 0.01029 1857.43793 678.81224 203.56249 -0.04474 0.00000 0.00000 0.00000 1 + H 0.78243 0.64381 0.35390 -0.00318 0.01140 -0.00987 1781.91760 1856.22371 839.63582 -0.02490 0.00000 0.00000 0.00000 1 + H -0.83352 0.07623 0.73423 0.00390 -0.00378 -0.01208 -395.47914 -1670.67236 -727.52848 -0.04164 0.00000 0.00000 0.00000 1 + H 0.46576 -0.98673 -0.00329 -0.01711 0.01021 -0.00517 -2598.40932 792.43603 -165.84151 -0.04463 0.00000 0.00000 0.00000 1 +5 +time= 151.000 (fs) Energy= -8.21230 (Hartree) Temperature= 394.113 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03845 0.01372 -0.04126 0.02331 0.00573 0.02491 -448.83867 -1093.91661 -119.51942 0.15027 0.00000 0.00000 0.00000 1 + H -0.37352 0.27268 -1.05023 0.00118 0.00203 0.00302 2157.17176 463.94974 814.27536 -0.03685 0.00000 0.00000 0.00000 1 + H 0.79891 0.66532 0.35848 -0.01739 -0.00264 -0.01428 1647.44228 2151.51297 457.56260 -0.04914 0.00000 0.00000 0.00000 1 + H -0.83534 0.05500 0.72204 -0.00014 -0.00098 -0.00847 -181.49246 -2122.54213 -1218.48771 -0.03706 0.00000 0.00000 0.00000 1 + H 0.43157 -0.97644 -0.00646 -0.00686 -0.00419 -0.00502 -3418.69504 1029.01721 -316.37107 -0.02721 0.00000 0.00000 0.00000 1 +5 +time= 152.000 (fs) Energy= -8.21128 (Hartree) Temperature= 393.847 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04043 0.00242 -0.03954 0.02935 0.02950 0.02799 -198.66154 -1129.90722 172.06859 0.13600 0.00000 0.00000 0.00000 1 + H -0.34983 0.27773 -1.03873 -0.00324 0.00314 -0.00464 2368.13942 504.64723 1150.02636 -0.03018 0.00000 0.00000 0.00000 1 + H 0.80835 0.68495 0.35789 -0.02527 -0.01289 -0.01530 944.45999 1962.33135 -58.53028 -0.06631 0.00000 0.00000 0.00000 1 + H -0.83569 0.03270 0.70756 -0.00567 0.00200 -0.00324 -35.38185 -2230.00221 -1448.25874 -0.03181 0.00000 0.00000 0.00000 1 + H 0.39554 -0.96881 -0.01022 0.00496 -0.02169 -0.00464 -3603.62057 763.51686 -376.32843 -0.00770 0.00000 0.00000 0.00000 1 +5 +time= 153.000 (fs) Energy= -8.20990 (Hartree) Temperature= 310.345 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03883 -0.00607 -0.03428 0.03087 0.04501 0.02578 159.86529 -849.16473 525.93576 0.12253 0.00000 0.00000 0.00000 1 + H -0.32539 0.28590 -1.02715 -0.00672 0.00346 -0.00997 2444.65193 817.35258 1157.99812 -0.02638 0.00000 0.00000 0.00000 1 + H 0.80772 0.69981 0.35214 -0.02694 -0.01886 -0.01317 -63.55963 1485.99638 -575.14449 -0.07470 0.00000 0.00000 0.00000 1 + H -0.83648 0.01297 0.69385 -0.01106 0.00469 0.00191 -78.68763 -1973.13678 -1371.00364 -0.02671 0.00000 0.00000 0.00000 1 + H 0.36430 -0.97027 -0.01390 0.01397 -0.03420 -0.00441 -3123.54502 -145.83287 -368.14756 0.00526 0.00000 0.00000 0.00000 1 +5 +time= 154.000 (fs) Energy= -8.21046 (Hartree) Temperature= 287.627 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03325 -0.00934 -0.02553 0.02916 0.04381 0.01873 558.78583 -327.34699 874.55502 0.11976 0.00000 0.00000 0.00000 1 + H -0.30155 0.29913 -1.01807 -0.00876 0.00224 -0.01097 2383.81010 1322.57971 908.06794 -0.02604 0.00000 0.00000 0.00000 1 + H 0.79652 0.70873 0.34232 -0.02266 -0.02007 -0.00826 -1119.50459 892.36003 -982.59736 -0.07284 0.00000 0.00000 0.00000 1 + H -0.84001 -0.00110 0.68349 -0.01403 0.00669 0.00495 -353.09034 -1407.36942 -1036.21428 -0.02345 0.00000 0.00000 0.00000 1 + H 0.34265 -0.98521 -0.01735 0.01637 -0.03257 -0.00434 -2165.58123 -1494.54182 -344.31086 0.00257 0.00000 0.00000 0.00000 1 +5 +time= 155.000 (fs) Energy= -8.21261 (Hartree) Temperature= 414.722 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02375 -0.00680 -0.01401 0.02149 0.02504 0.00784 949.85435 254.00076 1152.38999 0.12770 0.00000 0.00000 0.00000 1 + H -0.27933 0.31744 -1.01239 -0.00940 -0.00063 -0.00767 2222.25059 1832.00407 567.31183 -0.02876 0.00000 0.00000 0.00000 1 + H 0.77687 0.71177 0.33042 -0.01222 -0.01558 -0.00076 -1965.34728 303.91417 -1189.60342 -0.05916 0.00000 0.00000 0.00000 1 + H -0.84775 -0.00789 0.67755 -0.01279 0.00783 0.00458 -774.10819 -678.44193 -593.30592 -0.02427 0.00000 0.00000 0.00000 1 + H 0.33175 -1.01220 -0.02093 0.01293 -0.01659 -0.00393 -1089.85159 -2698.72884 -358.66817 -0.01550 0.00000 0.00000 0.00000 1 +5 +time= 156.000 (fs) Energy= -8.21330 (Hartree) Temperature= 580.743 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01108 -0.00012 -0.00097 0.00443 -0.00353 -0.00551 1267.02730 667.76385 1304.45354 0.13638 0.00000 0.00000 0.00000 1 + H -0.25945 0.33855 -1.00931 -0.00902 -0.00441 -0.00189 1987.81912 2110.48283 308.71807 -0.03340 0.00000 0.00000 0.00000 1 + H 0.75348 0.71024 0.31934 0.00417 -0.00483 0.00883 -2338.74557 -153.17501 -1108.05189 -0.03413 0.00000 0.00000 0.00000 1 + H -0.85950 -0.00772 0.67507 -0.00733 0.00817 0.00129 -1175.38298 16.49283 -248.87296 -0.02993 0.00000 0.00000 0.00000 1 + H 0.32950 -1.04426 -0.02526 0.00772 0.00464 -0.00271 -225.18945 -3205.80260 -432.80772 -0.03891 0.00000 0.00000 0.00000 1 +5 +time= 157.000 (fs) Energy= -8.21087 (Hartree) Temperature= 584.623 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00294 0.00738 0.01196 -0.01907 -0.03192 -0.01896 1402.27053 750.00169 1292.14476 0.13830 0.00000 0.00000 0.00000 1 + H -0.24284 0.35845 -1.00705 -0.00799 -0.00795 0.00402 1661.25629 1989.77971 225.93973 -0.03811 0.00000 0.00000 0.00000 1 + H 0.73332 0.70729 0.31271 0.02299 0.00969 0.01874 -2016.42227 -294.33300 -663.09673 -0.00428 0.00000 0.00000 0.00000 1 + H -0.87369 -0.00257 0.67332 0.00035 0.00792 -0.00297 -1419.20466 515.22557 -174.88419 -0.03819 0.00000 0.00000 0.00000 1 + H 0.33222 -1.07306 -0.03082 0.00370 0.02235 -0.00082 272.06940 -2880.83030 -555.88728 -0.05772 0.00000 0.00000 0.00000 1 +5 +time= 158.000 (fs) Energy= -8.20755 (Hartree) Temperature= 385.220 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01552 0.01196 0.02299 -0.03818 -0.04940 -0.02864 1257.43210 457.97770 1103.42668 0.13742 0.00000 0.00000 0.00000 1 + H -0.23082 0.37282 -1.00391 -0.00656 -0.01030 0.00831 1202.08775 1437.56934 313.37615 -0.04084 0.00000 0.00000 0.00000 1 + H 0.72381 0.70751 0.31420 0.03543 0.01986 0.02517 -950.31040 21.83891 148.79276 0.01603 0.00000 0.00000 0.00000 1 + H -0.88837 0.00487 0.66900 0.00763 0.00717 -0.00617 -1467.61567 744.20231 -431.35209 -0.04506 0.00000 0.00000 0.00000 1 + H 0.33610 -1.09248 -0.03789 0.00160 0.03274 0.00128 388.39288 -1941.51555 -706.78638 -0.06755 0.00000 0.00000 0.00000 1 +5 +time= 159.000 (fs) Energy= -8.20708 (Hartree) Temperature= 187.474 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02393 0.01082 0.03069 -0.04190 -0.04716 -0.03074 841.55457 -113.17732 770.44173 0.14230 0.00000 0.00000 0.00000 1 + H -0.22460 0.37845 -0.99883 -0.00488 -0.01090 0.01007 621.96052 563.17155 508.53021 -0.04040 0.00000 0.00000 0.00000 1 + H 0.72918 0.71383 0.32593 0.03296 0.01700 0.02455 536.41297 631.97232 1173.56544 0.01393 0.00000 0.00000 0.00000 1 + H -0.90186 0.01217 0.65951 0.01251 0.00597 -0.00714 -1349.20974 729.55334 -949.17205 -0.04771 0.00000 0.00000 0.00000 1 + H 0.33820 -1.09945 -0.04646 0.00121 0.03513 0.00317 209.75337 -697.35090 -857.79408 -0.06812 0.00000 0.00000 0.00000 1 +5 +time= 160.000 (fs) Energy= -8.20954 (Hartree) Temperature= 195.405 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02701 0.00339 0.03445 -0.03114 -0.02681 -0.02547 307.47311 -743.71853 375.75991 0.15140 0.00000 0.00000 0.00000 1 + H -0.22438 0.37436 -0.99146 -0.00313 -0.00960 0.00892 21.87000 -409.26717 737.35464 -0.03688 0.00000 0.00000 0.00000 1 + H 0.74717 0.72416 0.34708 0.01773 0.00265 0.01749 1799.20704 1032.81084 2115.19547 -0.00829 0.00000 0.00000 0.00000 1 + H -0.91280 0.01804 0.64384 0.01404 0.00438 -0.00558 -1093.57483 587.33894 -1567.20488 -0.04586 0.00000 0.00000 0.00000 1 + H 0.33729 -1.09349 -0.05615 0.00239 0.02950 0.00455 -90.75477 596.31498 -968.38890 -0.06038 0.00000 0.00000 0.00000 1 +5 +time= 161.000 (fs) Energy= -8.21176 (Hartree) Temperature= 342.569 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02551 -0.00850 0.03462 -0.01562 0.00196 -0.01636 -150.33068 -1188.34937 17.21004 0.15451 0.00000 0.00000 0.00000 1 + H -0.22898 0.36219 -0.98222 -0.00151 -0.00658 0.00494 -460.14790 -1216.86635 924.00929 -0.03143 0.00000 0.00000 0.00000 1 + H 0.77061 0.73244 0.37432 -0.00043 -0.01358 0.00796 2343.84436 828.48089 2723.79598 -0.03674 0.00000 0.00000 0.00000 1 + H -0.92010 0.02272 0.62290 0.01219 0.00254 -0.00179 -730.45589 468.11819 -2094.22763 -0.04113 0.00000 0.00000 0.00000 1 + H 0.33428 -1.07635 -0.06612 0.00527 0.01579 0.00516 -301.34552 1713.60452 -996.91429 -0.04520 0.00000 0.00000 0.00000 1 +5 +time= 162.000 (fs) Energy= -8.21159 (Hartree) Temperature= 424.794 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02125 -0.02142 0.03224 -0.00267 0.03118 -0.00646 -425.52170 -1292.64637 -238.80594 0.14601 0.00000 0.00000 0.00000 1 + H -0.23642 0.34565 -0.97242 -0.00016 -0.00232 -0.00127 -744.22561 -1654.50765 979.42273 -0.02556 0.00000 0.00000 0.00000 1 + H 0.79174 0.73291 0.40360 -0.01446 -0.02479 -0.00075 2113.13115 46.48818 2928.26755 -0.06050 0.00000 0.00000 0.00000 1 + H -0.92350 0.02752 0.59920 0.00751 0.00059 0.00354 -339.98755 479.55767 -2369.87258 -0.03538 0.00000 0.00000 0.00000 1 + H 0.33176 -1.05258 -0.07542 0.00970 -0.00453 0.00487 -251.57514 2377.54575 -930.59273 -0.02458 0.00000 0.00000 0.00000 1 +5 +time= 163.000 (fs) Energy= -8.20958 (Hartree) Temperature= 349.926 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01606 -0.03157 0.02855 0.00604 0.05401 0.00204 -518.80653 -1014.58310 -368.21234 0.13044 0.00000 0.00000 0.00000 1 + H -0.24476 0.32944 -0.96427 0.00099 0.00227 -0.00821 -833.68370 -1620.81945 814.69170 -0.02047 0.00000 0.00000 0.00000 1 + H 0.80494 0.72265 0.43150 -0.02245 -0.02933 -0.00726 1319.96576 -1026.01896 2789.58734 -0.07560 0.00000 0.00000 0.00000 1 + H -0.92402 0.03408 0.57622 0.00123 -0.00140 0.00930 -51.94950 656.49659 -2297.82967 -0.02968 0.00000 0.00000 0.00000 1 + H 0.33320 -1.02956 -0.08335 0.01415 -0.02547 0.00403 144.26092 2302.34039 -792.88818 -0.00469 0.00000 0.00000 0.00000 1 +5 +time= 164.000 (fs) Energy= -8.20834 (Hartree) Temperature= 211.871 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01128 -0.03564 0.02476 0.01174 0.06155 0.00678 -478.47320 -407.37044 -379.44130 0.11907 0.00000 0.00000 0.00000 1 + H -0.25245 0.31818 -0.96035 0.00225 0.00602 -0.01351 -769.26567 -1125.64919 391.97978 -0.01730 0.00000 0.00000 0.00000 1 + H 0.80724 0.70178 0.45563 -0.02456 -0.02772 -0.01107 230.45815 -2086.87509 2413.18054 -0.08096 0.00000 0.00000 0.00000 1 + H -0.92378 0.04379 0.55763 -0.00466 -0.00343 0.01404 24.47654 970.90360 -1858.98822 -0.02471 0.00000 0.00000 0.00000 1 + H 0.34177 -1.01524 -0.08949 0.01522 -0.03639 0.00368 856.40715 1431.64471 -613.26742 0.00390 0.00000 0.00000 0.00000 1 +5 +time= 165.000 (fs) Energy= -8.20975 (Hartree) Temperature= 192.362 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00778 -0.03196 0.02165 0.01444 0.04880 0.00563 -349.71052 368.09374 -311.38079 0.11967 0.00000 0.00000 0.00000 1 + H -0.25823 0.31510 -0.96268 0.00401 0.00793 -0.01486 -577.94258 -308.51485 -232.25647 -0.01746 0.00000 0.00000 0.00000 1 + H 0.79826 0.67247 0.47472 -0.02079 -0.02050 -0.01163 -898.35066 -2930.68560 1908.93032 -0.07532 0.00000 0.00000 0.00000 1 + H -0.92502 0.05702 0.54636 -0.00792 -0.00553 0.01629 -124.69177 1322.87675 -1127.01829 -0.02181 0.00000 0.00000 0.00000 1 + H 0.35863 -1.01363 -0.09340 0.01026 -0.03065 0.00453 1685.98282 160.55484 -391.52874 -0.00508 0.00000 0.00000 0.00000 1 +5 +time= 166.000 (fs) Energy= -8.21226 (Hartree) Temperature= 335.579 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00606 -0.02129 0.01933 0.01073 0.02138 -0.00155 -171.92539 1067.37574 -231.97936 0.12820 0.00000 0.00000 0.00000 1 + H -0.26085 0.32089 -0.97175 0.00634 0.00774 -0.01139 -262.26006 578.78639 -907.39958 -0.02201 0.00000 0.00000 0.00000 1 + H 0.78022 0.63805 0.48865 -0.01065 -0.00802 -0.00815 -1803.70235 -3442.86760 1393.06682 -0.05743 0.00000 0.00000 0.00000 1 + H -0.92899 0.07250 0.54367 -0.00713 -0.00765 0.01516 -396.74180 1547.94512 -268.65256 -0.02287 0.00000 0.00000 0.00000 1 + H 0.38172 -1.02215 -0.09452 0.00074 -0.01342 0.00592 2308.98557 -851.34003 -112.19830 -0.02590 0.00000 0.00000 0.00000 1 +5 +time= 167.000 (fs) Energy= -8.21274 (Hartree) Temperature= 475.508 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00592 -0.00657 0.01713 -0.00205 -0.00977 -0.01292 -14.06817 1472.13104 -219.91582 0.13462 0.00000 0.00000 0.00000 1 + H -0.25922 0.33364 -0.98625 0.00877 0.00609 -0.00437 162.85357 1275.81131 -1449.78963 -0.03022 0.00000 0.00000 0.00000 1 + H 0.75808 0.60283 0.49876 0.00528 0.00837 -0.00036 -2214.76268 -3521.65097 1010.51795 -0.02904 0.00000 0.00000 0.00000 1 + H -0.93534 0.08738 0.54864 -0.00272 -0.00950 0.01101 -634.61278 1487.60108 496.23640 -0.02838 0.00000 0.00000 0.00000 1 + H 0.40630 -1.03410 -0.09254 -0.00924 0.00483 0.00667 2458.71382 -1195.76262 197.82346 -0.04699 0.00000 0.00000 0.00000 1 +5 +time= 168.000 (fs) Energy= -8.21046 (Hartree) Temperature= 447.284 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00609 0.00827 0.01374 -0.01925 -0.03511 -0.02421 16.48003 1484.03092 -338.60052 0.13539 0.00000 0.00000 0.00000 1 + H -0.25289 0.34992 -1.00355 0.01059 0.00401 0.00356 633.39175 1627.87310 -1730.40891 -0.03913 0.00000 0.00000 0.00000 1 + H 0.73892 0.57225 0.50803 0.02218 0.02406 0.00925 -1916.01287 -3057.71405 927.19083 0.00072 0.00000 0.00000 0.00000 1 + H -0.94264 0.09810 0.55836 0.00325 -0.01064 0.00520 -729.81498 1072.20751 972.70973 -0.03611 0.00000 0.00000 0.00000 1 + H 0.42673 -1.04316 -0.08794 -0.01675 0.01771 0.00622 2042.45681 -906.05200 460.49795 -0.06087 0.00000 0.00000 0.00000 1 +5 +time= 169.000 (fs) Energy= -8.20823 (Hartree) Temperature= 297.142 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00449 0.01964 0.00768 -0.02906 -0.04694 -0.02801 -159.22241 1136.42533 -606.19214 0.13717 0.00000 0.00000 0.00000 1 + H -0.24231 0.36615 -1.02078 0.01117 0.00229 0.00983 1058.45324 1622.52019 -1722.92084 -0.04522 0.00000 0.00000 0.00000 1 + H 0.72971 0.55149 0.52018 0.03028 0.03169 0.01415 -920.64616 -2075.74850 1214.82928 0.01632 0.00000 0.00000 0.00000 1 + H -0.94930 0.10156 0.56898 0.00843 -0.01074 -0.00066 -666.21018 345.59503 1061.24471 -0.04255 0.00000 0.00000 0.00000 1 + H 0.43795 -1.04554 -0.08195 -0.02080 0.02375 0.00469 1121.67539 -237.03626 599.02084 -0.06572 0.00000 0.00000 0.00000 1 +5 +time= 170.000 (fs) Energy= -8.20879 (Hartree) Temperature= 236.662 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00048 0.02536 -0.00190 -0.02360 -0.04273 -0.01915 -497.22270 572.25292 -957.50784 0.14577 0.00000 0.00000 0.00000 1 + H -0.22840 0.37980 -1.03553 0.01026 0.00136 0.01291 1390.20140 1364.73057 -1474.68803 -0.04678 0.00000 0.00000 0.00000 1 + H 0.73323 0.54263 0.53693 0.02344 0.02770 0.00919 351.76949 -886.28962 1675.76349 0.00889 0.00000 0.00000 0.00000 1 + H -0.95399 0.09602 0.57691 0.01126 -0.00968 -0.00536 -469.09789 -553.76781 793.41983 -0.04551 0.00000 0.00000 0.00000 1 + H 0.43674 -1.03992 -0.07600 -0.02135 0.02335 0.00244 -120.43623 561.63306 594.56554 -0.06238 0.00000 0.00000 0.00000 1 +5 +time= 171.000 (fs) Energy= -8.21104 (Hartree) Temperature= 348.726 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00880 0.02527 -0.01439 -0.00784 -0.02740 -0.00132 -832.29836 -8.80462 -1249.42257 0.15563 0.00000 0.00000 0.00000 1 + H -0.21183 0.39007 -1.04605 0.00803 0.00134 0.01239 1657.63063 1027.29307 -1052.17955 -0.04449 0.00000 0.00000 0.00000 1 + H 0.74591 0.54336 0.55609 0.00711 0.01673 -0.00258 1268.21098 73.03745 1915.25726 -0.01416 0.00000 0.00000 0.00000 1 + H -0.95551 0.08167 0.58008 0.01107 -0.00749 -0.00824 -152.19129 -1434.57289 316.53491 -0.04495 0.00000 0.00000 0.00000 1 + H 0.42265 -1.02685 -0.07099 -0.01835 0.01679 -0.00019 -1409.14515 1306.46200 501.77791 -0.05204 0.00000 0.00000 0.00000 1 +5 +time= 172.000 (fs) Energy= -8.21230 (Hartree) Temperature= 484.634 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01887 0.02089 -0.02786 0.00820 -0.00744 0.01737 -1006.54020 -438.28127 -1347.33364 0.15725 0.00000 0.00000 0.00000 1 + H -0.19272 0.39784 -1.05140 0.00492 0.00213 0.00880 1910.68642 777.50069 -535.23815 -0.04037 0.00000 0.00000 0.00000 1 + H 0.76067 0.54917 0.57304 -0.00900 0.00544 -0.01419 1476.43984 580.64999 1695.27361 -0.03909 0.00000 0.00000 0.00000 1 + H -0.95300 0.06048 0.57825 0.00778 -0.00439 -0.00900 250.90574 -2119.35101 -182.17776 -0.04200 0.00000 0.00000 0.00000 1 + H 0.39810 -1.00868 -0.06699 -0.01182 0.00418 -0.00287 -2454.63856 1817.14288 399.51856 -0.03578 0.00000 0.00000 0.00000 1 +5 +time= 173.000 (fs) Energy= -8.21149 (Hartree) Temperature= 490.702 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02858 0.01463 -0.03990 0.01947 0.01330 0.03135 -971.16287 -626.03696 -1203.40753 0.14792 0.00000 0.00000 0.00000 1 + H -0.17119 0.40510 -1.05171 0.00145 0.00331 0.00340 2153.56644 726.08250 -30.58347 -0.03640 0.00000 0.00000 0.00000 1 + H 0.77101 0.55609 0.58372 -0.01986 -0.00299 -0.02162 1034.04513 692.29476 1067.86060 -0.05802 0.00000 0.00000 0.00000 1 + H -0.94665 0.03556 0.57271 0.00174 -0.00071 -0.00771 634.89123 -2491.62398 -554.19965 -0.03750 0.00000 0.00000 0.00000 1 + H 0.36775 -0.99002 -0.06370 -0.00266 -0.01294 -0.00532 -3035.88156 1866.80646 329.23502 -0.01601 0.00000 0.00000 0.00000 1 +5 +time= 174.000 (fs) Energy= -8.20956 (Hartree) Temperature= 359.557 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03624 0.00918 -0.04844 0.02636 0.03005 0.03855 -766.19593 -544.55416 -854.32800 0.13329 0.00000 0.00000 0.00000 1 + H -0.14771 0.41426 -1.04816 -0.00194 0.00417 -0.00203 2347.94904 915.82763 355.15276 -0.03376 0.00000 0.00000 0.00000 1 + H 0.77281 0.56181 0.58594 -0.02473 -0.00814 -0.02415 179.72011 571.93954 222.12557 -0.06893 0.00000 0.00000 0.00000 1 + H -0.93821 0.01057 0.56556 -0.00599 0.00307 -0.00494 843.87424 -2499.63483 -715.20144 -0.03178 0.00000 0.00000 0.00000 1 + H 0.33731 -0.97745 -0.06084 0.00647 -0.02914 -0.00732 -3043.71773 1256.48454 285.72851 0.00118 0.00000 0.00000 0.00000 1 +5 +time= 175.000 (fs) Energy= -8.20864 (Hartree) Temperature= 211.103 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04075 0.00693 -0.05224 0.03082 0.03525 0.03861 -450.94851 -224.86276 -379.95564 0.12300 0.00000 0.00000 0.00000 1 + H -0.12313 0.42743 -1.04247 -0.00494 0.00395 -0.00566 2457.20003 1316.70118 569.06921 -0.03291 0.00000 0.00000 0.00000 1 + H 0.76448 0.56548 0.57941 -0.02406 -0.01011 -0.02207 -832.87032 366.65331 -652.81567 -0.07125 0.00000 0.00000 0.00000 1 + H -0.93068 -0.01097 0.55911 -0.01340 0.00641 -0.00199 753.61827 -2153.36959 -644.58087 -0.02574 0.00000 0.00000 0.00000 1 + H 0.31210 -0.97728 -0.05845 0.01174 -0.03548 -0.00879 -2520.61026 17.45651 239.49655 0.00690 0.00000 0.00000 0.00000 1 +5 +time= 176.000 (fs) Energy= -8.20984 (Hartree) Temperature= 187.631 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04141 0.00909 -0.05097 0.03185 0.02456 0.03213 -66.09037 215.28835 127.37804 0.12254 0.00000 0.00000 0.00000 1 + H -0.09844 0.44548 -1.03609 -0.00751 0.00216 -0.00644 2469.78653 1805.37301 637.22026 -0.03391 0.00000 0.00000 0.00000 1 + H 0.74687 0.56711 0.56549 -0.01780 -0.00859 -0.01539 -1761.20941 163.22456 -1392.52534 -0.06366 0.00000 0.00000 0.00000 1 + H -0.92718 -0.02640 0.55516 -0.01787 0.00895 -0.00053 349.85459 -1543.44207 -395.81855 -0.02178 0.00000 0.00000 0.00000 1 + H 0.29524 -0.99163 -0.05691 0.01149 -0.02710 -0.00967 -1686.54023 -1435.14809 153.63262 -0.00319 0.00000 0.00000 0.00000 1 +5 +time= 177.000 (fs) Energy= -8.21153 (Hartree) Temperature= 298.943 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03793 0.01495 -0.04518 0.02505 0.00205 0.01994 347.79397 586.57018 578.93488 0.12794 0.00000 0.00000 0.00000 1 + H -0.07463 0.46730 -1.02971 -0.00965 -0.00102 -0.00456 2380.72279 2181.51034 638.15197 -0.03667 0.00000 0.00000 0.00000 1 + H 0.72330 0.56721 0.54716 -0.00558 -0.00293 -0.00390 -2356.86178 10.15510 -1832.51087 -0.04482 0.00000 0.00000 0.00000 1 + H -0.92967 -0.03473 0.55411 -0.01748 0.01061 -0.00166 -248.86972 -832.87531 -104.09439 -0.02266 0.00000 0.00000 0.00000 1 + H 0.28683 -1.01662 -0.05695 0.00780 -0.00883 -0.00969 -840.22166 -2499.23837 -4.41216 -0.02379 0.00000 0.00000 0.00000 1 +5 +time= 178.000 (fs) Energy= -8.21117 (Hartree) Temperature= 399.280 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03086 0.02211 -0.03622 0.00858 -0.02363 0.00371 707.55212 715.29436 895.88290 0.13127 0.00000 0.00000 0.00000 1 + H -0.05303 0.48982 -1.02324 -0.01126 -0.00480 -0.00120 2160.42699 2252.60671 647.11851 -0.04047 0.00000 0.00000 0.00000 1 + H 0.69954 0.56708 0.52925 0.01139 0.00655 0.01129 -2376.56664 -12.62597 -1791.50973 -0.01688 0.00000 0.00000 0.00000 1 + H -0.93821 -0.03662 0.55459 -0.01239 0.01152 -0.00494 -854.34233 -189.24057 47.66120 -0.02881 0.00000 0.00000 0.00000 1 + H 0.28482 -1.04475 -0.05944 0.00383 0.01026 -0.00869 -201.19907 -2812.85222 -248.22634 -0.04511 0.00000 0.00000 0.00000 1 +5 +time= 179.000 (fs) Energy= -8.20876 (Hartree) Temperature= 358.528 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02191 0.02731 -0.02604 -0.01146 -0.04398 -0.01194 894.29246 520.57031 1017.45012 0.13114 0.00000 0.00000 0.00000 1 + H -0.03547 0.50903 -1.01631 -0.01214 -0.00819 0.00220 1755.93048 1920.23996 692.89223 -0.04360 0.00000 0.00000 0.00000 1 + H 0.68288 0.56922 0.51793 0.02721 0.01607 0.02544 -1666.06207 213.83272 -1131.24537 0.00991 0.00000 0.00000 0.00000 1 + H -0.95135 -0.03381 0.55368 -0.00471 0.01176 -0.00871 -1314.37202 281.75170 -90.75282 -0.03726 0.00000 0.00000 0.00000 1 + H 0.28620 -1.06879 -0.06515 0.00120 0.02429 -0.00683 137.40970 -2404.04509 -571.16863 -0.06019 0.00000 0.00000 0.00000 1 +5 +time= 180.000 (fs) Energy= -8.20740 (Hartree) Temperature= 233.102 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01358 0.02765 -0.01674 -0.02308 -0.05058 -0.01948 833.58655 34.03552 930.54138 0.13474 0.00000 0.00000 0.00000 1 + H -0.02402 0.52115 -1.00869 -0.01207 -0.01038 0.00457 1144.26963 1212.68154 762.17361 -0.04427 0.00000 0.00000 0.00000 1 + H 0.67947 0.57623 0.51876 0.03218 0.01838 0.03083 -340.91834 700.67389 82.14747 0.01988 0.00000 0.00000 0.00000 1 + H -0.96696 -0.02824 0.54810 0.00292 0.01129 -0.01127 -1560.23492 556.69338 -558.63949 -0.04392 0.00000 0.00000 0.00000 1 + H 0.28802 -1.08392 -0.07461 0.00011 0.03129 -0.00454 182.22670 -1512.70913 -946.31854 -0.06643 0.00000 0.00000 0.00000 1 +5 +time= 181.000 (fs) Energy= -8.20910 (Hartree) Temperature= 212.986 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00776 0.02164 -0.00966 -0.02044 -0.04005 -0.01553 582.16167 -601.43774 708.00544 0.14583 0.00000 0.00000 0.00000 1 + H -0.02009 0.52391 -1.00025 -0.01097 -0.01088 0.00534 393.64215 275.38055 844.10750 -0.04192 0.00000 0.00000 0.00000 1 + H 0.69034 0.58802 0.53333 0.02250 0.00997 0.02422 1086.77446 1179.02840 1457.13287 0.00650 0.00000 0.00000 0.00000 1 + H -0.98269 -0.02138 0.53553 0.00855 0.01002 -0.01169 -1572.92739 686.13103 -1256.60512 -0.04657 0.00000 0.00000 0.00000 1 + H 0.28833 -1.08790 -0.08774 0.00042 0.03097 -0.00225 31.09473 -398.69825 -1312.97545 -0.06383 0.00000 0.00000 0.00000 1 +5 +time= 182.000 (fs) Energy= -8.21193 (Hartree) Temperature= 347.585 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00474 0.00988 -0.00480 -0.00981 -0.01754 -0.00504 301.21064 -1175.78335 485.67780 0.15670 0.00000 0.00000 0.00000 1 + H -0.02352 0.51721 -0.99077 -0.00892 -0.00958 0.00433 -343.21818 -669.22230 947.93189 -0.03743 0.00000 0.00000 0.00000 1 + H 0.71031 0.60063 0.55823 0.00539 -0.00397 0.01091 1997.53603 1260.81293 2490.41152 -0.02032 0.00000 0.00000 0.00000 1 + H -0.99618 -0.01367 0.51562 0.01125 0.00797 -0.00981 -1349.10254 770.52313 -1990.82688 -0.04558 0.00000 0.00000 0.00000 1 + H 0.28688 -1.08073 -0.10357 0.00209 0.02319 -0.00033 -145.24933 716.87948 -1582.63452 -0.05337 0.00000 0.00000 0.00000 1 +5 +time= 183.000 (fs) Energy= -8.21317 (Hartree) Temperature= 487.782 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00350 -0.00520 -0.00108 0.00022 0.00944 0.00560 124.18806 -1508.20493 371.86613 0.15790 0.00000 0.00000 0.00000 1 + H -0.03271 0.50320 -0.98009 -0.00612 -0.00665 0.00166 -918.82174 -1401.16065 1067.87193 -0.03221 0.00000 0.00000 0.00000 1 + H 0.73157 0.60868 0.58757 -0.01007 -0.01623 -0.00205 2126.27236 804.90873 2933.87228 -0.04667 0.00000 0.00000 0.00000 1 + H -1.00549 -0.00465 0.48995 0.01086 0.00527 -0.00600 -931.62884 902.31120 -2567.37479 -0.04253 0.00000 0.00000 0.00000 1 + H 0.28509 -1.06475 -0.12049 0.00515 0.00823 0.00083 -178.84765 1598.05319 -1692.24765 -0.03649 0.00000 0.00000 0.00000 1 +5 +time= 184.000 (fs) Energy= -8.21218 (Hartree) Temperature= 499.288 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00269 -0.02026 0.00289 0.00609 0.03535 0.01335 81.77680 -1505.85403 397.42633 0.14809 0.00000 0.00000 0.00000 1 + H -0.04535 0.48554 -0.96857 -0.00285 -0.00264 -0.00216 -1263.88521 -1765.83026 1151.72285 -0.02734 0.00000 0.00000 0.00000 1 + H 0.74744 0.60836 0.61592 -0.01996 -0.02357 -0.01131 1587.05263 -31.31669 2834.76177 -0.06562 0.00000 0.00000 0.00000 1 + H -1.00990 0.00660 0.46134 0.00769 0.00212 -0.00083 -440.62869 1124.50747 -2860.60350 -0.03849 0.00000 0.00000 0.00000 1 + H 0.28540 -1.04509 -0.13698 0.00903 -0.01125 0.00098 30.93404 1965.82135 -1649.44566 -0.01664 0.00000 0.00000 0.00000 1 +5 +time= 185.000 (fs) Energy= -8.21030 (Hartree) Temperature= 385.999 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00133 -0.03184 0.00827 0.00893 0.05330 0.01685 135.37479 -1157.74788 538.01427 0.13425 0.00000 0.00000 0.00000 1 + H -0.05911 0.46861 -0.95727 0.00061 0.00159 -0.00610 -1375.87580 -1693.96309 1130.42722 -0.02331 0.00000 0.00000 0.00000 1 + H 0.75377 0.59847 0.63955 -0.02401 -0.02571 -0.01624 632.87038 -989.81667 2363.15228 -0.07580 0.00000 0.00000 0.00000 1 + H -1.01024 0.02090 0.43318 0.00260 -0.00124 0.00485 -33.77331 1430.87472 -2816.31315 -0.03373 0.00000 0.00000 0.00000 1 + H 0.29044 -1.02896 -0.15215 0.01185 -0.02796 0.00066 504.07518 1613.58838 -1516.19069 -0.00140 0.00000 0.00000 0.00000 1 +5 +time= 186.000 (fs) Energy= -8.20970 (Hartree) Temperature= 274.773 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00107 -0.03721 0.01571 0.01036 0.05518 0.01416 240.09402 -537.62551 743.82028 0.12599 0.00000 0.00000 0.00000 1 + H -0.07189 0.45645 -0.94761 0.00406 0.00500 -0.00873 -1278.17587 -1215.74923 966.25195 -0.02068 0.00000 0.00000 0.00000 1 + H 0.74896 0.57991 0.65654 -0.02253 -0.02295 -0.01676 -481.04939 -1855.50404 1699.60399 -0.07673 0.00000 0.00000 0.00000 1 + H -1.00861 0.03860 0.40876 -0.00282 -0.00456 0.00994 162.23737 1769.90848 -2441.72168 -0.02873 0.00000 0.00000 0.00000 1 + H 0.30199 -1.02259 -0.16562 0.01090 -0.03269 0.00138 1155.38304 637.23874 -1347.80555 0.00015 0.00000 0.00000 0.00000 1 +5 +time= 187.000 (fs) Energy= -8.21080 (Hartree) Temperature= 290.161 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00477 -0.03542 0.02513 0.00906 0.03933 0.00346 369.97127 179.75932 942.21737 0.12655 0.00000 0.00000 0.00000 1 + H -0.08180 0.45165 -0.94085 0.00736 0.00679 -0.00884 -990.87701 -480.06265 676.24655 -0.02060 0.00000 0.00000 0.00000 1 + H 0.73393 0.55495 0.66669 -0.01523 -0.01528 -0.01222 -1502.73425 -2495.89089 1014.64989 -0.06690 0.00000 0.00000 0.00000 1 + H -1.00751 0.05895 0.39064 -0.00654 -0.00769 0.01344 110.78707 2034.57519 -1812.29944 -0.02515 0.00000 0.00000 0.00000 1 + H 0.31978 -1.02741 -0.17702 0.00534 -0.02310 0.00413 1779.20199 -482.70583 -1140.15718 -0.01390 0.00000 0.00000 0.00000 1 +5 +time= 188.000 (fs) Energy= -8.21146 (Hartree) Temperature= 390.247 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00972 -0.02773 0.03549 0.00095 0.01294 -0.01491 495.02361 768.49865 1036.03813 0.12976 0.00000 0.00000 0.00000 1 + H -0.08721 0.45445 -0.93764 0.01029 0.00680 -0.00607 -540.97484 279.86108 320.81068 -0.02399 0.00000 0.00000 0.00000 1 + H 0.71229 0.52673 0.67162 -0.00178 -0.00288 -0.00188 -2164.86267 -2822.26113 492.88222 -0.04500 0.00000 0.00000 0.00000 1 + H -1.00874 0.07977 0.37993 -0.00696 -0.01048 0.01476 -123.41707 2081.73005 -1070.93550 -0.02520 0.00000 0.00000 0.00000 1 + H 0.34108 -1.03936 -0.18559 -0.00253 -0.00628 0.00804 2129.93259 -1194.36946 -856.92395 -0.03558 0.00000 0.00000 0.00000 1 +5 +time= 189.000 (fs) Energy= -8.20973 (Hartree) Temperature= 402.441 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01516 -0.01716 0.04472 -0.01478 -0.01402 -0.03706 544.13924 1057.48373 922.91494 0.12886 0.00000 0.00000 0.00000 1 + H -0.08710 0.46294 -0.93793 0.01256 0.00563 -0.00134 10.90119 849.35423 -29.18327 -0.02997 0.00000 0.00000 0.00000 1 + H 0.69022 0.49944 0.67511 0.01566 0.01201 0.01292 -2207.09922 -2729.38863 349.51804 -0.01484 0.00000 0.00000 0.00000 1 + H -1.01294 0.09777 0.37598 -0.00388 -0.01273 0.01401 -420.37966 1800.33368 -395.46864 -0.02931 0.00000 0.00000 0.00000 1 + H 0.36159 -1.05205 -0.19071 -0.00966 0.00920 0.01141 2050.90330 -1269.08521 -511.94777 -0.05475 0.00000 0.00000 0.00000 1 +5 +time= 190.000 (fs) Energy= -8.20695 (Hartree) Temperature= 252.196 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01937 -0.00721 0.05008 -0.03016 -0.03220 -0.05406 420.86259 994.38215 535.52502 0.12660 0.00000 0.00000 0.00000 1 + H -0.08142 0.47414 -0.94122 0.01384 0.00413 0.00370 567.76982 1120.51573 -328.61613 -0.03565 0.00000 0.00000 0.00000 1 + H 0.67524 0.47800 0.68263 0.02931 0.02322 0.02529 -1497.36909 -2144.00973 751.69980 0.00981 0.00000 0.00000 0.00000 1 + H -1.01967 0.10945 0.37658 0.00125 -0.01412 0.01186 -672.56760 1167.70346 60.61752 -0.03505 0.00000 0.00000 0.00000 1 + H 0.37673 -1.06027 -0.19255 -0.01436 0.01903 0.01318 1514.09827 -822.02643 -183.94403 -0.06571 0.00000 0.00000 0.00000 1 +5 +time= 191.000 (fs) Energy= -8.20667 (Hartree) Temperature= 106.275 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02031 -0.00069 0.04909 -0.03358 -0.03491 -0.05501 93.82356 652.62509 -98.74006 0.13212 0.00000 0.00000 0.00000 1 + H -0.07094 0.48529 -0.94678 0.01388 0.00303 0.00741 1047.74966 1114.62780 -556.87176 -0.03824 0.00000 0.00000 0.00000 1 + H 0.67269 0.46589 0.69849 0.02940 0.02396 0.02542 -255.64949 -1210.23920 1585.97176 0.01263 0.00000 0.00000 0.00000 1 + H -1.02780 0.11208 0.37892 0.00637 -0.01437 0.00906 -812.48787 263.43401 233.97925 -0.03931 0.00000 0.00000 0.00000 1 + H 0.38279 -1.06121 -0.19201 -0.01620 0.02230 0.01307 606.01039 -94.14402 54.34507 -0.06720 0.00000 0.00000 0.00000 1 +5 +time= 192.000 (fs) Energy= -8.20942 (Hartree) Temperature= 175.098 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01699 0.00137 0.04091 -0.02337 -0.02345 -0.03850 -332.11988 205.60124 -817.88324 0.14530 0.00000 0.00000 0.00000 1 + H -0.05649 0.49490 -0.95362 0.01267 0.00262 0.00894 1445.29966 960.94388 -683.42062 -0.03722 0.00000 0.00000 0.00000 1 + H 0.68174 0.46256 0.72195 0.01588 0.01500 0.01215 905.71230 -333.53977 2346.22324 -0.00724 0.00000 0.00000 0.00000 1 + H -1.03564 0.10461 0.38081 0.00993 -0.01334 0.00617 -784.77202 -746.63512 188.63509 -0.04081 0.00000 0.00000 0.00000 1 + H 0.37802 -1.05420 -0.18994 -0.01518 0.01917 0.01120 -477.53202 700.75981 206.51294 -0.06004 0.00000 0.00000 0.00000 1 +5 +time= 193.000 (fs) Energy= -8.21213 (Hartree) Temperature= 398.539 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01013 -0.00018 0.02692 -0.00871 -0.00529 -0.01420 -685.30570 -154.55701 -1398.63753 0.15526 0.00000 0.00000 0.00000 1 + H -0.03836 0.50317 -0.96026 0.01041 0.00288 0.00825 1812.87560 826.88234 -664.57411 -0.03430 0.00000 0.00000 0.00000 1 + H 0.69606 0.46398 0.74719 -0.00146 0.00354 -0.00543 1431.75836 141.90794 2523.41127 -0.03488 0.00000 0.00000 0.00000 1 + H -1.04116 0.08795 0.38152 0.01113 -0.01104 0.00355 -552.10965 -1666.53402 71.26333 -0.04034 0.00000 0.00000 0.00000 1 + H 0.36321 -1.04039 -0.18658 -0.01131 0.00994 0.00779 -1480.65812 1381.11499 336.47042 -0.04573 0.00000 0.00000 0.00000 1 +5 +time= 194.000 (fs) Energy= -8.21278 (Hartree) Temperature= 558.084 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00147 -0.00324 0.00997 0.00276 0.01376 0.00859 -865.99451 -306.09902 -1694.88914 0.15480 0.00000 0.00000 0.00000 1 + H -0.01656 0.51156 -0.96522 0.00743 0.00351 0.00591 2180.17647 838.93836 -495.52673 -0.03175 0.00000 0.00000 0.00000 1 + H 0.70821 0.46584 0.76737 -0.01483 -0.00526 -0.01921 1214.59380 186.29500 2018.84769 -0.05729 0.00000 0.00000 0.00000 1 + H -1.04266 0.06455 0.38161 0.00973 -0.00764 0.00142 -149.49796 -2340.04785 8.81970 -0.03903 0.00000 0.00000 0.00000 1 + H 0.34139 -1.02299 -0.18175 -0.00504 -0.00431 0.00332 -2182.66241 1740.32559 482.71220 -0.02673 0.00000 0.00000 0.00000 1 +5 +time= 195.000 (fs) Energy= -8.21182 (Hartree) Temperature= 553.795 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00734 -0.00535 -0.00687 0.01003 0.02957 0.02533 -881.58858 -211.13543 -1684.69119 0.14623 0.00000 0.00000 0.00000 1 + H 0.00863 0.52205 -0.96752 0.00406 0.00398 0.00283 2518.40938 1049.23576 -229.95409 -0.03081 0.00000 0.00000 0.00000 1 + H 0.71278 0.46549 0.77785 -0.02211 -0.01024 -0.02667 457.30383 -35.13110 1047.46434 -0.07046 0.00000 0.00000 0.00000 1 + H -1.03964 0.03776 0.38214 0.00591 -0.00350 -0.00013 302.03344 -2678.74073 53.01148 -0.03697 0.00000 0.00000 0.00000 1 + H 0.31681 -1.00733 -0.17555 0.00215 -0.01976 -0.00132 -2458.05369 1565.76917 620.64773 -0.00799 0.00000 0.00000 0.00000 1 +5 +time= 196.000 (fs) Energy= -8.21098 (Hartree) Temperature= 451.117 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01517 -0.00428 -0.02114 0.01528 0.03642 0.03423 -782.57450 106.37067 -1427.14663 0.13717 0.00000 0.00000 0.00000 1 + H 0.03638 0.53645 -0.96690 0.00054 0.00374 0.00000 2775.45882 1439.76375 62.05248 -0.03151 0.00000 0.00000 0.00000 1 + H 0.70704 0.46205 0.77672 -0.02378 -0.01180 -0.02804 -573.78028 -344.29740 -112.79859 -0.07458 0.00000 0.00000 0.00000 1 + H -1.03314 0.01120 0.38413 0.00041 0.00092 -0.00118 650.01262 -2656.09083 199.09997 -0.03375 0.00000 0.00000 0.00000 1 + H 0.29385 -0.99945 -0.16847 0.00761 -0.02921 -0.00496 -2295.09848 787.78350 707.96188 0.00267 0.00000 0.00000 0.00000 1 +5 +time= 197.000 (fs) Energy= -8.21155 (Hartree) Temperature= 381.882 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02122 0.00126 -0.03132 0.01940 0.02934 0.03454 -605.37367 554.35666 -1017.20596 0.13360 0.00000 0.00000 0.00000 1 + H 0.06553 0.55565 -0.96360 -0.00302 0.00245 -0.00187 2915.43335 1920.59716 330.17778 -0.03343 0.00000 0.00000 0.00000 1 + H 0.69073 0.45576 0.76447 -0.02028 -0.01026 -0.02358 -1631.11354 -628.55585 -1224.93783 -0.06954 0.00000 0.00000 0.00000 1 + H -1.02530 -0.01194 0.38822 -0.00533 0.00508 -0.00211 783.70209 -2313.84373 408.79855 -0.02988 0.00000 0.00000 0.00000 1 + H 0.27578 -1.00299 -0.16115 0.00930 -0.02657 -0.00693 -1806.97353 -353.40827 731.65838 -0.00075 0.00000 0.00000 0.00000 1 +5 +time= 198.000 (fs) Energy= -8.21267 (Hartree) Temperature= 402.759 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02491 0.01098 -0.03696 0.01977 0.00994 0.02660 -368.93547 972.07029 -564.39886 0.13422 0.00000 0.00000 0.00000 1 + H 0.09476 0.57903 -0.95812 -0.00652 0.00015 -0.00255 2922.23896 2337.56328 547.69004 -0.03637 0.00000 0.00000 0.00000 1 + H 0.66599 0.44738 0.74371 -0.01131 -0.00550 -0.01287 -2473.74446 -837.68814 -2076.40837 -0.05415 0.00000 0.00000 0.00000 1 + H -1.01853 -0.02962 0.39436 -0.00955 0.00854 -0.00346 676.74363 -1767.86774 614.50337 -0.02732 0.00000 0.00000 0.00000 1 + H 0.26385 -1.01664 -0.15415 0.00770 -0.01319 -0.00761 -1193.40661 -1365.42814 699.98160 -0.01639 0.00000 0.00000 0.00000 1 +5 +time= 199.000 (fs) Energy= -8.21212 (Hartree) Temperature= 428.945 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02602 0.02288 -0.03875 0.01273 -0.01473 0.01155 -110.76259 1190.33713 -178.96008 0.13275 0.00000 0.00000 0.00000 1 + H 0.12252 0.60426 -0.95115 -0.00975 -0.00273 -0.00225 2776.78160 2522.78600 696.70918 -0.04018 0.00000 0.00000 0.00000 1 + H 0.63744 0.43808 0.71935 0.00306 0.00242 0.00419 -2855.11483 -930.89830 -2435.47477 -0.02833 0.00000 0.00000 0.00000 1 + H -1.01471 -0.04131 0.40155 -0.01094 0.01118 -0.00559 382.23144 -1169.60156 718.60445 -0.02804 0.00000 0.00000 0.00000 1 + H 0.25747 -1.03501 -0.14815 0.00496 0.00365 -0.00771 -638.53167 -1836.94035 599.93111 -0.03620 0.00000 0.00000 0.00000 1 diff --git a/tests/openmx/Methane2.dat b/tests/openmx/Methane2.dat new file mode 100644 index 000000000..f48bb5c31 --- /dev/null +++ b/tests/openmx/Methane2.dat @@ -0,0 +1,68 @@ +# +# File Name +# + +System.CurrrentDirectory ./ # default=./ +System.Name Methane2 +level.of.stdout 1 # default=1 (1-3) +level.of.fileout 1 # default=1 (0-2) + +# +# Definition of Atomic Species +# + +Species.Number 2 + + +# +# Atoms +# + +Atoms.Number 5 +Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU + +Atoms.UnitVectors.Unit Ang # Ang|AU +# + +# +# SCF or Electronic System +# + +scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE +scf.SpinPolarization off # On|Off|NC +scf.ElectronicTemperature 100.0 # default=300 (K) +scf.energycutoff 200.0 # default=150 (Ry) +scf.maxIter 1 # default=40 +scf.EigenvalueSolver cluster # DC|GDC|Cluster|Band +scf.Kgrid 1 1 1 # means n1 x n2 x n3 +scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk +scf.Init.Mixing.Weight 0.30 # default=0.30 +scf.Min.Mixing.Weight 0.001 # default=0.001 +scf.Max.Mixing.Weight 0.400 # default=0.40 +scf.Mixing.History 15 # default=5 +scf.Mixing.StartPulay 4 # default=6 +scf.criterion 1.0e-8 # default=1.0e-6 (Hartree) + +# +# MD or Geometry Optimization +# + +MD.Type opt # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH +MD.Opt.DIIS.History 7 # default=7 +MD.Opt.StartDIIS 5 # default=5 +MD.maxIter 5 # default=1 +MD.TimeStep 1.0 # default=0.5 (fs) +MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) diff --git a/tests/openmx/Methane2.md b/tests/openmx/Methane2.md new file mode 100644 index 000000000..25ddedb84 --- /dev/null +++ b/tests/openmx/Methane2.md @@ -0,0 +1,35 @@ +5 + time= 0.000 (fs) Energy= -8.15440 (Hartree) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.30000 0.00000 0.00000 -0.36382 0.22843 -0.00000 0.00000 0.00000 0.00000 0.17513 0.00000 0.00000 0.00000 0 + H -0.88998 -0.62931 0.00000 0.04918 0.01544 0.00000 0.00000 0.00000 0.00000 -0.07837 0.00000 0.00000 0.00000 0 + H 0.00000 0.62931 -0.88998 0.02120 -0.00206 -0.00338 0.00000 0.00000 0.00000 -0.01532 0.00000 0.00000 0.00000 0 + H 0.00000 0.62931 0.88998 0.02120 -0.00206 0.00338 0.00000 0.00000 0.00000 -0.01532 0.00000 0.00000 0.00000 0 + H 0.88998 -0.62931 0.00000 0.23151 -0.22432 -0.00000 0.00000 0.00000 0.00000 -0.06612 0.00000 0.00000 0.00000 0 +5 + time= 1.000 (fs) Energy= -8.22382 (Hartree) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.21037 0.05628 -0.00000 -0.12208 -0.03279 0.00000 0.00000 0.00000 0.00000 0.18366 0.00000 0.00000 0.00000 0 + H -0.87786 -0.62551 0.00000 0.03791 0.01857 0.00000 0.00000 0.00000 0.00000 -0.08412 0.00000 0.00000 0.00000 0 + H 0.00522 0.62881 -0.89081 0.00960 0.01866 -0.02578 0.00000 0.00000 0.00000 -0.03522 0.00000 0.00000 0.00000 0 + H 0.00522 0.62881 0.89081 0.00960 0.01866 0.02578 0.00000 0.00000 0.00000 -0.03522 0.00000 0.00000 0.00000 0 + H 0.94702 -0.68458 -0.00000 0.04642 -0.02939 -0.00000 0.00000 0.00000 0.00000 -0.02910 0.00000 0.00000 0.00000 0 +5 + time= 2.000 (fs) Energy= -8.24265 (Hartree) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.12898 0.03442 0.00000 -0.04237 -0.04096 0.00000 0.00000 0.00000 0.00000 0.18611 0.00000 0.00000 0.00000 0 + H -0.85259 -0.61313 0.00000 0.01505 0.00643 0.00000 0.00000 0.00000 0.00000 -0.06398 0.00000 0.00000 0.00000 0 + H 0.01162 0.64125 -0.90800 0.00781 0.01155 -0.01439 0.00000 0.00000 0.00000 -0.04343 0.00000 0.00000 0.00000 0 + H 0.01162 0.64125 0.90800 0.00781 0.01155 0.01439 0.00000 0.00000 0.00000 -0.04343 0.00000 0.00000 0.00000 0 + H 0.97796 -0.70417 -0.00000 0.00515 0.00555 -0.00000 0.00000 0.00000 0.00000 -0.03526 0.00000 0.00000 0.00000 0 +5 + time= 3.000 (fs) Energy= -8.24626 (Hartree) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.10073 0.00711 0.00000 -0.01636 -0.00597 0.00000 0.00000 0.00000 0.00000 0.18796 0.00000 0.00000 0.00000 0 + H -0.84256 -0.60884 0.00000 -0.00199 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.05693 0.00000 0.00000 0.00000 0 + H 0.01683 0.64895 -0.91760 0.00694 0.00262 -0.00333 0.00000 0.00000 0.00000 -0.04635 0.00000 0.00000 0.00000 0 + H 0.01683 0.64895 0.91760 0.00694 0.00262 0.00333 0.00000 0.00000 0.00000 -0.04635 0.00000 0.00000 0.00000 0 + H 0.98139 -0.70048 -0.00000 0.00184 0.00495 -0.00000 0.00000 0.00000 0.00000 -0.03833 0.00000 0.00000 0.00000 0 +5 + time= 4.000 (fs) Energy= -8.24682 (Hartree) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.08982 0.00313 0.00000 -0.00704 -0.00134 0.00000 0.00000 0.00000 0.00000 0.19038 0.00000 0.00000 0.00000 0 + H -0.84389 -0.61232 0.00000 -0.00554 -0.00705 0.00000 0.00000 0.00000 0.00000 -0.05558 0.00000 0.00000 0.00000 0 + H 0.02145 0.65069 -0.91982 0.00591 0.00121 -0.00163 0.00000 0.00000 0.00000 -0.04727 0.00000 0.00000 0.00000 0 + H 0.02145 0.65069 0.91982 0.00591 0.00121 0.00163 0.00000 0.00000 0.00000 -0.04727 0.00000 0.00000 0.00000 0 + H 0.98262 -0.69717 -0.00000 -0.00051 0.00564 -0.00000 0.00000 0.00000 0.00000 -0.04026 0.00000 0.00000 0.00000 0 diff --git a/tests/orca/orca.spout b/tests/orca/orca.spout new file mode 100644 index 000000000..7285bb69c --- /dev/null +++ b/tests/orca/orca.spout @@ -0,0 +1,1350 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ###### ,####, + ## ## ## ,#' ## #' '# # #' '# + ## ## ####### ## ,######, #####, # # + '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# + '#######' ## ## '#######' #' '# #####' # '####' + + + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship and core code : Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 5.0.3 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Marcus Kettner : VPT2 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : Initial AUTO-CI + Lucas Lang : DCDCAS + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, + C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT + MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, + LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, + nearIR, NL-DFT gradient (VV10), updates on ESD, + ML-optimized integration grids + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 5.1.0 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.19 NO_AFFINITY VORTEX SINGLE_THREADED + Core in use : VORTEX + Copyright (c) 2011-2014, The OpenBLAS Project + + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: def2-SVP + F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +INFO : the flag for use of the SHARK integral package has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = dopamine.inp +| 1> # avogadro generated ORCA input file +| 2> # Basic Mode +| 3> # +| 4> ! RHF DEF2-SVP SP ENGRAD PAL6 +| 5> +| 6> * xyz 0 1 +| 7> C -1.74744 2.17247 0.03844 +| 8> C -3.05879 1.67227 0.03011 +| 9> C -3.27420 0.28366 -0.00786 +| 10> C -2.17997 -0.58525 -0.03679 +| 11> C -0.64257 1.30482 0.01039 +| 12> C -0.87523 -0.08541 -0.02759 +| 13> H -1.58753 3.24402 0.06795 +| 14> H -0.06231 -0.79687 -0.05066 +| 15> H -2.34094 -1.65578 -0.06624 +| 16> C 0.74327 1.92237 0.02355 +| 17> C 1.91059 0.92572 0.00406 +| 18> H 0.83621 2.54508 0.94024 +| 19> H 0.83328 2.58745 -0.86317 +| 20> N 3.18351 1.63882 0.03702 +| 21> H 1.86317 0.29904 -0.91452 +| 22> H 1.84793 0.26910 0.89940 +| 23> H 3.28398 2.20442 -0.83723 +| 24> H 3.95753 0.93591 0.05242 +| 25> O -4.10991 2.51820 0.05880 +| 26> H -3.99914 3.47933 0.08641 +| 27> O -4.52084 -0.23396 -0.01684 +| 28> H -5.31660 0.31593 0.00260 +| 29> * +| 30> +| 31> +| 32> ****END OF INPUT**** +================================================================================ + + ******************************* + * Energy+Gradient Calculation * + ******************************* + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -1.747440 2.172470 0.038440 + C -3.058790 1.672270 0.030110 + C -3.274200 0.283660 -0.007860 + C -2.179970 -0.585250 -0.036790 + C -0.642570 1.304820 0.010390 + C -0.875230 -0.085410 -0.027590 + H -1.587530 3.244020 0.067950 + H -0.062310 -0.796870 -0.050660 + H -2.340940 -1.655780 -0.066240 + C 0.743270 1.922370 0.023550 + C 1.910590 0.925720 0.004060 + H 0.836210 2.545080 0.940240 + H 0.833280 2.587450 -0.863170 + N 3.183510 1.638820 0.037020 + H 1.863170 0.299040 -0.914520 + H 1.847930 0.269100 0.899400 + H 3.283980 2.204420 -0.837230 + H 3.957530 0.935910 0.052420 + O -4.109910 2.518200 0.058800 + H -3.999140 3.479330 0.086410 + O -4.520840 -0.233960 -0.016840 + H -5.316600 0.315930 0.002600 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -3.302183 4.105373 0.072641 + 1 C 6.0000 0 12.011 -5.780275 3.160132 0.056900 + 2 C 6.0000 0 12.011 -6.187341 0.536040 -0.014853 + 3 C 6.0000 0 12.011 -4.119546 -1.105962 -0.069523 + 4 C 6.0000 0 12.011 -1.214281 2.465752 0.019634 + 5 C 6.0000 0 12.011 -1.653945 -0.161402 -0.052138 + 6 H 1.0000 0 1.008 -2.999997 6.130309 0.128407 + 7 H 1.0000 0 1.008 -0.117749 -1.505866 -0.095734 + 8 H 1.0000 0 1.008 -4.423735 -3.128971 -0.125175 + 9 C 6.0000 0 12.011 1.404577 3.632753 0.044503 + 10 C 6.0000 0 12.011 3.610492 1.749357 0.007672 + 11 H 1.0000 0 1.008 1.580208 4.809504 1.776796 + 12 H 1.0000 0 1.008 1.574671 4.889572 -1.631155 + 13 N 7.0000 0 14.007 6.015962 3.096921 0.069958 + 14 H 1.0000 0 1.008 3.520881 0.565104 -1.728192 + 15 H 1.0000 0 1.008 3.492082 0.508525 1.699620 + 16 H 1.0000 0 1.008 6.205823 4.165750 -1.582135 + 17 H 1.0000 0 1.008 7.478648 1.768614 0.099059 + 18 O 8.0000 0 15.999 -7.766604 4.758708 0.111116 + 19 H 1.0000 0 1.008 -7.557279 6.574981 0.163291 + 20 O 8.0000 0 15.999 -8.543149 -0.442120 -0.031823 + 21 H 1.0000 0 1.008 -10.046918 0.597021 0.004913 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.403534200296 0.00000000 0.00000000 + C 2 1 0 1.405731454119 119.69467915 0.00000000 + C 3 2 1 1.397562458676 119.65269208 0.00000000 + C 1 2 3 1.405112465926 120.96341667 359.95022766 + C 4 3 2 1.397236963868 120.56881911 0.03310535 + H 1 2 3 1.083817997036 119.36465349 180.01105239 + H 6 4 3 1.080530648756 117.82961357 179.98212119 + H 4 3 2 1.082964969101 119.91927013 180.00952472 + C 5 1 2 1.517265202165 117.82077675 180.08269137 + C 10 5 1 1.535033245568 115.48087070 179.48702128 + H 10 5 1 1.112081896175 108.14311161 58.28337101 + H 10 5 1 1.112072643715 108.08511067 301.12822663 + N 11 10 5 1.459425674024 110.22701775 180.75013184 + H 11 10 5 1.112998515363 110.09965629 60.06129676 + H 11 10 5 1.112074554875 109.28628075 300.06689755 + H 14 11 10 1.046093037641 109.21292686 295.47945418 + H 14 11 10 1.045670401465 108.51172994 178.29078442 + O 2 1 3 1.349545825602 120.27793928 179.97865312 + H 19 2 1 0.967885934344 122.27062215 359.94102427 + O 3 2 1 1.349860138829 121.36515946 179.99411110 + H 21 3 2 0.967466228506 122.78835998 359.96510144 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.652295258151 0.00000000 0.00000000 + C 2 1 0 2.656447466124 119.69467915 0.00000000 + C 3 2 1 2.641010301947 119.65269208 0.00000000 + C 1 2 3 2.655277747958 120.96341667 359.95022766 + C 4 3 2 2.640395205903 120.56881911 0.03310535 + H 1 2 3 2.048119193414 119.36465349 180.01105239 + H 6 4 3 2.041907005456 117.82961357 179.98212119 + H 4 3 2 2.046507204231 119.91927013 180.00952472 + C 5 1 2 2.867215704620 117.82077675 180.08269137 + C 10 5 1 2.900792440588 115.48087070 179.48702128 + H 10 5 1 2.101530222262 108.14311161 58.28337101 + H 10 5 1 2.101512737648 108.08511067 301.12822663 + N 11 10 5 2.757914836719 110.22701775 180.75013184 + H 11 10 5 2.103262381497 110.09965629 60.06129676 + H 11 10 5 2.101516349216 109.28628075 300.06689755 + H 14 11 10 1.976829351742 109.21292686 295.47945418 + H 14 11 10 1.976030685116 108.51172994 178.29078442 + O 2 1 3 2.550272015565 120.27793928 179.97865312 + H 19 2 1 1.829039344784 122.27062215 359.94102427 + O 3 2 1 2.550865981484 121.36515946 179.99411110 + H 21 3 2 1.828246215694 122.78835998 359.96510144 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 4 groups of distinct atoms + + Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} + Group 3 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 4 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9C basis set group => 1 +Atom 10C basis set group => 1 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13N basis set group => 3 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18O basis set group => 4 +Atom 19H basis set group => 2 +Atom 20O basis set group => 4 +Atom 21H basis set group => 2 + + + ************************************************************ + * Program running with 6 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file dopamine.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 22 +Number of basis functions ... 209 +Number of shells ... 99 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 99 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 4950 +Shell pairs after pre-screening ... 4240 +Total number of primitive shell pairs ... 17754 +Primitive shell pairs kept ... 10719 + la=0 lb=0: 1342 shell pairs + la=1 lb=0: 1565 shell pairs + la=1 lb=1: 477 shell pairs + la=2 lb=0: 505 shell pairs + la=2 lb=1: 297 shell pairs + la=2 lb=2: 54 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 588.177050698793 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 10.2 MB + + + ************************************************************ + * Program running with 6 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... dopamine + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 82 + Basis Dimension Dim .... 209 + Nuclear Repulsion ENuc .... 588.1770506988 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 20 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 16 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold I (grad. norm) .... 1.000e-05 + Converg. threshold II (energy diff.) .... 1.000e-08 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 0.010 + NR start threshold (gradient norm) .... 0.001 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Orbital update algorithm .... Taylor + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Quad. conv. algorithm .... NR + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.145e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.006 sec + +Time for model grid setup = 0.056 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.1 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -512.6785606370 0.000000000000 0.06655899 0.00255672 0.2552117 0.7000 + 1 -512.8304655551 -0.151904918035 0.04952659 0.00198623 0.1569121 0.7000 + ***Turning on DIIS*** + 2 -512.9226986338 -0.092233078754 0.12575631 0.00459967 0.0869257 0.0000 + 3 -512.2705497676 0.652148866181 0.03917686 0.00093267 0.0484481 0.0000 + 4 -513.1056826882 -0.835132920524 0.00973451 0.00037032 0.0049339 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 5 -513.10705599 -0.0013733061 0.002188 0.002188 0.003146 0.000136 + *** Restarting incremental Fock matrix formation *** + 6 -513.11335895 -0.0063029531 0.000883 0.002078 0.001236 0.000059 + 7 -513.11338221 -0.0000232610 0.000394 0.001652 0.001273 0.000048 + 8 -513.11338799 -0.0000057864 0.000168 0.000347 0.000256 0.000010 + 9 -513.11338870 -0.0000007078 0.000087 0.000187 0.000114 0.000004 + 10 -513.11338883 -0.0000001264 0.000034 0.000200 0.000102 0.000003 + 11 -513.11338887 -0.0000000372 0.000015 0.000034 0.000020 0.000001 + 12 -513.11338887 -0.0000000026 0.000003 0.000003 0.000009 0.000000 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -513.11338887 Eh -13962.52515 eV + +Components: +Nuclear Repulsion : 588.17705070 Eh 16005.11123 eV +Electronic Energy : -1101.29043957 Eh -29967.63639 eV +One Electron Energy: -1866.28873819 Eh -50784.29839 eV +Two Electron Energy: 764.99829862 Eh 20816.66200 eV + +Virial components: +Potential Energy : -1023.69102205 Eh -27856.04888 eV +Kinetic Energy : 510.57763318 Eh 13893.52373 eV +Virial Ratio : 2.00496644 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.8645e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.6874e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.0628e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 8.1082e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.5006e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (dopamine.gbw) **** + **** DENSITY dopamine.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (dopamine.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dopamine.gbw) **** + **** DENSITY dopamine.scfp WAS UPDATED **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.582512 -560.0786 + 1 2.0000 -20.563086 -559.5500 + 2 2.0000 -15.541850 -422.9152 + 3 2.0000 -11.302324 -307.5519 + 4 2.0000 -11.295967 -307.3789 + 5 2.0000 -11.254656 -306.2548 + 6 2.0000 -11.239240 -305.8353 + 7 2.0000 -11.232796 -305.6599 + 8 2.0000 -11.232294 -305.6463 + 9 2.0000 -11.232251 -305.6451 + 10 2.0000 -11.228932 -305.5548 + 11 2.0000 -1.395191 -37.9651 + 12 2.0000 -1.362795 -37.0835 + 13 2.0000 -1.160468 -31.5779 + 14 2.0000 -1.129642 -30.7391 + 15 2.0000 -1.029530 -28.0149 + 16 2.0000 -0.996367 -27.1125 + 17 2.0000 -0.942362 -25.6430 + 18 2.0000 -0.857375 -23.3304 + 19 2.0000 -0.833311 -22.6756 + 20 2.0000 -0.792052 -21.5528 + 21 2.0000 -0.751668 -20.4539 + 22 2.0000 -0.716178 -19.4882 + 23 2.0000 -0.673104 -18.3161 + 24 2.0000 -0.655898 -17.8479 + 25 2.0000 -0.640195 -17.4206 + 26 2.0000 -0.611964 -16.6524 + 27 2.0000 -0.601508 -16.3679 + 28 2.0000 -0.599524 -16.3139 + 29 2.0000 -0.571109 -15.5407 + 30 2.0000 -0.564570 -15.3627 + 31 2.0000 -0.556233 -15.1359 + 32 2.0000 -0.548039 -14.9129 + 33 2.0000 -0.520950 -14.1758 + 34 2.0000 -0.509034 -13.8515 + 35 2.0000 -0.484125 -13.1737 + 36 2.0000 -0.481047 -13.0899 + 37 2.0000 -0.452177 -12.3044 + 38 2.0000 -0.386679 -10.5221 + 39 2.0000 -0.325493 -8.8571 + 40 2.0000 -0.291535 -7.9331 + 41 0.0000 0.133710 3.6384 + 42 0.0000 0.159547 4.3415 + 43 0.0000 0.168061 4.5732 + 44 0.0000 0.175208 4.7676 + 45 0.0000 0.200387 5.4528 + 46 0.0000 0.205803 5.6002 + 47 0.0000 0.220251 5.9933 + 48 0.0000 0.231073 6.2878 + 49 0.0000 0.242508 6.5990 + 50 0.0000 0.258924 7.0457 + 51 0.0000 0.288848 7.8600 + 52 0.0000 0.297917 8.1067 + 53 0.0000 0.308174 8.3858 + 54 0.0000 0.376892 10.2558 + 55 0.0000 0.380369 10.3504 + 56 0.0000 0.383648 10.4396 + 57 0.0000 0.413857 11.2616 + 58 0.0000 0.430964 11.7271 + 59 0.0000 0.460900 12.5417 + 60 0.0000 0.476127 12.9561 + 61 0.0000 0.486023 13.2254 + 62 0.0000 0.511371 13.9151 + 63 0.0000 0.529720 14.4144 + 64 0.0000 0.558811 15.2060 + 65 0.0000 0.600695 16.3458 + 66 0.0000 0.611694 16.6450 + 67 0.0000 0.644990 17.5511 + 68 0.0000 0.653368 17.7790 + 69 0.0000 0.673331 18.3223 + 70 0.0000 0.689943 18.7743 + 71 0.0000 0.700048 19.0493 + 72 0.0000 0.711892 19.3716 + 73 0.0000 0.727853 19.8059 + 74 0.0000 0.747489 20.3402 + 75 0.0000 0.751647 20.4533 + 76 0.0000 0.767100 20.8739 + 77 0.0000 0.778010 21.1707 + 78 0.0000 0.802256 21.8305 + 79 0.0000 0.834012 22.6946 + 80 0.0000 0.837310 22.7844 + 81 0.0000 0.850169 23.1343 + 82 0.0000 0.864490 23.5240 + 83 0.0000 0.870915 23.6988 + 84 0.0000 0.874517 23.7968 + 85 0.0000 0.885971 24.1085 + 86 0.0000 0.901929 24.5427 + 87 0.0000 0.912886 24.8409 + 88 0.0000 0.917862 24.9763 + 89 0.0000 0.929162 25.2838 + 90 0.0000 0.934730 25.4353 + 91 0.0000 0.943223 25.6664 + 92 0.0000 0.956377 26.0243 + 93 0.0000 0.970557 26.4102 + 94 0.0000 0.972744 26.4697 + 95 0.0000 0.998413 27.1682 + 96 0.0000 1.012153 27.5421 + 97 0.0000 1.042090 28.3567 + 98 0.0000 1.043649 28.3991 + 99 0.0000 1.064102 28.9557 + 100 0.0000 1.082027 29.4434 + 101 0.0000 1.093660 29.7600 + 102 0.0000 1.146780 31.2055 + 103 0.0000 1.151814 31.3425 + 104 0.0000 1.170701 31.8564 + 105 0.0000 1.209622 32.9155 + 106 0.0000 1.249923 34.0121 + 107 0.0000 1.277822 34.7713 + 108 0.0000 1.296574 35.2816 + 109 0.0000 1.320432 35.9308 + 110 0.0000 1.328204 36.1423 + 111 0.0000 1.349054 36.7096 + 112 0.0000 1.387070 37.7441 + 113 0.0000 1.432871 38.9904 + 114 0.0000 1.439989 39.1841 + 115 0.0000 1.472463 40.0678 + 116 0.0000 1.491236 40.5786 + 117 0.0000 1.503758 40.9193 + 118 0.0000 1.513240 41.1773 + 119 0.0000 1.522690 41.4345 + 120 0.0000 1.589442 43.2509 + 121 0.0000 1.593834 43.3704 + 122 0.0000 1.610257 43.8173 + 123 0.0000 1.615800 43.9681 + 124 0.0000 1.624293 44.1993 + 125 0.0000 1.641159 44.6582 + 126 0.0000 1.699814 46.2543 + 127 0.0000 1.769031 48.1378 + 128 0.0000 1.794704 48.8364 + 129 0.0000 1.812914 49.3319 + 130 0.0000 1.845949 50.2308 + 131 0.0000 1.858191 50.5640 + 132 0.0000 1.876424 51.0601 + 133 0.0000 1.897363 51.6299 + 134 0.0000 1.962612 53.4054 + 135 0.0000 1.973720 53.7077 + 136 0.0000 1.980529 53.8929 + 137 0.0000 1.995254 54.2936 + 138 0.0000 2.003295 54.5124 + 139 0.0000 2.016707 54.8774 + 140 0.0000 2.041239 55.5449 + 141 0.0000 2.048359 55.7387 + 142 0.0000 2.056967 55.9729 + 143 0.0000 2.073506 56.4230 + 144 0.0000 2.102070 57.2002 + 145 0.0000 2.108970 57.3880 + 146 0.0000 2.128574 57.9214 + 147 0.0000 2.129353 57.9426 + 148 0.0000 2.139431 58.2169 + 149 0.0000 2.160110 58.7796 + 150 0.0000 2.180778 59.3420 + 151 0.0000 2.194094 59.7043 + 152 0.0000 2.199474 59.8507 + 153 0.0000 2.209323 60.1187 + 154 0.0000 2.233851 60.7862 + 155 0.0000 2.264049 61.6079 + 156 0.0000 2.292949 62.3943 + 157 0.0000 2.328547 63.3630 + 158 0.0000 2.353196 64.0337 + 159 0.0000 2.386068 64.9282 + 160 0.0000 2.396850 65.2216 + 161 0.0000 2.431973 66.1774 + 162 0.0000 2.447855 66.6095 + 163 0.0000 2.464402 67.0598 + 164 0.0000 2.481870 67.5351 + 165 0.0000 2.518395 68.5290 + 166 0.0000 2.539287 69.0975 + 167 0.0000 2.550818 69.4113 + 168 0.0000 2.576999 70.1237 + 169 0.0000 2.593648 70.5768 + 170 0.0000 2.599903 70.7470 + 171 0.0000 2.644178 71.9517 + 172 0.0000 2.647941 72.0541 + 173 0.0000 2.674196 72.7686 + 174 0.0000 2.712068 73.7991 + 175 0.0000 2.730416 74.2984 + 176 0.0000 2.794514 76.0426 + 177 0.0000 2.833354 77.0995 + 178 0.0000 2.853120 77.6373 + 179 0.0000 2.890631 78.6581 + 180 0.0000 2.937856 79.9431 + 181 0.0000 2.946051 80.1661 + 182 0.0000 2.978523 81.0497 + 183 0.0000 2.990540 81.3767 + 184 0.0000 3.027876 82.3927 + 185 0.0000 3.108052 84.5744 + 186 0.0000 3.115810 84.7855 + 187 0.0000 3.171398 86.2981 + 188 0.0000 3.181488 86.5727 + 189 0.0000 3.198173 87.0267 + 190 0.0000 3.228962 87.8645 + 191 0.0000 3.231025 87.9206 + 192 0.0000 3.284378 89.3725 + 193 0.0000 3.309250 90.0493 + 194 0.0000 3.340994 90.9131 + 195 0.0000 3.360193 91.4355 + 196 0.0000 3.391735 92.2938 + 197 0.0000 3.410570 92.8063 + 198 0.0000 3.414464 92.9123 + 199 0.0000 3.463251 94.2399 + 200 0.0000 3.483717 94.7967 + 201 0.0000 3.603800 98.0644 + 202 0.0000 3.655720 99.4772 + 203 0.0000 3.748900 102.0128 + 204 0.0000 3.763301 102.4046 + 205 0.0000 3.855254 104.9068 + 206 0.0000 4.092399 111.3598 + 207 0.0000 4.198049 114.2347 + 208 0.0000 4.262423 115.9864 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.091167 + 1 C : 0.226660 + 2 C : 0.216986 + 3 C : -0.048539 + 4 C : -0.139953 + 5 C : -0.047398 + 6 H : 0.006831 + 7 H : 0.031351 + 8 H : 0.041188 + 9 C : 0.025565 + 10 C : 0.115109 + 11 H : 0.058329 + 12 H : 0.035990 + 13 N : -0.379821 + 14 H : 0.017916 + 15 H : 0.036933 + 16 H : 0.120814 + 17 H : 0.124192 + 18 O : -0.406863 + 19 H : 0.224684 + 20 O : -0.394688 + 21 H : 0.225879 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.213707 s : 3.213707 + pz : 1.072015 p : 2.836443 + px : 0.881181 + py : 0.883248 + dz2 : 0.003641 d : 0.041017 + dxz : 0.007744 + dyz : 0.003026 + dx2y2 : 0.014439 + dxy : 0.012167 + 1 C s : 2.993719 s : 2.993719 + pz : 0.990304 p : 2.692357 + px : 0.772081 + py : 0.929972 + dz2 : 0.006833 d : 0.087263 + dxz : 0.015022 + dyz : 0.012486 + dx2y2 : 0.024888 + dxy : 0.028034 + 2 C s : 3.008961 s : 3.008961 + pz : 0.997817 p : 2.686209 + px : 0.747689 + py : 0.940703 + dz2 : 0.006759 d : 0.087844 + dxz : 0.018301 + dyz : 0.008923 + dx2y2 : 0.028942 + dxy : 0.024918 + 3 C s : 3.180509 s : 3.180509 + pz : 1.017197 p : 2.825624 + px : 0.905561 + py : 0.902867 + dz2 : 0.003671 d : 0.042405 + dxz : 0.008105 + dyz : 0.003515 + dx2y2 : 0.012342 + dxy : 0.014772 + 4 C s : 3.030892 s : 3.030892 + pz : 0.983535 p : 3.056613 + px : 1.056088 + py : 1.016990 + dz2 : 0.004269 d : 0.052448 + dxz : 0.006639 + dyz : 0.008390 + dx2y2 : 0.015539 + dxy : 0.017612 + 5 C s : 3.158469 s : 3.158469 + pz : 1.030282 p : 2.845985 + px : 0.877791 + py : 0.937913 + dz2 : 0.003636 d : 0.042944 + dxz : 0.005083 + dyz : 0.005752 + dx2y2 : 0.013822 + dxy : 0.014652 + 6 H s : 0.967290 s : 0.967290 + pz : 0.004732 p : 0.025879 + px : 0.002992 + py : 0.018155 + 7 H s : 0.942692 s : 0.942692 + pz : 0.004576 p : 0.025957 + px : 0.011664 + py : 0.009717 + 8 H s : 0.932861 s : 0.932861 + pz : 0.004152 p : 0.025951 + px : 0.002913 + py : 0.018886 + 9 C s : 3.036189 s : 3.036189 + pz : 1.018078 p : 2.893766 + px : 0.872365 + py : 1.003323 + dz2 : 0.008429 d : 0.044479 + dxz : 0.003939 + dyz : 0.012519 + dx2y2 : 0.007061 + dxy : 0.012531 + 10 C s : 3.024748 s : 3.024748 + pz : 1.003165 p : 2.797617 + px : 0.838564 + py : 0.955887 + dz2 : 0.010661 d : 0.062526 + dxz : 0.006655 + dyz : 0.015858 + dx2y2 : 0.010810 + dxy : 0.018542 + 11 H s : 0.918069 s : 0.918069 + pz : 0.013461 p : 0.023602 + px : 0.002814 + py : 0.007327 + 12 H s : 0.940278 s : 0.940278 + pz : 0.012597 p : 0.023732 + px : 0.003011 + py : 0.008123 + 13 N s : 3.492765 s : 3.492765 + pz : 1.489712 p : 3.864196 + px : 1.080987 + py : 1.293497 + dz2 : 0.006470 d : 0.022860 + dxz : 0.001564 + dyz : 0.003323 + dx2y2 : 0.002113 + dxy : 0.009389 + 14 H s : 0.960035 s : 0.960035 + pz : 0.013088 p : 0.022049 + px : 0.001964 + py : 0.006997 + 15 H s : 0.940450 s : 0.940450 + pz : 0.013059 p : 0.022617 + px : 0.001876 + py : 0.007682 + 16 H s : 0.834138 s : 0.834138 + pz : 0.021850 p : 0.045048 + px : 0.006297 + py : 0.016901 + 17 H s : 0.830821 s : 0.830821 + pz : 0.010515 p : 0.044986 + px : 0.018274 + py : 0.016198 + 18 O s : 3.690250 s : 3.690250 + pz : 1.885542 p : 4.703447 + px : 1.614868 + py : 1.203037 + dz2 : 0.002095 d : 0.013167 + dxz : 0.001925 + dyz : 0.000684 + dx2y2 : 0.004040 + dxy : 0.004423 + 19 H s : 0.703950 s : 0.703950 + pz : 0.016970 p : 0.071365 + px : 0.011604 + py : 0.042791 + 20 O s : 3.688759 s : 3.688759 + pz : 1.881570 p : 4.692571 + px : 1.164346 + py : 1.646655 + dz2 : 0.002162 d : 0.013357 + dxz : 0.001541 + dyz : 0.001128 + dx2y2 : 0.001433 + dxy : 0.007093 + 21 H s : 0.702307 s : 0.702307 + pz : 0.017015 p : 0.071814 + px : 0.034091 + py : 0.020708 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.070462 + 1 C : 0.053440 + 2 C : 0.056053 + 3 C : -0.033071 + 4 C : -0.034690 + 5 C : -0.049471 + 6 H : 0.019475 + 7 H : 0.022633 + 8 H : 0.033988 + 9 C : -0.017708 + 10 C : 0.044381 + 11 H : 0.030208 + 12 H : 0.020307 + 13 N : -0.163130 + 14 H : -0.005774 + 15 H : 0.013862 + 16 H : 0.059476 + 17 H : 0.062746 + 18 O : -0.131965 + 19 H : 0.109008 + 20 O : -0.126284 + 21 H : 0.106977 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.851824 s : 2.851824 + pz : 1.048519 p : 3.123260 + px : 1.039765 + py : 1.034977 + dz2 : 0.007184 d : 0.095378 + dxz : 0.015170 + dyz : 0.004711 + dx2y2 : 0.037608 + dxy : 0.030706 + 1 C s : 2.830051 s : 2.830051 + pz : 0.978773 p : 2.931448 + px : 0.960411 + py : 0.992264 + dz2 : 0.013344 d : 0.185062 + dxz : 0.029143 + dyz : 0.023808 + dx2y2 : 0.057521 + dxy : 0.061245 + 2 C s : 2.825819 s : 2.825819 + pz : 0.987819 p : 2.932734 + px : 0.897306 + py : 1.047610 + dz2 : 0.013185 d : 0.185394 + dxz : 0.034998 + dyz : 0.016949 + dx2y2 : 0.062925 + dxy : 0.057337 + 3 C s : 2.851101 s : 2.851101 + pz : 0.996979 p : 3.086047 + px : 1.051020 + py : 1.038048 + dz2 : 0.007177 d : 0.095923 + dxz : 0.016012 + dyz : 0.005223 + dx2y2 : 0.031847 + dxy : 0.035662 + 4 C s : 2.848345 s : 2.848345 + pz : 0.957786 p : 3.073516 + px : 1.041766 + py : 1.073964 + dz2 : 0.007963 d : 0.112829 + dxz : 0.011904 + dyz : 0.015755 + dx2y2 : 0.036586 + dxy : 0.040622 + 5 C s : 2.846792 s : 2.846792 + pz : 1.014750 p : 3.104886 + px : 1.044462 + py : 1.045674 + dz2 : 0.006933 d : 0.097793 + dxz : 0.009262 + dyz : 0.010951 + dx2y2 : 0.033145 + dxy : 0.037502 + 6 H s : 0.910818 s : 0.910818 + pz : 0.016350 p : 0.069706 + px : 0.010927 + py : 0.042429 + 7 H s : 0.906558 s : 0.906558 + pz : 0.015813 p : 0.070808 + px : 0.029705 + py : 0.025290 + 8 H s : 0.895943 s : 0.895943 + pz : 0.014878 p : 0.070070 + px : 0.010699 + py : 0.044493 + 9 C s : 2.839195 s : 2.839195 + pz : 1.050682 p : 3.081080 + px : 0.996586 + py : 1.033813 + dz2 : 0.018393 d : 0.097433 + dxz : 0.007697 + dyz : 0.027504 + dx2y2 : 0.016503 + dxy : 0.027337 + 10 C s : 2.837695 s : 2.837695 + pz : 1.047481 p : 2.988227 + px : 0.929671 + py : 1.011076 + dz2 : 0.022255 d : 0.129697 + dxz : 0.012761 + dyz : 0.035052 + dx2y2 : 0.021263 + dxy : 0.038365 + 11 H s : 0.905122 s : 0.905122 + pz : 0.031951 p : 0.064670 + px : 0.011442 + py : 0.021278 + 12 H s : 0.915789 s : 0.915789 + pz : 0.029712 p : 0.063904 + px : 0.011716 + py : 0.022475 + 13 N s : 3.157504 s : 3.157504 + pz : 1.499339 p : 3.960310 + px : 1.129642 + py : 1.331329 + dz2 : 0.011322 d : 0.045316 + dxz : 0.002638 + dyz : 0.007227 + dx2y2 : 0.005243 + dxy : 0.018886 + 14 H s : 0.942974 s : 0.942974 + pz : 0.031350 p : 0.062800 + px : 0.010683 + py : 0.020767 + 15 H s : 0.924488 s : 0.924488 + pz : 0.031319 p : 0.061649 + px : 0.009608 + py : 0.020722 + 16 H s : 0.825871 s : 0.825871 + pz : 0.058897 p : 0.114654 + px : 0.016698 + py : 0.039059 + 17 H s : 0.822230 s : 0.822230 + pz : 0.029180 p : 0.115025 + px : 0.043222 + py : 0.042622 + 18 O s : 3.381178 s : 3.381178 + pz : 1.837640 p : 4.726042 + px : 1.612368 + py : 1.276034 + dz2 : 0.003389 d : 0.024744 + dxz : 0.002625 + dyz : 0.001268 + dx2y2 : 0.009450 + dxy : 0.008013 + 19 H s : 0.708127 s : 0.708127 + pz : 0.050191 p : 0.182865 + px : 0.036680 + py : 0.095995 + 20 O s : 3.381833 s : 3.381833 + pz : 1.834890 p : 4.719596 + px : 1.225396 + py : 1.659309 + dz2 : 0.003467 d : 0.024856 + dxz : 0.003017 + dyz : 0.000915 + dx2y2 : 0.003613 + dxy : 0.013844 + 21 H s : 0.708693 s : 0.708693 + pz : 0.050366 p : 0.184329 + px : 0.073864 + py : 0.060099 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.0912 6.0000 -0.0912 3.8703 3.8703 0.0000 + 1 C 5.7733 6.0000 0.2267 3.7989 3.7989 -0.0000 + 2 C 5.7830 6.0000 0.2170 3.8873 3.8873 0.0000 + 3 C 6.0485 6.0000 -0.0485 3.8971 3.8971 0.0000 + 4 C 6.1400 6.0000 -0.1400 3.8366 3.8366 0.0000 + 5 C 6.0474 6.0000 -0.0474 3.8924 3.8924 0.0000 + 6 H 0.9932 1.0000 0.0068 1.0051 1.0051 0.0000 + 7 H 0.9686 1.0000 0.0314 0.9973 0.9973 -0.0000 + 8 H 0.9588 1.0000 0.0412 0.9979 0.9979 0.0000 + 9 C 5.9744 6.0000 0.0256 3.8924 3.8924 0.0000 + 10 C 5.8849 6.0000 0.1151 4.0003 4.0003 -0.0000 + 11 H 0.9417 1.0000 0.0583 0.9789 0.9789 0.0000 + 12 H 0.9640 1.0000 0.0360 0.9759 0.9759 0.0000 + 13 N 7.3798 7.0000 -0.3798 2.9221 2.9221 0.0000 + 14 H 0.9821 1.0000 0.0179 0.9638 0.9638 -0.0000 + 15 H 0.9631 1.0000 0.0369 0.9712 0.9712 -0.0000 + 16 H 0.8792 1.0000 0.1208 0.9807 0.9807 -0.0000 + 17 H 0.8758 1.0000 0.1242 0.9781 0.9781 -0.0000 + 18 O 8.4069 8.0000 -0.4069 2.0022 2.0022 0.0000 + 19 H 0.7753 1.0000 0.2247 0.9804 0.9804 0.0000 + 20 O 8.3947 8.0000 -0.3947 2.0264 2.0264 -0.0000 + 21 H 0.7741 1.0000 0.2259 0.9853 0.9853 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.3891 B( 0-C , 4-C ) : 1.4104 B( 0-C , 6-H ) : 1.0053 +B( 1-C , 2-C ) : 1.3092 B( 1-C , 18-O ) : 1.0375 B( 2-C , 3-C ) : 1.4203 +B( 2-C , 20-O ) : 1.0799 B( 3-C , 5-C ) : 1.4009 B( 3-C , 8-H ) : 1.0047 +B( 4-C , 5-C ) : 1.4303 B( 4-C , 9-C ) : 0.9678 B( 5-C , 7-H ) : 1.0022 +B( 9-C , 10-C ) : 1.0618 B( 9-C , 11-H ) : 0.9628 B( 9-C , 12-H ) : 0.9647 +B( 10-C , 13-N ) : 1.0045 B( 10-C , 14-H ) : 0.9727 B( 10-C , 15-H ) : 0.9651 +B( 13-N , 16-H ) : 0.9666 B( 13-N , 17-H ) : 0.9680 B( 18-O , 19-H ) : 0.9400 +B( 20-O , 21-H ) : 0.9381 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 5 sec + +Total time .... 5.829 sec +Sum of individual times .... 5.698 sec ( 97.8%) + +Fock matrix formation .... 5.441 sec ( 93.3%) +Diagonalization .... 0.046 sec ( 0.8%) +Density matrix formation .... 0.003 sec ( 0.1%) +Population analysis .... 0.007 sec ( 0.1%) +Initial guess .... 0.050 sec ( 0.9%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.039 sec ( 0.7%) +SOSCF solution .... 0.056 sec ( 1.0%) + +Maximum memory used throughout the entire SCF-calculation: 229.2 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -513.113388868587 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 6 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 22 +Basis set dimensions ... 209 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-Electron gradient (SHARK) ... done ( 1.9 sec) + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.005778618 0.024701072 0.000628149 + 2 C : -0.032387534 -0.020888587 -0.000491316 + 3 C : 0.013022767 -0.013820567 -0.000455433 + 4 C : 0.000442791 -0.014037682 -0.000474248 + 5 C : 0.006390853 0.008424147 0.001298969 + 6 C : 0.008929845 -0.016404774 -0.000592605 + 7 H : 0.001073781 0.000156984 -0.000041875 + 8 H : -0.000468076 -0.002214979 0.000004088 + 9 H : 0.003980854 -0.002369604 -0.000108089 + 10 C : -0.005040539 -0.001038943 -0.002330039 + 11 C : -0.003126460 -0.000276820 0.003887352 + 12 H : -0.001849173 0.004741132 0.013538358 + 13 H : -0.000375276 0.004296657 -0.011656289 + 14 N : -0.020499798 0.007373483 0.020336553 + 15 H : 0.006715125 -0.001306067 -0.012263601 + 16 H : -0.001688340 -0.006585166 0.012895903 + 17 H : -0.000532610 0.020068781 -0.028391439 + 18 H : 0.022997109 -0.026866202 0.003112870 + 19 O : 0.027960063 -0.006000596 -0.000233205 + 20 H : -0.015089874 0.032118582 0.000952172 + 21 O : 0.019753810 0.011993684 0.000288137 + 22 H : -0.035987936 -0.002064536 0.000095588 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000000267 0.0000000216 0.0000003064 + +Norm of the cartesian gradient ... 0.1061965748 +RMS gradient ... 0.0130718947 +MAX gradient ... 0.0359879363 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.003 sec + +One electron gradient .... 0.024 sec ( 1.2%) +Two electron gradient .... 1.944 sec ( 97.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 19.2 MB + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dopamine.gbw +Electron density ... dopamine.scfp +The origin for moment calculation is the CENTER OF MASS = (-2.513873, 2.028711 0.011272) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -12.88857 -0.83250 0.28654 +Nuclear contribution : 13.02291 1.52368 -0.70153 + ----------------------------------------- +Total Dipole Moment : 0.13434 0.69118 -0.41499 + ----------------------------------------- +Magnitude (a.u.) : 0.81731 +Magnitude (Debye) : 2.07744 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.094926 0.017460 0.014853 +Rotational constants in MHz : 2845.800360 523.445123 445.284596 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.195615 0.666359 -0.430923 +x,y,z [Debye]: 0.497215 1.693751 -1.095319 + + + +Timings for individual modules: + +Sum of individual times ... 8.563 sec (= 0.143 min) +GTO integral calculation ... 0.288 sec (= 0.005 min) 3.4 % +SCF iterations ... 6.050 sec (= 0.101 min) 70.7 % +SCF Gradient evaluation ... 2.225 sec (= 0.037 min) 26.0 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 8 seconds 825 msec diff --git a/tests/plugin/dpdata_plugin_test/__init__.py b/tests/plugin/dpdata_plugin_test/__init__.py new file mode 100644 index 000000000..4e445eb2f --- /dev/null +++ b/tests/plugin/dpdata_plugin_test/__init__.py @@ -0,0 +1,22 @@ +from __future__ import annotations + +import numpy as np + +from dpdata.data_type import Axis, DataType, register_data_type + +# test data type + +register_data_type( + DataType("foo", np.ndarray, (Axis.NFRAMES, 2, 4), required=False), labeled=True +) + +register_data_type( + DataType("foo", np.ndarray, (Axis.NFRAMES, 3, 3), required=False), labeled=False +) + +register_data_type( + DataType("bar", np.ndarray, (Axis.NFRAMES, Axis.NATOMS, -1), required=False), + labeled=True, +) + +ep = None diff --git a/tests/plugin/pyproject.toml b/tests/plugin/pyproject.toml new file mode 100644 index 000000000..3e01f27cb --- /dev/null +++ b/tests/plugin/pyproject.toml @@ -0,0 +1,17 @@ +[build-system] +requires = ["setuptools>=61"] +build-backend = "setuptools.build_meta" + +[project] +name = "dpdata_plugin_test" +version = "0.0.0" +description = "A test for dpdata plugin" +dependencies = [ + 'numpy', + 'dpdata', +] +readme = "README.md" +requires-python = ">=3.8" + +[project.entry-points.'dpdata.plugins'] +random = "dpdata_plugin_test:ep" diff --git a/tests/poscars/6362_OUTCAR b/tests/poscars/6362_OUTCAR new file mode 100644 index 000000000..1a53e951e --- /dev/null +++ b/tests/poscars/6362_OUTCAR @@ -0,0 +1,3090 @@ + vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jun 05 2020 11:42:50) complex + + executed on LinuxIFC date 2022.02.03 14:31:21 + running on 16 total cores + distrk: each k-point on 16 cores, 1 groups + distr: one band on NCORES_PER_BAND= 4 cores, 4 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + POTCAR: PAW_PBE B 06Sep2000 + POTCAR: PAW_PBE O 08Apr2002 + POTCAR: PAW_PBE B 06Sep2000 + POTCAR: PAW_PBE O 08Apr2002 + POTCAR: PAW_PBE B 06Sep2000 + POTCAR: PAW_PBE O 08Apr2002 + POTCAR: PAW_PBE B 06Sep2000 + POTCAR: PAW_PBE O 08Apr2002 + POTCAR: PAW_PBE B 06Sep2000 + POTCAR: PAW_PBE O 08Apr2002 + POTCAR: PAW_PBE B 06Sep2000 + VRHFIN =B: s2p1 + LEXCH = PE + EATOM = 71.1703 eV, 5.2309 Ry + + TITEL = PAW_PBE B 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 10.811; ZVAL = 3.000 mass and valenz + RCORE = 1.700 outmost cutoff radius + RWIGS = 1.710; RWIGS = 0.905 wigner-seitz radius (au A) + ENMAX = 318.614; ENMIN = 238.960 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 535.514 + DEXC = 0.000 + RMAX = 1.732 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.757 radius for radial grids + RDEPT = 1.436 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -180.5896 2.0000 + 2 0 0.50 -9.4431 2.0000 + 2 1 0.50 -3.6068 1.0000 + 3 2 1.50 -4.0817 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -9.4430752 23 1.500 + 0 0.8675899 23 1.500 + 1 -3.6067955 23 1.700 + 1 6.1086146 23 1.700 + 2 -4.0817478 7 1.700 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE O 08Apr2002 + VRHFIN =O: s2p4 + LEXCH = PE + EATOM = 432.3788 eV, 31.7789 Ry + + TITEL = PAW_PBE O 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 16.000; ZVAL = 6.000 mass and valenz + RCORE = 1.520 outmost cutoff radius + RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 605.392 + DEXC = 0.000 + RMAX = 1.553 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.550 radius for radial grids + RDEPT = 1.329 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -514.6923 2.0000 + 2 0 0.50 -23.9615 2.0000 + 2 1 0.50 -9.0305 4.0000 + 3 2 1.50 -9.5241 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -23.9615318 23 1.200 + 0 -9.5240782 23 1.200 + 1 -9.0304911 23 1.520 + 1 8.1634956 23 1.520 + 2 -9.5240782 7 1.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + kinetic energy density of atom read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE B 06Sep2000 + VRHFIN =B: s2p1 + LEXCH = PE + EATOM = 71.1703 eV, 5.2309 Ry + + TITEL = PAW_PBE B 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 10.811; ZVAL = 3.000 mass and valenz + RCORE = 1.700 outmost cutoff radius + RWIGS = 1.710; RWIGS = 0.905 wigner-seitz radius (au A) + ENMAX = 318.614; ENMIN = 238.960 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 535.514 + DEXC = 0.000 + RMAX = 1.732 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.757 radius for radial grids + RDEPT = 1.436 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -180.5896 2.0000 + 2 0 0.50 -9.4431 2.0000 + 2 1 0.50 -3.6068 1.0000 + 3 2 1.50 -4.0817 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -9.4430752 23 1.500 + 0 0.8675899 23 1.500 + 1 -3.6067955 23 1.700 + 1 6.1086146 23 1.700 + 2 -4.0817478 7 1.700 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE O 08Apr2002 + VRHFIN =O: s2p4 + LEXCH = PE + EATOM = 432.3788 eV, 31.7789 Ry + + TITEL = PAW_PBE O 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 16.000; ZVAL = 6.000 mass and valenz + RCORE = 1.520 outmost cutoff radius + RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 605.392 + DEXC = 0.000 + RMAX = 1.553 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.550 radius for radial grids + RDEPT = 1.329 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -514.6923 2.0000 + 2 0 0.50 -23.9615 2.0000 + 2 1 0.50 -9.0305 4.0000 + 3 2 1.50 -9.5241 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -23.9615318 23 1.200 + 0 -9.5240782 23 1.200 + 1 -9.0304911 23 1.520 + 1 8.1634956 23 1.520 + 2 -9.5240782 7 1.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + kinetic energy density of atom read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE B 06Sep2000 + VRHFIN =B: s2p1 + LEXCH = PE + EATOM = 71.1703 eV, 5.2309 Ry + + TITEL = PAW_PBE B 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 10.811; ZVAL = 3.000 mass and valenz + RCORE = 1.700 outmost cutoff radius + RWIGS = 1.710; RWIGS = 0.905 wigner-seitz radius (au A) + ENMAX = 318.614; ENMIN = 238.960 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 535.514 + DEXC = 0.000 + RMAX = 1.732 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.757 radius for radial grids + RDEPT = 1.436 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -180.5896 2.0000 + 2 0 0.50 -9.4431 2.0000 + 2 1 0.50 -3.6068 1.0000 + 3 2 1.50 -4.0817 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -9.4430752 23 1.500 + 0 0.8675899 23 1.500 + 1 -3.6067955 23 1.700 + 1 6.1086146 23 1.700 + 2 -4.0817478 7 1.700 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE O 08Apr2002 + VRHFIN =O: s2p4 + LEXCH = PE + EATOM = 432.3788 eV, 31.7789 Ry + + TITEL = PAW_PBE O 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 16.000; ZVAL = 6.000 mass and valenz + RCORE = 1.520 outmost cutoff radius + RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 605.392 + DEXC = 0.000 + RMAX = 1.553 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.550 radius for radial grids + RDEPT = 1.329 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -514.6923 2.0000 + 2 0 0.50 -23.9615 2.0000 + 2 1 0.50 -9.0305 4.0000 + 3 2 1.50 -9.5241 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -23.9615318 23 1.200 + 0 -9.5240782 23 1.200 + 1 -9.0304911 23 1.520 + 1 8.1634956 23 1.520 + 2 -9.5240782 7 1.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + kinetic energy density of atom read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE B 06Sep2000 + VRHFIN =B: s2p1 + LEXCH = PE + EATOM = 71.1703 eV, 5.2309 Ry + + TITEL = PAW_PBE B 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 10.811; ZVAL = 3.000 mass and valenz + RCORE = 1.700 outmost cutoff radius + RWIGS = 1.710; RWIGS = 0.905 wigner-seitz radius (au A) + ENMAX = 318.614; ENMIN = 238.960 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 535.514 + DEXC = 0.000 + RMAX = 1.732 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.757 radius for radial grids + RDEPT = 1.436 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -180.5896 2.0000 + 2 0 0.50 -9.4431 2.0000 + 2 1 0.50 -3.6068 1.0000 + 3 2 1.50 -4.0817 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -9.4430752 23 1.500 + 0 0.8675899 23 1.500 + 1 -3.6067955 23 1.700 + 1 6.1086146 23 1.700 + 2 -4.0817478 7 1.700 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE O 08Apr2002 + VRHFIN =O: s2p4 + LEXCH = PE + EATOM = 432.3788 eV, 31.7789 Ry + + TITEL = PAW_PBE O 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 16.000; ZVAL = 6.000 mass and valenz + RCORE = 1.520 outmost cutoff radius + RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 605.392 + DEXC = 0.000 + RMAX = 1.553 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.550 radius for radial grids + RDEPT = 1.329 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -514.6923 2.0000 + 2 0 0.50 -23.9615 2.0000 + 2 1 0.50 -9.0305 4.0000 + 3 2 1.50 -9.5241 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -23.9615318 23 1.200 + 0 -9.5240782 23 1.200 + 1 -9.0304911 23 1.520 + 1 8.1634956 23 1.520 + 2 -9.5240782 7 1.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + kinetic energy density of atom read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE B 06Sep2000 + VRHFIN =B: s2p1 + LEXCH = PE + EATOM = 71.1703 eV, 5.2309 Ry + + TITEL = PAW_PBE B 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 10.811; ZVAL = 3.000 mass and valenz + RCORE = 1.700 outmost cutoff radius + RWIGS = 1.710; RWIGS = 0.905 wigner-seitz radius (au A) + ENMAX = 318.614; ENMIN = 238.960 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 535.514 + DEXC = 0.000 + RMAX = 1.732 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.757 radius for radial grids + RDEPT = 1.436 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -180.5896 2.0000 + 2 0 0.50 -9.4431 2.0000 + 2 1 0.50 -3.6068 1.0000 + 3 2 1.50 -4.0817 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -9.4430752 23 1.500 + 0 0.8675899 23 1.500 + 1 -3.6067955 23 1.700 + 1 6.1086146 23 1.700 + 2 -4.0817478 7 1.700 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE O 08Apr2002 + VRHFIN =O: s2p4 + LEXCH = PE + EATOM = 432.3788 eV, 31.7789 Ry + + TITEL = PAW_PBE O 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 16.000; ZVAL = 6.000 mass and valenz + RCORE = 1.520 outmost cutoff radius + RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 605.392 + DEXC = 0.000 + RMAX = 1.553 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.550 radius for radial grids + RDEPT = 1.329 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -514.6923 2.0000 + 2 0 0.50 -23.9615 2.0000 + 2 1 0.50 -9.0305 4.0000 + 3 2 1.50 -9.5241 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -23.9615318 23 1.200 + 0 -9.5240782 23 1.200 + 1 -9.0304911 23 1.520 + 1 8.1634956 23 1.520 + 2 -9.5240782 7 1.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + kinetic energy density of atom read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + PAW_PBE B 06Sep2000 : + energy of atom 1 EATOM= -71.1703 + kinetic energy error for atom= 0.0020 (will be added to EATOM!!) + PAW_PBE O 08Apr2002 : + energy of atom 2 EATOM= -432.3788 + kinetic energy error for atom= 0.1156 (will be added to EATOM!!) + PAW_PBE B 06Sep2000 : + energy of atom 3 EATOM= -71.1703 + kinetic energy error for atom= 0.0020 (will be added to EATOM!!) + PAW_PBE O 08Apr2002 : + energy of atom 4 EATOM= -432.3788 + kinetic energy error for atom= 0.1156 (will be added to EATOM!!) + PAW_PBE B 06Sep2000 : + energy of atom 5 EATOM= -71.1703 + kinetic energy error for atom= 0.0020 (will be added to EATOM!!) + PAW_PBE O 08Apr2002 : + energy of atom 6 EATOM= -432.3788 + kinetic energy error for atom= 0.1156 (will be added to EATOM!!) + PAW_PBE B 06Sep2000 : + energy of atom 7 EATOM= -71.1703 + kinetic energy error for atom= 0.0020 (will be added to EATOM!!) + PAW_PBE O 08Apr2002 : + energy of atom 8 EATOM= -432.3788 + kinetic energy error for atom= 0.1156 (will be added to EATOM!!) + PAW_PBE B 06Sep2000 : + energy of atom 9 EATOM= -71.1703 + kinetic energy error for atom= 0.0020 (will be added to EATOM!!) + PAW_PBE O 08Apr2002 : + energy of atom 10 EATOM= -432.3788 + kinetic energy error for atom= 0.1156 (will be added to EATOM!!) + + + POSCAR: B8 O6 + positions in direct lattice + velocities in cartesian coordinates + exchange correlation table for LEXCH = 8 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 1.000 0.904 0.839- 4 1.30 2 1.35 14 1.46 + 2 0.728 0.962 0.825- 1 1.35 12 1.38 + 3 0.168 0.556 0.506- 10 1.33 14 1.50 5 1.71 + 4 0.201 0.948 0.032- 1 1.30 11 1.40 + 5 0.336 0.372 0.591- 7 1.40 3 1.71 6 1.79 9 2.08 + 6 0.195 0.016 0.516- 14 1.47 9 1.77 5 1.79 11 1.88 + 7 0.640 0.401 0.537- 5 1.40 9 1.49 + 8 0.050 0.564 0.131- 13 1.37 10 1.38 11 1.64 + 9 0.590 0.108 0.465- 7 1.49 11 1.64 12 1.71 6 1.77 5 2.08 + 10 0.132 0.443 0.262- 3 1.33 8 1.38 + 11 0.296 0.877 0.207- 4 1.40 8 1.64 9 1.64 6 1.88 + 12 0.692 0.146 0.753- 13 1.37 2 1.38 9 1.71 + 13 0.763 0.412 0.941- 12 1.37 8 1.37 + 14 0.103 0.819 0.608- 1 1.46 6 1.47 3 1.50 + + LATTYP: Found a triclinic cell. + ALAT = 12.8260659206 + B/A-ratio = 0.6475198108 + C/A-ratio = 0.4858817341 + COS(alpha) = 0.0109955670 + COS(beta) = 0.3775664644 + COS(gamma) = 0.9085816773 + + Lattice vectors: + + A1 = ( 8.6500128306, -8.0520581611, -4.9849377528) + A2 = ( 6.1943171792, -5.5261467743, 0.2595194967) + A3 = ( -1.9627402695, -2.5535905087, -5.3351702227) + + +Analysis of symmetry for initial positions (statically): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + triclinic supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 2 trial point group operations. + + +The static configuration has the point symmetry C_1 . + + +Analysis of symmetry for dynamics (positions and initial velocities): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + triclinic supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 2 trial point group operations. + + +The dynamic configuration has the point symmetry C_1 . + + + Subroutine INISYM returns: Found 1 space group operations + (whereof 1 operations are pure point group operations), + and found 1 'primitive' translations + + + + KPOINTS: Automatic mesh + +Automatic generation of k-mesh. + generate k-points for: 7 6 6 +Space group operators: + irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z + 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + Subroutine IBZKPT returns following result: + =========================================== + + Found 128 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + 0.142857 0.000000 0.000000 2.000000 + 0.285714 0.000000 0.000000 2.000000 + 0.428571 0.000000 0.000000 2.000000 + 0.000000 0.166667 0.000000 2.000000 + 0.142857 0.166667 0.000000 2.000000 + 0.285714 0.166667 0.000000 2.000000 + 0.428571 0.166667 0.000000 2.000000 + -0.428571 0.166667 0.000000 2.000000 + -0.285714 0.166667 0.000000 2.000000 + -0.142857 0.166667 0.000000 2.000000 + 0.000000 0.333333 0.000000 2.000000 + 0.142857 0.333333 0.000000 2.000000 + 0.285714 0.333333 0.000000 2.000000 + 0.428571 0.333333 0.000000 2.000000 + -0.428571 0.333333 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2 2 + + NGX,Y,Z is equivalent to a cutoff of 11.29, 11.40, 11.19 a.u. + NGXF,Y,Z is equivalent to a cutoff of 22.57, 22.80, 22.38 a.u. + + SYSTEM = unknown system + POSCAR = B8 O6 + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = accura normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + METAGGA= F non-selfconsistent MetaGGA calc. + + Electronic Relaxation 1 + ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 7.21 9.51 10.18*2*pi/ulx,y,z + ENINI = 400.0 initial cutoff + ENAUG = 605.4 eV augmentation charge cutoff + NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps + EDIFF = 0.1E-03 stopping-criterion for ELM + LREAL = F real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = 0.00000 0.00000 0.00000 0.00000 + ROPT = 0.00000 0.00000 0.00000 0.00000 + ROPT = 0.00000 0.00000 + Ionic relaxation + EDIFFG = 0.1E-02 stopping-criterion for IOM + NSW = 50 number of steps for IOM + NBLOCK = 1; KBLOCK = 50 inner block; outer block + IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 1 steps in history (QN), initial steepest desc. (CG) + ISIF = 3 stress and relaxation + IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 2 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.5000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.446E-27a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 16.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 10.81 16.00 10.81 16.00 10.81 16.00 10.81 16.00 + POMASS = 10.81 16.00 + Ionic Valenz + ZVAL = 3.00 6.00 3.00 6.00 3.00 6.00 3.00 6.00 + ZVAL = 3.00 6.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 + RWIGS = -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 + VCA = 1.00 1.00 + NELECT = 60.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 2; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 68 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0010 energy-eigenvalue tresh-hold + EBREAK = 0.63E-06 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 9.41 63.47 + Fermi-wavevector in a.u.,A,eV,Ry = 1.259758 2.380597 21.592304 1.586990 + Thomas-Fermi vector in A = 2.393301 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 8 internal setting for exchange type + VOSKOWN= 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + LINTERFAST= F fast interpolation + KINTER = 0 interpolate to denser k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + + + +-------------------------------------------------------------------------------------------------------- + + + conjugate gradient relaxation 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-0.2857 0.3333 0.5000 plane waves: 2385 + k-point ** : -0.1429 0.3333 0.5000 plane waves: 2395 + k-point ** : 0.0000 0.5000 0.5000 plane waves: 2386 + k-point ** : 0.1429 0.5000 0.5000 plane waves: 2394 + k-point ** : 0.2857 0.5000 0.5000 plane waves: 2390 + k-point ** : 0.4286 0.5000 0.5000 plane waves: 2392 + + maximum and minimum number of plane-waves per node : 622 576 + + maximum number of plane-waves: 2411 + maximum index in each direction: + IXMAX= 7 IYMAX= 9 IZMAX= 10 + IXMIN= -7 IYMIN= -10 IZMIN= -10 + + + parallel 3D FFT for wavefunctions: + minimum data exchange during FFTs selected (reduces bandwidth) + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP MPI-rank0 99022. kBytes +======================================================================= + + base : 30000. kBytes + nonl-proj : 50600. kBytes + fftplans : 1305. kBytes + grid : 3834. kBytes + one-center: 12. kBytes + wavefun : 13271. kBytes + + INWAV: cpu time 0.0000: real time 0.0000 + Broyden mixing: mesh for mixing (old mesh) + NGX = 15 NGY = 19 NGZ = 21 + (NGX = 60 NGY = 80 NGZ = 84) + gives a total of 5985 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 60.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for augmentation-charges 385 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.348 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 2x 3x 3 + + FEWALD: cpu time 0.0024: real time 0.0026 + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.0486: real time 0.0507 + SETDIJ: cpu time 0.0037: real time 0.0037 + EDDAV: cpu time 3.9920: real time 4.0057 + DOS: cpu time 0.0072: real time 0.0072 + -------------------------------------------- + LOOP: cpu time 4.0515: real time 4.0673 + + eigenvalue-minimisations : 10240 + total energy-change (2. order) : 0.2630383E+03 (-0.2764715E+04) + number of electron 60.0000000 magnetization + augmentation part 60.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 146.90699857 + Ewald energy TEWEN = -2087.53862760 + -Hartree energ DENC = -1056.60076398 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 224.05028418 + PAW double counting = 2427.29578539 -2431.24524980 + entropy T*S EENTRO = -0.00017706 + eigenvalues EBANDS = -122.75551221 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 263.03830454 eV + + energy without entropy = 263.03848160 energy(sigma->0) = 263.03834881 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 4.6638: real time 4.7403 + DOS: cpu time 0.0071: real time 0.0072 + -------------------------------------------- + LOOP: cpu time 4.6709: real time 4.7475 + + eigenvalue-minimisations : 12824 + total energy-change (2. order) :-0.3499719E+03 (-0.3375392E+03) + number of electron 60.0000000 magnetization + augmentation part 60.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 146.90699857 + Ewald energy TEWEN = -2087.53862760 + -Hartree energ DENC = -1056.60076398 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 224.05028418 + PAW double counting = 2427.29578539 -2431.24524980 + entropy T*S EENTRO = 0.00003039 + eigenvalues EBANDS = -472.72765627 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -86.93363207 eV + + energy without entropy = -86.93366246 energy(sigma->0) = -86.93363967 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 4.5573: real time 4.6069 + DOS: cpu time 0.0073: real time 0.0075 + -------------------------------------------- + LOOP: cpu time 4.5646: real time 4.6144 + + eigenvalue-minimisations : 12336 + total energy-change (2. order) :-0.1977494E+02 (-0.1961238E+02) + number of electron 60.0000000 magnetization + augmentation part 60.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 146.90699857 + Ewald energy TEWEN = -2087.53862760 + -Hartree energ DENC = -1056.60076398 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 224.05028418 + PAW double counting = 2427.29578539 -2431.24524980 + entropy T*S EENTRO = 0.00217790 + eigenvalues EBANDS = -492.50474751 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -106.70857579 eV + + energy without entropy = -106.71075369 energy(sigma->0) = -106.70912027 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 4.7553: real time 4.8543 + DOS: cpu time 0.0074: real time 0.0075 + -------------------------------------------- + LOOP: cpu time 4.7627: real time 4.8618 + + eigenvalue-minimisations : 12792 + total energy-change (2. order) :-0.2779531E+00 (-0.2776537E+00) + number of electron 60.0000000 magnetization + augmentation part 60.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 146.90699857 + Ewald energy TEWEN = -2087.53862760 + -Hartree energ DENC = -1056.60076398 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 224.05028418 + PAW double counting = 2427.29578539 -2431.24524980 + entropy T*S EENTRO = 0.00218491 + eigenvalues EBANDS = -492.78270758 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -106.98652886 eV + + energy without entropy = -106.98871377 energy(sigma->0) = -106.98707509 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 4.6964: real time 4.7626 + DOS: cpu time 0.0071: real time 0.0073 + CHARGE: cpu time 0.3545: real time 0.3561 + MIXING: cpu time 0.0017: real time 0.0017 + -------------------------------------------- + LOOP: cpu time 5.0598: real time 5.1277 + + eigenvalue-minimisations : 12672 + total energy-change (2. order) :-0.4251493E-02 (-0.4250900E-02) + number of electron 60.0000006 magnetization + augmentation part 4.4686737 magnetization + + Broyden mixing: + rms(total) = 0.18298E+01 rms(broyden)= 0.18283E+01 + rms(prec ) = 0.32945E+01 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 146.90699857 + Ewald energy TEWEN = -2087.53862760 + -Hartree energ DENC = -1056.60076398 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 224.05028418 + PAW double counting = 2427.29578539 -2431.24524980 + entropy T*S EENTRO = 0.00218825 + eigenvalues EBANDS = -492.78696242 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -106.99078035 eV + + energy without entropy = -106.99296860 energy(sigma->0) = -106.99132742 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 0.0448: real time 0.0465 + SETDIJ: cpu time 0.0036: real time 0.0040 + EDDIAG: cpu time 0.7940: real time 0.7958 + RMM-DIIS: cpu time 3.2860: real time 3.2960 + ORTHCH: cpu time 0.0547: real time 0.0548 + DOS: cpu time 0.0077: real time 0.0077 + CHARGE: cpu time 0.3559: real time 0.3566 + MIXING: cpu time 0.0017: real time 0.0017 + -------------------------------------------- + LOOP: cpu time 4.5484: real time 4.5631 + + eigenvalue-minimisations : 10240 + total energy-change (2. order) : 0.7601924E+01 (-0.2216313E+01) + number of electron 60.0000006 magnetization + augmentation part 3.9282890 magnetization + + Broyden mixing: + rms(total) = 0.78536E+00 rms(broyden)= 0.78495E+00 + rms(prec ) = 0.12502E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1199 + 1.1199 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 146.90699857 + Ewald energy TEWEN = -2087.53862760 + -Hartree energ DENC = -1145.69573028 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 229.73383638 + PAW double counting = 3513.13519406 -3519.04458897 + entropy T*S EENTRO = 0.00062476 + eigenvalues EBANDS = -399.81213054 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -99.38885655 eV + + energy without entropy = -99.38948131 energy(sigma->0) = -99.38901274 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 0.0428: real time 0.0448 + SETDIJ: cpu time 0.0036: real time 0.0036 + EDDIAG: cpu time 0.7944: real time 0.7961 + RMM-DIIS: cpu time 3.2961: real time 3.3066 + ORTHCH: cpu time 0.0579: real time 0.0584 + DOS: cpu time 0.0077: real time 0.0078 + CHARGE: cpu time 0.3560: real time 0.3568 + MIXING: cpu time 0.0017: real time 0.0017 + -------------------------------------------- + LOOP: cpu time 4.5603: real time 4.5758 + + eigenvalue-minimisations : 10240 + total energy-change (2. order) : 0.8097187E+00 (-0.1586561E+00) + number of electron 60.0000006 magnetization + augmentation part 3.9045046 magnetization + + Broyden mixing: + rms(total) = 0.42025E+00 rms(broyden)= 0.42020E+00 + rms(prec ) = 0.61185E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6338 + 1.0269 2.2408 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 146.90699857 + Ewald energy TEWEN = -2087.53862760 + -Hartree energ DENC = -1163.06495530 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 230.84918340 + PAW double counting = 4409.87806289 -4416.11302928 + entropy T*S EENTRO = 0.00150037 + eigenvalues EBANDS = -382.42383793 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -98.57913781 eV + + energy without entropy = -98.58063818 energy(sigma->0) = -98.57951290 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 0.0441: real time 0.0457 + SETDIJ: cpu time 0.0036: real time 0.0039 + EDDIAG: cpu time 0.7935: real time 0.7957 + RMM-DIIS: cpu time 3.2970: real time 3.3076 + ORTHCH: cpu time 0.0537: real time 0.0539 + DOS: cpu time 0.0075: real time 0.0075 + CHARGE: cpu time 0.3573: real time 0.3579 + MIXING: cpu time 0.0016: real time 0.0016 + -------------------------------------------- + LOOP: cpu time 4.5584: real time 4.5738 + + eigenvalue-minimisations : 10240 + total energy-change (2. order) : 0.1326031E+00 (-0.6034512E-01) + number of electron 60.0000006 magnetization + augmentation part 3.9033224 magnetization + + Broyden mixing: + rms(total) = 0.10296E+00 rms(broyden)= 0.10294E+00 + rms(prec ) = 0.14871E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5474 + 2.4067 1.0644 1.1710 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 146.90699857 + Ewald energy TEWEN = -2087.53862760 + -Hartree energ DENC = -1177.13823050 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 231.78206515 + PAW double counting = 5412.41695662 -5418.85397147 + entropy T*S EENTRO = 0.00165194 + eigenvalues EBANDS = -368.94894447 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -98.44653468 eV + + energy without entropy = -98.44818662 energy(sigma->0) = -98.44694766 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 0.0429: real time 0.0446 + SETDIJ: cpu time 0.0035: real time 0.0036 + EDDIAG: cpu time 0.7913: real time 0.7932 + RMM-DIIS: cpu time 3.3094: real time 3.3224 + ORTHCH: cpu time 0.0537: real time 0.0539 + DOS: cpu time 0.0079: real time 0.0079 + CHARGE: cpu time 0.3592: real time 0.3597 + MIXING: cpu time 0.0017: real time 0.0017 + -------------------------------------------- + LOOP: cpu time 4.5695: real time 4.5869 + + eigenvalue-minimisations : 10243 + total energy-change (2. order) :-0.4460786E-02 (-0.3635682E-02) + number of electron 60.0000006 magnetization + augmentation part 3.8932577 magnetization + + Broyden mixing: + rms(total) = 0.34533E-01 rms(broyden)= 0.34518E-01 + rms(prec ) = 0.52857E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5774 + 1.0036 1.0036 2.4386 1.8639 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 146.90699857 + Ewald energy TEWEN = -2087.53862760 + -Hartree energ DENC = -1180.68672003 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 232.02681441 + PAW double counting = 5666.65476593 -5673.10833363 + entropy T*S EENTRO = 0.00170854 + eigenvalues EBANDS = -365.63316873 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -98.45099546 eV + + energy without entropy = -98.45270400 energy(sigma->0) = -98.45142260 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 0.0426: real time 0.0444 + SETDIJ: cpu time 0.0036: real time 0.0036 + EDDIAG: cpu time 0.7985: real time 0.8004 + RMM-DIIS: cpu time 3.2811: real time 3.3203 + ORTHCH: cpu time 0.0538: real time 0.0539 + DOS: cpu time 0.0075: real time 0.0075 + CHARGE: cpu time 0.3587: real time 0.3612 + MIXING: cpu time 0.0017: real time 0.0018 + -------------------------------------------- + LOOP: cpu time 4.5474: real time 4.5931 + + eigenvalue-minimisations : 10240 + total energy-change (2. order) :-0.1381779E-02 (-0.5191530E-03) + number of electron 60.0000006 magnetization + augmentation part 3.8936367 magnetization + + Broyden mixing: + rms(total) = 0.92284E-02 rms(broyden)= 0.92258E-02 + rms(prec ) = 0.15739E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5674 + 2.4958 1.9541 1.0167 1.0167 1.3538 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 146.90699857 + Ewald energy TEWEN = -2087.53862760 + -Hartree energ DENC = -1180.47955418 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 232.02390403 + PAW double counting = 5726.19905861 -5732.61878043 + entropy T*S EENTRO = 0.00170012 + eigenvalues EBANDS = -365.87264344 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -98.45237724 eV + + energy without entropy = -98.45407736 energy(sigma->0) = -98.45280227 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 0.0422: real time 0.0445 + SETDIJ: cpu time 0.0035: real time 0.0036 + EDDIAG: cpu time 0.7855: real time 0.8004 + RMM-DIIS: cpu time 3.0134: real time 3.0798 + ORTHCH: cpu time 0.0534: real time 0.0546 + DOS: cpu time 0.0075: real time 0.0077 + CHARGE: cpu time 0.3563: real time 0.3639 + MIXING: cpu time 0.0018: real time 0.0020 + -------------------------------------------- + LOOP: cpu time 4.2636: real time 4.3564 + + eigenvalue-minimisations : 9287 + total energy-change (2. order) :-0.3580742E-03 (-0.7392879E-04) + number of electron 60.0000006 magnetization + augmentation part 3.8950608 magnetization + + Broyden mixing: + rms(total) = 0.33056E-02 rms(broyden)= 0.33044E-02 + rms(prec ) = 0.56741E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5707 + 2.4625 2.2805 1.5796 1.0599 1.0599 0.9814 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 146.90699857 + Ewald energy TEWEN = -2087.53862760 + -Hartree energ DENC = -1180.34501552 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 232.01929388 + PAW double counting = 5734.97478683 -5741.38339865 + entropy T*S EENTRO = 0.00169579 + eigenvalues EBANDS = -366.01403568 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -98.45273532 eV + + energy without entropy = -98.45443110 energy(sigma->0) = -98.45315926 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 12) --------------------------------------- + + + POTLOK: cpu time 0.0426: real time 0.0458 + SETDIJ: cpu time 0.0036: real time 0.0040 + EDDIAG: cpu time 0.7917: real time 0.8036 + RMM-DIIS: cpu time 2.3275: real time 2.3547 + ORTHCH: cpu time 0.0560: real time 0.0564 + DOS: cpu time 0.0076: real time 0.0076 + -------------------------------------------- + LOOP: cpu time 3.2291: real time 3.2721 + + eigenvalue-minimisations : 6471 + total energy-change (2. order) :-0.7512131E-04 (-0.1038277E-04) + number of electron 60.0000006 magnetization + augmentation part 3.8950608 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 146.90699857 + Ewald energy TEWEN = -2087.53862760 + -Hartree energ DENC = -1180.42366802 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 232.02471794 + PAW double counting = 5732.01512049 -5738.42257917 + entropy T*S EENTRO = 0.00169553 + eigenvalues EBANDS = -365.94203525 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + 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0.690E+01 0.280E-01 0.242E-01 0.158E-02 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.24709 2.54721 4.59756 1.064268 -0.240069 0.709699 + 0.96484 2.90665 4.47246 -0.572670 0.894982 -0.260024 + -0.59023 1.57999 2.71803 -0.129602 0.311032 -1.092448 + -0.80749 5.28564 0.01536 -0.251615 -0.362281 -0.331039 + 0.43394 0.28479 3.23879 -0.409538 0.124439 -0.376329 + 0.49993 -1.50902 2.89420 0.190856 -0.082359 0.419314 + 1.74502 0.62659 2.96491 0.186340 -0.558161 -0.081466 + -0.86390 2.77900 0.62088 0.262914 -0.080273 0.328385 + 2.10268 -0.80889 2.62312 -0.231363 0.005539 0.164683 + -0.38853 1.70187 1.37949 -0.628758 0.269964 0.733729 + -0.37776 4.33087 1.00648 -0.163825 0.164810 -0.263355 + 2.29460 -1.50019 4.23487 -0.055162 0.410388 0.635515 + 2.02166 -0.54550 5.24099 0.564815 -0.779514 -0.833044 + -1.39574 2.76870 3.23754 0.173341 -0.078498 0.246379 + ----------------------------------------------------------------------------------- + total drift: -0.002427 -0.005668 0.002356 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -98.49812024 eV + + energy without entropy= -98.49972750 energy(sigma->0) = -98.49852205 + + d Force = 0.1456122E-01[-0.175E-01, 0.466E-01] d Energy = 0.4530980E-01-0.307E-01 + d Force =-0.3274266E+01[-0.344E+01,-0.311E+01] d Ewald =-0.2760707E+02 0.243E+02 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0460: real time 0.0469 + + +-------------------------------------------------------------------------------------------------------- + + + Steepest descent step on ions: + trial-energy change: -0.045310 1 .order -0.048945 -0.367204 0.269313 + (g-gl).g = 0.367E+00 g.g = 0.367E+00 gl.gl = 0.000E+00 + g(Force) = 0.460E-01 g(Stress)= 0.321E+00 ortho = 0.000E+00 + gamma = 0.00000 + trial = 1.00000 + opt step = 0.56849 (harmonic = 0.57690) maximal distance =0.01023556 + next E = -98.556518 (d E = -0.10371) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0481: real time 0.0500 + FEWALD: cpu time 0.0006: real time 0.0006 + GENKIN: cpu time 0.0407: real time 0.0413 + ORTHCH: cpu time 0.2534: real time 0.2594 + LOOP+: cpu time 43.0269: real time 43.7668 + + +--------------------------------------- Iteration 3( 1) --------------------------------------- + + + POTLOK: cpu time 0.0426: real time 0.0452 + SETDIJ: cpu time 0.0035: real time 0.0035 + EDDAV: cpu time 4.3258: real time 4.3883 + DOS: cpu time 0.0077: real time 0.0078 + CHARGE: cpu time 0.3553: real time 0.3624 + MIXING: cpu time 0.0015: real time 0.0015 + -------------------------------------------- + LOOP: cpu time 4.7364: real time 4.8087 + + eigenvalue-minimisations : 11784 + total energy-change (2. order) :-0.1704091E+00 (-0.4864128E+00) + number of electron 60.0000000 magnetization + augmentation part 3.7953909 magnetization + + Broyden mixing: + rms(total) = 0.24371E+00 rms(broyden)= 0.24357E+00 + rms(prec ) = 0.39611E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 143.09345939 + Ewald energy TEWEN = -2071.83328434 + -Hartree energ DENC = -1197.40864083 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 231.89369250 + PAW double counting = 5450.12539634 -5456.24725297 + entropy T*S EENTRO = 0.00163668 + eigenvalues EBANDS = -361.21910969 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -98.66853584 eV + + energy without entropy = -98.67017252 energy(sigma->0) = -98.66894501 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 2) --------------------------------------- + + + POTLOK: cpu time 0.0419: real time 0.0447 + SETDIJ: cpu time 0.0035: real time 0.0035 + EDDIAG: cpu time 0.7901: real time 0.8029 + RMM-DIIS: cpu time 3.3160: real time 3.3505 + ORTHCH: cpu time 0.0537: real time 0.0542 + DOS: cpu time 0.0077: real time 0.0078 + CHARGE: cpu time 0.3618: real time 0.3649 + MIXING: cpu time 0.0015: real time 0.0015 + -------------------------------------------- + LOOP: cpu time 4.5763: real time 4.6302 + + eigenvalue-minimisations : 10240 + total energy-change (2. order) : 0.1042838E+00 (-0.3623114E-01) + number of electron 60.0000000 magnetization + augmentation part 3.8610000 magnetization + + Broyden mixing: + rms(total) = 0.65185E-01 rms(broyden)= 0.65101E-01 + rms(prec ) = 0.10079E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1914 + 1.1914 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 143.09345939 + Ewald energy TEWEN = -2071.83328434 + -Hartree energ DENC = -1186.48680916 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 231.21121294 + PAW double counting = 5494.62030129 -5500.68491859 + entropy T*S EENTRO = 0.00167467 + eigenvalues EBANDS = -371.41145528 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -98.56425202 eV + + energy without entropy = -98.56592669 energy(sigma->0) = -98.56467068 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 3) --------------------------------------- + + + POTLOK: cpu time 0.0423: real time 0.0445 + SETDIJ: cpu time 0.0035: real time 0.0035 + EDDIAG: cpu time 0.8048: real time 0.8077 + RMM-DIIS: cpu time 3.3346: real time 3.3697 + ORTHCH: cpu time 0.0543: real time 0.0548 + DOS: cpu time 0.0078: real time 0.0078 + CHARGE: cpu time 0.3596: real time 0.3620 + MIXING: cpu time 0.0016: real time 0.0016 + -------------------------------------------- + LOOP: cpu time 4.6084: real time 4.6516 + + eigenvalue-minimisations : 10240 + total energy-change (2. order) : 0.6706531E-02 (-0.1784655E-02) + number of electron 60.0000000 magnetization + augmentation part 3.8673352 magnetization + + Broyden mixing: + rms(total) = 0.29845E-01 rms(broyden)= 0.29830E-01 + rms(prec ) = 0.47235E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4461 + 1.0814 1.8109 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 143.09345939 + Ewald energy TEWEN = -2071.83328434 + -Hartree energ DENC = -1185.27411615 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 231.13214582 + PAW double counting = 5528.97386257 -5535.12089719 + entropy T*S EENTRO = 0.00166441 + eigenvalues EBANDS = -372.45594706 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -98.55754548 eV + + energy without entropy = -98.55920989 energy(sigma->0) = -98.55796159 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 4) --------------------------------------- + + + POTLOK: cpu time 0.0423: real time 0.0463 + SETDIJ: cpu time 0.0037: real time 0.0037 + EDDIAG: cpu time 0.7926: real time 0.8034 + RMM-DIIS: cpu time 3.3085: real time 3.3625 + ORTHCH: cpu time 0.0533: real time 0.0544 + DOS: cpu time 0.0069: real time 0.0070 + CHARGE: cpu time 0.3544: real time 0.3624 + MIXING: cpu time 0.0016: real time 0.0016 + -------------------------------------------- + LOOP: cpu time 4.5632: real time 4.6412 + + eigenvalue-minimisations : 10240 + total energy-change (2. order) : 0.2032134E-02 (-0.2747340E-03) + number of electron 60.0000000 magnetization + augmentation part 3.8635854 magnetization + + Broyden mixing: + rms(total) = 0.98421E-02 rms(broyden)= 0.98394E-02 + rms(prec ) = 0.14905E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4396 + 2.2591 1.0299 1.0299 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 143.09345939 + Ewald energy TEWEN = -2071.83328434 + -Hartree energ DENC = -1185.36396110 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 231.13482864 + PAW double counting = 5555.27082692 -5561.49777342 + entropy T*S EENTRO = 0.00167183 + eigenvalues EBANDS = -372.28684834 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -98.55551335 eV + + energy without entropy = -98.55718518 energy(sigma->0) = -98.55593131 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 5) --------------------------------------- + + + POTLOK: cpu time 0.0424: real time 0.0447 + SETDIJ: cpu time 0.0036: real time 0.0036 + EDDIAG: cpu time 0.7958: real time 0.8041 + RMM-DIIS: cpu time 2.6408: real time 2.6585 + ORTHCH: cpu time 0.0531: real time 0.0541 + DOS: cpu time 0.0077: real time 0.0079 + CHARGE: cpu time 0.3608: real time 0.3638 + MIXING: cpu time 0.0017: real time 0.0017 + -------------------------------------------- + LOOP: cpu time 3.9060: real time 3.9385 + + eigenvalue-minimisations : 7579 + total energy-change (2. order) : 0.1425420E-03 (-0.4012904E-04) + number of electron 60.0000000 magnetization + augmentation part 3.8637920 magnetization + + Broyden mixing: + rms(total) = 0.20458E-02 rms(broyden)= 0.20426E-02 + rms(prec ) = 0.34108E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4365 + 2.2510 1.0427 1.0427 1.4097 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 143.09345939 + Ewald energy TEWEN = -2071.83328434 + -Hartree energ DENC = -1185.11077540 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 231.11841020 + PAW double counting = 5564.07232556 -5570.32203541 + entropy T*S EENTRO = 0.00166759 + eigenvalues EBANDS = -372.50070547 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -98.55537081 eV + + energy without entropy = -98.55703840 energy(sigma->0) = -98.55578771 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 6) --------------------------------------- + + + POTLOK: cpu time 0.0421: real time 0.0451 + SETDIJ: cpu time 0.0035: real time 0.0035 + EDDIAG: cpu time 0.8039: real time 0.8075 + RMM-DIIS: cpu time 2.2802: real time 2.3100 + ORTHCH: cpu time 0.0572: real time 0.0575 + DOS: cpu time 0.0076: real time 0.0077 + -------------------------------------------- + LOOP: cpu time 3.1946: real time 3.2314 + + eigenvalue-minimisations : 6084 + total energy-change (2. order) :-0.4982669E-05 (-0.3814231E-05) + number of electron 60.0000000 magnetization + augmentation part 3.8637920 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 143.09345939 + Ewald energy TEWEN = -2071.83328434 + -Hartree energ DENC = -1185.09605586 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 231.11745553 + PAW double counting = 5564.18592911 -5570.43530033 + entropy T*S EENTRO = 0.00166873 + eigenvalues EBANDS = -372.51481509 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -98.55537579 eV + + energy without entropy = -98.55704452 energy(sigma->0) = -98.55579297 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge radii are 0.7672 0.7215 0.7672 0.7215 0.7672 0.7215 0.7672 0.7215 0.7672 0.7215) + (the norm of the test charge is 1.0000) + 1 -31.7220 2 -73.8574 3 -31.0325 4 -73.5489 5 -30.1491 + 6 -30.7060 7 -73.4225 8 -30.0144 9 -29.0800 10 -73.7729 + 11 -28.6275 12 -30.7476 13 -73.5419 14 -75.6514 + + + + E-fermi : 2.8432 XC(G=0): -9.8327 alpha+bet : -9.8916 + + diff --git a/tests/poscars/OUTCAR.ch4.ml b/tests/poscars/OUTCAR.ch4.ml new file mode 100644 index 000000000..475530bcf --- /dev/null +++ b/tests/poscars/OUTCAR.ch4.ml @@ -0,0 +1,3289 @@ + vasp.6.3.0 20Jan22 (build May 08 2022 00:08:36) gamma-only + + executed on LinuxIFC date 2022.05.12 14:11:53 + running 16 mpi-ranks, with 1 threads/rank + distrk: each k-point on 16 cores, 1 groups + distr: one band on NCORE= 4 cores, 4 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + SYSTEM = CH4 + NCORE = 4 + KGAMMA = .TRUE. + KSPACING = 1.0 + ENCUT = 520.0 + PREC = Normal + ISTART = 0 + LWAVE = .FALSE. + LCHARG = .FALSE. + ISMEAR = 0 + SIGMA = 0.05 + EDIFF = 1e-5 + LREAL = .FALSE. + NELM = 200 + NELMIN = 4 + IBRION = 0 + MDALGO = 3 + ISIF = 3 + ALGO = Fast + ISYM = 0 + TEBEG = 10 + TEEND = 10 + NSW = 10 + POTIM = 1 + LANGEVIN_GAMMA = 1 1 + LANGEVIN_GAMMA_L = 1 + PMASS = 10 + PSTRESS = 1.0 + NWRITE = 2 + NBLOCK = 1 + ML_LMLFF = .TRUE. + ML_ISTART = 0 + ML_MB = 2000 + ML_WTOTEN = 10 + ML_WTIFOR = 10 + RANDOM_SEED = 283862281 0 0 + + POTCAR: PAW_GGA H 07Jul1998 + POTCAR: PAW_GGA C 05Jan2001 + POTCAR: PAW_GGA H 07Jul1998 + VRHFIN =H: ultrasoft test + LEXCH = 91 + EATOM = 12.5313 eV, .9210 Ry + + TITEL = PAW_GGA H 07Jul1998 + LULTRA = F use ultrasoft PP ? + IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no + RPACOR = .000 partial core radius + POMASS = 1.000; ZVAL = 1.000 mass and valenz + RCORE = 1.100 outmost cutoff radius + RWIGS = .700; RWIGS = .370 wigner-seitz radius (au A) + ENMAX = 250.000; ENMIN = 200.000 eV + RCLOC = .701 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 400.000 + RMAX = 2.174 core radius for proj-oper + RAUG = 1.200 factor for augmentation sphere + RDEP = 1.112 core radius for depl-charge + QCUT = -5.749; QGAM = 11.498 optimization parameters + + Description + l E TYP RCUT TYP RCUT + 0 .000 23 1.100 + 0 .500 23 1.100 + 1 -.300 23 1.100 + local pseudopotential read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 3 + number of lm-projection operators is LMMAX = 5 + + POTCAR: PAW_GGA C 05Jan2001 + VRHFIN =C: s2p2 + LEXCH = 91 + EATOM = 147.4688 eV, 10.8386 Ry + + TITEL = PAW_GGA C 05Jan2001 + LULTRA = F use ultrasoft PP ? + IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no + RPACOR = .000 partial core radius + POMASS = 12.011; ZVAL = 4.000 mass and valenz + RCORE = 1.500 outmost cutoff radius + RWIGS = 1.630; RWIGS = .863 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 644.873 + DEXC = .000 + RMAX = 2.266 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.501 radius for radial grids + RDEPT = 1.300 core radius for aug-charge + QCUT = -5.516; QGAM = 11.033 optimization parameters + + Description + l E TYP RCUT TYP RCUT + 0 .000 23 1.200 + 0 .000 23 1.200 + 1 .000 23 1.500 + 1 2.500 23 1.500 + 2 .000 7 1.500 + local pseudopotential read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + PAW_GGA H 07Jul1998 : + energy of atom 1 EATOM= -12.5313 + kinetic energy error for atom= 0.0014 (will be added to EATOM!!) + PAW_GGA C 05Jan2001 : + energy of atom 2 EATOM= -147.4688 + kinetic energy error for atom= 0.0071 (will be added to EATOM!!) + + + POSCAR: POSCAR file written by OVITO + positions in direct lattice + velocities in cartesian coordinates + + MD-specific parameters + MDALGO = 3 + LANGEVIN_GAMMA = 1.000 1.000 + LANGEVIN_GAMMA_L = 1.000 + CNEXP = 9.000 14.000 + exchange correlation table for LEXCH = 7 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.538 0.407 0.361- 5 1.10 + 2 0.395 0.480 0.438- 5 1.10 + 3 0.552 0.565 0.443- 5 1.10 + 4 0.528 0.416 0.539- 5 1.10 + 5 0.503 0.467 0.445- 1 1.10 4 1.10 3 1.10 2 1.10 + + +IMPORTANT INFORMATION: All symmetrisations will be switched off! +NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. + + +---------------------------------------------------------------------------------------- + + Primitive cell + + volume of cell : 1000.0000 + + direct lattice vectors reciprocal lattice vectors + 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 + 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 + 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 + + length of vectors + 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 + + position of ions in fractional coordinates (direct lattice) + 0.538154339 0.406860801 0.360573014 + 0.394539656 0.480320569 0.438468840 + 0.552092428 0.565450285 0.442708738 + 0.528185305 0.416414755 0.539182657 + 0.503250593 0.467255160 0.445232341 + + ion indices of the primitive-cell ions + primitive index ion index + 1 1 + 2 2 + 3 3 + 4 4 + 5 5 + +---------------------------------------------------------------------------------------- + + + ----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| The requested file could not be found or opened for reading | +| k-point information. Automatic k-point generation is used as a | +| fallback, which may lead to unwanted results. | +| | + ----------------------------------------------------------------------------- + + + +Automatic generation of k-mesh. + Grid dimensions derived from KSPACING: + generate k-points for: 1 1 1 + + Generating k-lattice: + + Cartesian coordinates Fractional coordinates (reciprocal lattice) + 0.100000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 + 0.000000000 0.100000000 0.000000000 0.000000000 1.000000000 0.000000000 + 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 1.000000000 + + Length of vectors + 0.100000000 0.100000000 0.100000000 + + Shift w.r.t. Gamma in fractional coordinates (k-lattice) + 0.000000000 0.000000000 0.000000000 + + + Subroutine IBZKPT returns following result: + =========================================== + + Found 1 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 8 + number of dos NEDOS = 301 number of ions NIONS = 5 + non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 + total plane-waves NPLWV = 175616 + max r-space proj IRMAX = 1 max aug-charges IRDMAX= 2272 + dimension x,y,z NGX = 56 NGY = 56 NGZ = 56 + dimension x,y,z NGXF= 112 NGYF= 112 NGZF= 112 + support grid NGXF= 112 NGYF= 112 NGZF= 112 + ions per type = 4 1 + NGX,Y,Z is equivalent to a cutoff of 9.31, 9.31, 9.31 a.u. + NGXF,Y,Z is equivalent to a cutoff of 18.62, 18.62, 18.62 a.u. + + SYSTEM = CH4 + POSCAR = POSCAR file written by OVITO + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = normal normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + Electronic Relaxation 1 + ENCUT = 520.0 eV 38.22 Ry 6.18 a.u. 18.59 18.59 18.59*2*pi/ulx,y,z + ENINI = 520.0 initial cutoff + ENAUG = 644.9 eV augmentation charge cutoff + NELM = 200; NELMIN= 4; NELMDL= -5 # of ELM steps + EDIFF = 0.1E-04 stopping-criterion for ELM + LREAL = F real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = 0.00000 0.00000 + Ionic relaxation + EDIFFG = 0.1E-03 stopping-criterion for IOM + NSW = 10 number of steps for IOM + NBLOCK = 1; KBLOCK = 10 inner block; outer block + IBRION = 0 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 0 steps in history (QN), initial steepest desc. (CG) + ISIF = 3 stress and relaxation + IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 0 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 1.0000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 10.0; TEEND = 10.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+46 mass= -0.229E-26a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 10.0 distance and # of slots for P.C. + PSTRESS= 1.0 pullay stress + + Mass of Ions in am + POMASS = 1.00 12.01 + Ionic Valenz + ZVAL = 1.00 4.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 + NELECT = 8.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 68 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0010 energy-eigenvalue tresh-hold + EBREAK = 0.31E-06 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 200.00 1349.67 + Fermi-wavevector in a.u.,A,eV,Ry = 0.327420 0.618734 1.458594 0.107204 + Thomas-Fermi vector in A = 1.220131 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 7 internal setting for exchange type + LIBXC = F Libxc + VOSKOWN = 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Optional k-point grid parameters + LKPOINTS_OPT = F use optional k-point grid + KPOINTS_OPT_MODE= 1 mode for optional k-point grid + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + + + +-------------------------------------------------------------------------------------------------------- + + + molecular dynamics for ions + using a microcanonical ensemble + charge density and potential will be updated during run + non-spin polarized calculation + RMM-DIIS sequential band-by-band and + variant of blocked Davidson during initial phase + perform sub-space diagonalisation + before iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 4 + reciprocal scheme for non local part + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Gauss-broadening in eV SIGMA = 0.05 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 520.00 + volume of cell : 1000.00 + direct lattice vectors reciprocal lattice vectors + 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 + 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 + 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 + + length of vectors + 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 + + + + k-points in units of 2pi/SCALE and weight: read from INCAR + 0.00000000 0.00000000 0.00000000 1.000 + + k-points in reciprocal lattice and weights: read from INCAR + 0.00000000 0.00000000 0.00000000 1.000 + + position of ions in fractional coordinates (direct lattice) + 0.53815434 0.40686080 0.36057301 + 0.39453966 0.48032057 0.43846884 + 0.55209243 0.56545029 0.44270874 + 0.52818530 0.41641476 0.53918266 + 0.50325059 0.46725516 0.44523234 + + position of ions in cartesian coordinates (Angst): + 5.38154339 4.06860801 3.60573014 + 3.94539656 4.80320569 4.38468840 + 5.52092428 5.65450285 4.42708738 + 5.28185305 4.16414755 5.39182657 + 5.03250593 4.67255160 4.45232341 + + + +-------------------------------------------------------------------------------------------------------- + + + use parallel FFT for orbitals z direction half grid + k-point 1 : 0.0000 0.0000 0.0000 plane waves: 13481 + + maximum and minimum number of plane-waves per node : 3374 3363 + + maximum number of plane-waves: 13481 + maximum index in each direction: + IXMAX= 18 IYMAX= 18 IZMAX= 18 + IXMIN= -18 IYMIN= -18 IZMIN= 0 + + + parallel 3D FFT for wavefunctions: + minimum data exchange during FFTs selected (reduces bandwidth) + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP MPI-rank0 41513. kBytes +======================================================================= + + base : 30000. kBytes + nonl-proj : 699. kBytes + fftplans : 3956. kBytes + grid : 6748. kBytes + one-center: 3. kBytes + wavefun : 107. kBytes + + INWAV: cpu time 0.0000: real time 0.0001 + Broyden mixing: mesh for mixing (old mesh) + NGX = 37 NGY = 37 NGZ = 37 + (NGX =112 NGY =112 NGZ =112) + gives a total of 50653 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 8.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for augmentation-charges 90 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.177 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 3x 3x 3 + + FEWALD: cpu time 0.0013: real time 0.0015 + OFIELD: cpu time 0.0000: real time 0.0000 + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + in kB 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + external pressure = -1.00 kB Pullay stress = 1.00 kB + + kinetic pressure (ideal gas correction) = 0.00 kB + total pressure = 0.00 kB + Total+kin. 0.000 0.000 0.000 0.000 0.000 0.000 + volume of cell : 1000.00 + direct lattice vectors reciprocal lattice vectors + 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 + 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 + 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 + + length of vectors + 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 5.38154 4.06861 3.60573 0.000000 0.000000 0.000000 + 3.94540 4.80321 4.38469 0.000000 0.000000 0.000000 + 5.52092 5.65450 4.42709 0.000000 0.000000 0.000000 + 5.28185 4.16415 5.39183 0.000000 0.000000 0.000000 + 5.03251 4.67255 4.45232 0.000000 0.000000 0.000000 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = 0.00000000 eV + + ML energy without entropy= 0.00000000 ML energy(sigma->0) = 0.00000000 + + enthalpy is ML TOTEN = 0.62415064 eV P V= 0.62415064 + + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.0594: real time 0.0680 + SETDIJ: cpu time 0.0020: real time 0.0044 + EDDAV: cpu time 0.0231: real time 0.0316 + DOS: cpu time 0.0009: real time 0.0027 + -------------------------------------------- + LOOP: cpu time 0.0854: real time 0.1066 + + eigenvalue-minimisations : 16 + total energy-change (2. order) : 0.6999765E+02 (-0.1857416E+03) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23919328 + Ewald energy TEWEN = 128.68270354 + -Hartree energ DENC = -244.12240337 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 22.64847752 + PAW double counting = 41.11719426 -42.35612335 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -33.79259455 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 69.99764688 eV + + energy without entropy = 69.99764688 energy(sigma->0) = 69.99764688 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 0.0261: real time 0.0261 + DOS: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0262: real time 0.0262 + + eigenvalue-minimisations : 32 + total energy-change (2. order) :-0.6232328E+02 (-0.6232328E+02) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23919328 + Ewald energy TEWEN = 128.68270354 + -Hartree energ DENC = -244.12240337 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 22.64847752 + PAW double counting = 41.11719426 -42.35612335 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -96.11587390 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 7.67436753 eV + + energy without entropy = 7.67436753 energy(sigma->0) = 7.67436753 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 0.0146: real time 0.0148 + DOS: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0147: real time 0.0149 + + eigenvalue-minimisations : 16 + total energy-change (2. order) :-0.3181075E+02 (-0.3181075E+02) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23919328 + Ewald energy TEWEN = 128.68270354 + -Hartree energ DENC = -244.12240337 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 22.64847752 + PAW double counting = 41.11719426 -42.35612335 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -127.92662209 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.13638066 eV + + energy without entropy = -24.13638066 energy(sigma->0) = -24.13638066 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 0.0145: real time 0.0147 + DOS: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0146: real time 0.0148 + + eigenvalue-minimisations : 16 + total energy-change (2. order) :-0.3413468E+01 (-0.3413468E+01) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23919328 + Ewald energy TEWEN = 128.68270354 + -Hartree energ DENC = -244.12240337 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 22.64847752 + PAW double counting = 41.11719426 -42.35612335 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -131.34009031 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -27.54984888 eV + + energy without entropy = -27.54984888 energy(sigma->0) = -27.54984888 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 0.0247: real time 0.0248 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0064: real time 0.0081 + MIXING: cpu time 0.0041: real time 0.0059 + -------------------------------------------- + LOOP: cpu time 0.0354: real time 0.0389 + + eigenvalue-minimisations : 32 + total energy-change (2. order) :-0.1233522E+00 (-0.1233522E+00) + number of electron 8.0000007 magnetization + augmentation part 0.2323676 magnetization + + Broyden mixing: + rms(total) = 0.84942E+00 rms(broyden)= 0.84931E+00 + rms(prec ) = 0.12300E+01 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23919328 + Ewald energy TEWEN = 128.68270354 + -Hartree energ DENC = -244.12240337 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 22.64847752 + PAW double counting = 41.11719426 -42.35612335 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -131.46344255 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -27.67320112 eV + + energy without entropy = -27.67320112 energy(sigma->0) = -27.67320112 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 0.0581: real time 0.0582 + SETDIJ: cpu time 0.0009: real time 0.0009 + EDDIAG: cpu time 0.0124: real time 0.0219 + RMM-DIIS: cpu time 0.0139: real time 0.0147 + ORTHCH: cpu time 0.0002: real time 0.0002 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0053: real time 0.0053 + MIXING: cpu time 0.0027: real time 0.0035 + -------------------------------------------- + LOOP: cpu time 0.0936: real time 0.1048 + + eigenvalue-minimisations : 16 + total energy-change (2. order) : 0.2944242E+01 (-0.4748563E+00) + number of electron 8.0000007 magnetization + augmentation part 0.2052833 magnetization + + Broyden mixing: + rms(total) = 0.37023E+00 rms(broyden)= 0.37021E+00 + rms(prec ) = 0.51924E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3828 + 1.3828 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23919328 + Ewald energy TEWEN = 128.68270354 + -Hartree energ DENC = -263.92806877 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 23.86234804 + PAW double counting = 69.00369650 -70.45380803 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -109.71622293 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.72895883 eV + + energy without entropy = -24.72895883 energy(sigma->0) = -24.72895883 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 0.0593: real time 0.0595 + SETDIJ: cpu time 0.0009: real time 0.0009 + EDDIAG: cpu time 0.0034: real time 0.0034 + RMM-DIIS: cpu time 0.0132: real time 0.0132 + ORTHCH: cpu time 0.0002: real time 0.0002 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0050: real time 0.0050 + MIXING: cpu time 0.0018: real time 0.0018 + -------------------------------------------- + LOOP: cpu time 0.0839: real time 0.0841 + + eigenvalue-minimisations : 16 + total energy-change (2. order) : 0.4217318E+00 (-0.1875670E+00) + number of electron 8.0000007 magnetization + augmentation part 0.1908460 magnetization + + Broyden mixing: + rms(total) = 0.20477E+00 rms(broyden)= 0.20472E+00 + rms(prec ) = 0.25962E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0981 + 1.7106 2.4856 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23919328 + Ewald energy TEWEN = 128.68270354 + -Hartree energ DENC = -276.64447254 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 24.76761791 + PAW double counting = 86.49593432 -88.01099629 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -97.41840673 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.30722698 eV + + energy without entropy = -24.30722698 energy(sigma->0) = -24.30722698 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 0.0556: real time 0.0557 + SETDIJ: cpu time 0.0009: real time 0.0009 + EDDIAG: cpu time 0.0033: real time 0.0033 + RMM-DIIS: cpu time 0.0131: real time 0.0131 + ORTHCH: cpu time 0.0003: real time 0.0003 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0049: real time 0.0049 + MIXING: cpu time 0.0021: real time 0.0021 + -------------------------------------------- + LOOP: cpu time 0.0801: real time 0.0803 + + eigenvalue-minimisations : 16 + total energy-change (2. order) : 0.1493866E+00 (-0.4073743E-01) + number of electron 8.0000007 magnetization + augmentation part 0.1942004 magnetization + + Broyden mixing: + rms(total) = 0.80159E-01 rms(broyden)= 0.80158E-01 + rms(prec ) = 0.11958E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5868 + 2.4490 0.8688 1.4426 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23919328 + Ewald energy TEWEN = 128.68270354 + -Hartree energ DENC = -279.85430287 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 25.22242630 + PAW double counting = 86.90836895 -88.31856446 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -94.61886465 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.15784036 eV + + energy without entropy = -24.15784036 energy(sigma->0) = -24.15784036 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 0.0559: real time 0.0560 + SETDIJ: cpu time 0.0009: real time 0.0009 + EDDIAG: cpu time 0.0033: real time 0.0033 + RMM-DIIS: cpu time 0.0129: real time 0.0130 + ORTHCH: cpu time 0.0002: real time 0.0002 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0049: real time 0.0049 + MIXING: cpu time 0.0020: real time 0.0020 + -------------------------------------------- + LOOP: cpu time 0.0803: real time 0.0804 + + eigenvalue-minimisations : 16 + total energy-change (2. order) : 0.2753904E-01 (-0.3356277E-02) + number of electron 8.0000007 magnetization + augmentation part 0.1933423 magnetization + + Broyden mixing: + rms(total) = 0.49990E-01 rms(broyden)= 0.49990E-01 + rms(prec ) = 0.76800E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5906 + 1.8279 1.8279 1.3533 1.3533 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23919328 + Ewald energy TEWEN = 128.68270354 + -Hartree energ DENC = -281.34977031 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 25.29664039 + PAW double counting = 88.88104200 -90.31680163 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -93.14450813 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.13030132 eV + + energy without entropy = -24.13030132 energy(sigma->0) = -24.13030132 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 0.0556: real time 0.0560 + SETDIJ: cpu time 0.0009: real time 0.0009 + EDDIAG: cpu time 0.0033: real time 0.0033 + RMM-DIIS: cpu time 0.0130: real time 0.0130 + ORTHCH: cpu time 0.0002: real time 0.0002 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0049: real time 0.0049 + MIXING: cpu time 0.0023: real time 0.0023 + -------------------------------------------- + LOOP: cpu time 0.0802: real time 0.0806 + + eigenvalue-minimisations : 16 + total energy-change (2. order) :-0.5752872E-02 (-0.2159009E-01) + number of electron 8.0000007 magnetization + augmentation part 0.1896610 magnetization + + Broyden mixing: + rms(total) = 0.64119E-01 rms(broyden)= 0.64115E-01 + rms(prec ) = 0.85062E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.7914 + 2.9369 2.4806 0.9636 1.2878 1.2878 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23919328 + Ewald energy TEWEN = 128.68270354 + -Hartree energ DENC = -283.96361568 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 25.35709251 + PAW double counting = 90.61238336 -92.09095073 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -90.55406001 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.13605419 eV + + energy without entropy = -24.13605419 energy(sigma->0) = -24.13605419 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 0.0529: real time 0.0531 + SETDIJ: cpu time 0.0009: real time 0.0009 + EDDIAG: cpu time 0.0033: real time 0.0033 + RMM-DIIS: cpu time 0.0132: real time 0.0132 + ORTHCH: cpu time 0.0002: real time 0.0002 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0049: real time 0.0049 + MIXING: cpu time 0.0023: real time 0.0023 + -------------------------------------------- + LOOP: cpu time 0.0778: real time 0.0779 + + eigenvalue-minimisations : 16 + total energy-change (2. order) : 0.2374416E-01 (-0.2168259E-02) + number of electron 8.0000007 magnetization + augmentation part 0.1904599 magnetization + + Broyden mixing: + rms(total) = 0.13585E-01 rms(broyden)= 0.13585E-01 + rms(prec ) = 0.19949E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8785 + 3.9503 2.1794 1.6771 0.9410 1.2617 1.2617 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23919328 + Ewald energy TEWEN = 128.68270354 + -Hartree energ DENC = -284.36569701 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 25.40602284 + PAW double counting = 89.08931980 -90.54081604 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -90.20423597 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 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0.9935 0.9531 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23919328 + Ewald energy TEWEN = 128.68270354 + -Hartree energ DENC = -284.52848187 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 25.39819219 + PAW double counting = 89.09346772 -90.53922434 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -90.05134988 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.12429982 eV + + energy without entropy = -24.12429982 energy(sigma->0) = -24.12429982 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 14) --------------------------------------- + + + POTLOK: cpu time 0.0493: real time 0.0494 + SETDIJ: cpu time 0.0009: real time 0.0009 + EDDIAG: cpu time 0.0034: real time 0.0034 + RMM-DIIS: cpu time 0.0129: real time 0.0129 + ORTHCH: cpu time 0.0002: real time 0.0002 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0050: real time 0.0050 + MIXING: cpu time 0.0026: real time 0.0026 + -------------------------------------------- + LOOP: cpu time 0.0743: real time 0.0744 + + eigenvalue-minimisations : 16 + total energy-change (2. order) :-0.3192683E-02 (-0.7624847E-03) + number of electron 8.0000007 magnetization + augmentation part 0.1912804 magnetization + + Broyden mixing: + rms(total) = 0.13606E-01 rms(broyden)= 0.13605E-01 + rms(prec ) = 0.19348E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.3626 + 6.5374 4.3140 2.5610 2.1865 1.3075 1.3075 1.1135 1.0034 0.9324 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23919328 + Ewald energy TEWEN = 128.68270354 + -Hartree energ DENC = -284.15389486 + 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197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.12676499 eV + + energy without entropy = -24.12676499 energy(sigma->0) = -24.12676499 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 16) --------------------------------------- + + + POTLOK: cpu time 0.0480: real time 0.0492 + SETDIJ: cpu time 0.0009: real time 0.0009 + EDDIAG: cpu time 0.0033: real time 0.0033 + RMM-DIIS: cpu time 0.0130: real time 0.0130 + ORTHCH: cpu time 0.0003: real time 0.0003 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0048: real time 0.0048 + MIXING: cpu time 0.0031: real time 0.0031 + -------------------------------------------- + LOOP: cpu time 0.0735: real time 0.0747 + + eigenvalue-minimisations : 16 + total energy-change (2. order) :-0.1791412E-03 (-0.2065426E-04) + number of electron 8.0000007 magnetization + augmentation part 0.1908472 magnetization + + Broyden mixing: + rms(total) = 0.23969E-03 rms(broyden)= 0.23940E-03 + rms(prec ) = 0.53105E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.4806 + 7.7572 5.1870 2.8325 2.8325 2.0944 1.3182 1.3182 1.0757 0.9696 0.9507 + 0.9507 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23919328 + Ewald energy TEWEN = 128.68270354 + -Hartree energ DENC = -284.64325100 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 25.39810953 + PAW double counting = 89.20067227 -90.65026209 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -89.93530920 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.12694413 eV + + energy without entropy = -24.12694413 energy(sigma->0) = 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eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.4194 + 8.0154 5.1811 3.4343 2.5600 2.0070 1.3182 1.3182 1.3149 1.0597 0.9315 + 0.9461 0.9461 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23919328 + Ewald energy TEWEN = 128.68270354 + -Hartree energ DENC = -284.63349018 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 25.39651980 + PAW double counting = 89.19533399 -90.64480882 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -89.94372002 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.12706886 eV + + energy without entropy = -24.12706886 energy(sigma->0) = -24.12706886 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 18) 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SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = 0.00000000 eV + + ML energy without entropy= 0.00000000 ML energy(sigma->0) = 0.00000000 + + enthalpy is ML TOTEN = 0.62422858 eV P V= 0.62422858 + + WAVPRE: cpu time 0.0086: real time 0.0088 + FEWALD: cpu time 0.0007: real time 0.0007 + GENKIN: cpu time 0.0005: real time 0.0006 + ORTHCH: cpu time 0.0010: real time 0.0010 + LOOP+: cpu time 1.4332: real time 1.5063 + + +--------------------------------------- Iteration 2( 1) --------------------------------------- + + + POTLOK: cpu time 0.0526: real time 0.0531 + SETDIJ: cpu time 0.0009: real time 0.0009 + EDDAV: cpu time 0.0266: real time 0.0266 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0049: real time 0.0049 + MIXING: cpu time 0.0023: real time 0.0022 + -------------------------------------------- + LOOP: cpu time 0.0875: real time 0.0879 + + eigenvalue-minimisations : 32 + total energy-change (2. order) :-0.1706435E-03 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iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23913775 + Ewald energy TEWEN = 129.12002510 + -Hartree energ DENC = -284.91442329 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 25.41084863 + PAW double counting = 89.30894760 -90.76019412 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -90.11295880 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.12741759 eV + + energy without entropy = -24.12741759 energy(sigma->0) = -24.12741759 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 2) --------------------------------------- + + + POTLOK: cpu time 0.0573: real time 0.0575 + SETDIJ: cpu time 0.0009: real time 0.0009 + EDDIAG: cpu time 0.0039: real time 0.0039 + 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129.12002510 + -Hartree energ DENC = -285.01556747 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 25.41650856 + PAW double counting = 89.54721031 -90.99833546 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -90.01754980 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.12737148 eV + + energy without entropy = -24.12737148 energy(sigma->0) = -24.12737148 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge radii are 0.5201 0.6991 + (the norm of the test charge is 1.0000) + 1 -41.5730 2 -41.5669 3 -41.5745 4 -41.5692 5 -58.9867 + + + + E-fermi : -9.1185 XC(G=0): -0.6228 alpha+bet : -0.2111 + + Fermi energy: -9.1185412810 + + k-point 1 : 0.0000 0.0000 0.0000 + band No. band energies occupation + 1 -16.9357 2.00000 + 2 -9.3595 2.00000 + 3 -9.3573 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ewald-force non-local-force convergence-correction + ----------------------------------------------------------------------------------------------- + -.169E+02 0.292E+02 0.409E+02 0.186E+02 -.322E+02 -.452E+02 -.178E+01 0.307E+01 0.431E+01 -.429E-03 0.101E-02 0.133E-02 + 0.524E+02 -.634E+01 0.327E+01 -.579E+02 0.700E+01 -.362E+01 0.553E+01 -.669E+00 0.345E+00 0.178E-02 -.434E-04 -.231E-04 + -.236E+02 -.474E+02 0.121E+01 0.261E+02 0.524E+02 -.134E+01 -.249E+01 -.500E+01 0.128E+00 -.677E-03 -.156E-02 0.845E-06 + -.120E+02 0.245E+02 -.453E+02 0.133E+02 -.271E+02 0.501E+02 -.127E+01 0.258E+01 -.478E+01 -.154E-03 0.101E-02 -.164E-02 + 0.727E-01 0.652E-01 -.306E-01 -.845E-01 -.745E-01 0.366E-01 -.130E-02 -.450E-03 0.168E-02 -.143E-03 -.293E-03 -.287E-04 + ----------------------------------------------------------------------------------------------- + 0.115E-01 0.143E-01 -.731E-02 0.534E-14 -.357E-14 0.713E-14 -.108E-01 -.148E-01 0.783E-02 0.378E-03 0.121E-03 -.361E-03 + + + POSITION 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units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 0.04463 0.07078 0.03938 0.01440 0.00696 -0.00472 + in kB 0.07148 0.11337 0.06307 0.02307 0.01115 -0.00756 + external pressure = -0.92 kB Pullay stress = 1.00 kB + + kinetic pressure (ideal gas correction) = 0.00 kB + total pressure = 0.08 kB + Total+kin. 0.072 0.114 0.063 0.023 0.011 -0.008 + volume of cell : 1000.33 + direct lattice vectors reciprocal lattice vectors + 10.004437802 -0.007098076 0.002622609 0.099955642 -0.000000000 0.000000000 + 0.000000000 9.997809556 0.001204539 0.000070965 0.100021909 0.000000000 + -0.000000000 -0.000000000 10.001063584 -0.000026220 -0.000012047 0.099989365 + + length of vectors + 10.004440664 9.997809629 10.001063584 0.099955642 0.100021934 0.099989369 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 5.38317 4.06633 3.61060 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energy(sigma->0) = -24.12725177 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 2) --------------------------------------- + + + EDDAV: cpu time 0.0251: real time 0.0253 + DOS: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0252: real time 0.0254 + + eigenvalue-minimisations : 32 + total energy-change (2. order) :-0.6033886E-05 (-0.6033886E-05) + number of electron 8.0000007 magnetization + augmentation part 0.1913366 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23907862 + Ewald energy TEWEN = 129.77161038 + -Hartree energ DENC = -285.35065823 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 25.43314619 + PAW double counting = 89.54024632 -90.99063737 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = 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--------------------------------------------------- + free energy TOTEN = -24.12697674 eV + + energy without entropy= -24.12697674 energy(sigma->0) = -24.12697674 + enthalpy is TOTEN = -23.50252675 eV P V= 0.62444999 + + d Force =-0.4086392E-03[-0.933E-03, 0.116E-03] d Energy =-0.5491456E-03 0.141E-03 + d Force =-0.6623187E+00[-0.664E+00,-0.661E+00] d Ewald =-0.6515853E+00-0.107E-01 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0563: real time 0.0563 + + +-------------------------------------------------------------------------------------------------------- + + + OFIELD: cpu time 0.0000: real time 0.0000 + RANDOM_SEED = 283862281 306 0 + IONSTEP: cpu time 0.1635: real time 0.1641 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -24.126977 see above + kinetic energy EKIN = 0.000043 + kin. lattice EKIN_LAT= 0.003370 (temperature 3.30 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -24.123564 eV + + maximum distance moved by ions : 0.96E-04 + + OFIELD: cpu time 0.0000: real time 0.0000 + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 0.08931 0.11524 0.09970 0.00852 0.00418 -0.00346 + in kB 0.14301 0.18453 0.15966 0.01364 0.00669 -0.00554 + external pressure = -0.84 kB Pullay stress = 1.00 kB + + kinetic pressure (ideal gas correction) = 0.00 kB + total pressure = 0.16 kB + Total+kin. 0.143 0.185 0.160 0.014 0.007 -0.006 + volume of cell : 1000.53 + direct lattice vectors reciprocal lattice vectors + 10.008368905 -0.014284955 0.005356384 0.099916381 -0.000000000 0.000000000 + 0.000000000 9.995201345 0.002089127 0.000142799 0.100048010 0.000000000 + -0.000000000 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energy(sigma->0) = -24.12708815 + + enthalpy is ML TOTEN = -23.50260913 eV P V= 0.62447902 + + LOOP+: cpu time 0.6619: real time 0.6662 + RANDOM_SEED = 283862281 354 0 + IONSTEP: cpu time 0.0007: real time 0.0013 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.502609 see above + kinetic energy EKIN = 0.000179 + kin. lattice EKIN_LAT= 0.003334 (temperature 3.40 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.499096 eV + + OFIELD: cpu time 0.0000: real time 0.0000 + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 0.03455 0.05217 0.05630 0.00044 0.00065 -0.00144 + in kB 0.05532 0.08353 0.09016 0.00071 0.00104 -0.00230 + external pressure = -0.92 kB Pullay stress = 1.00 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----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -24.12731626 eV + + ML energy without entropy= -24.12731626 ML energy(sigma->0) = -24.12731626 + + enthalpy is ML TOTEN = -23.50282079 eV P V= 0.62449547 + + LOOP+: cpu time 0.0016: real time 0.0024 + RANDOM_SEED = 283862281 402 0 + IONSTEP: cpu time 0.0006: real time 0.0030 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.502821 see above + kinetic energy EKIN = 0.000433 + kin. lattice EKIN_LAT= 0.003358 (temperature 3.67 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.499029 eV + + OFIELD: cpu time 0.0000: real time 0.0000 + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: -0.04264 -0.02738 -0.01300 -0.00314 -0.00257 0.00019 + in kB -0.06828 -0.04385 -0.02081 -0.00504 -0.00412 0.00030 + external pressure = -1.04 kB Pullay stress = 1.00 kB + + kinetic pressure (ideal gas correction) = 0.00 kB + total pressure = -0.04 kB + Total+kin. -0.068 -0.043 -0.020 -0.005 -0.004 0.000 + volume of cell : 1000.57 + direct lattice vectors reciprocal lattice vectors + 10.010652335 -0.019025302 0.007189362 0.099893590 0.000000000 -0.000000000 + -0.000000000 9.993136707 0.002664900 0.000190181 0.100068680 0.000000000 + 0.000000000 -0.000000000 10.001883736 -0.000071854 -0.000026662 0.099981166 + + length of vectors + 10.010672996 9.993137062 10.001883736 0.099893590 0.100068861 0.099981196 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 5.38675 4.05671 3.61409 -0.008107 0.006771 0.009126 + 3.95196 4.79233 4.39031 0.028755 -0.004185 0.001455 + 5.52498 5.64124 4.43418 -0.014858 -0.021888 -0.000071 + 5.28791 4.15241 5.39608 -0.005395 0.002477 -0.005537 + 5.03734 4.65950 4.45892 -0.000396 0.016825 -0.004974 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -24.12735379 eV + + ML energy without entropy= -24.12735379 ML energy(sigma->0) = -24.12735379 + + enthalpy is ML TOTEN = -23.50284950 eV P V= 0.62450429 + + LOOP+: cpu time 0.0017: real time 0.0042 + RANDOM_SEED = 283862281 450 0 + IONSTEP: cpu time 0.0006: real time 0.0006 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.502849 see above + kinetic energy EKIN = 0.000509 + kin. lattice EKIN_LAT= 0.003431 (temperature 3.81 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.498909 eV + + OFIELD: cpu time 0.0000: real time 0.0000 + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: -0.10733 -0.09866 -0.07502 -0.00639 -0.00814 0.00334 + in kB -0.17186 -0.15799 -0.12013 -0.01023 -0.01303 0.00534 + external pressure = -1.15 kB Pullay stress = 1.00 kB + + kinetic pressure (ideal gas correction) = 0.00 kB + total pressure = -0.15 kB + Total+kin. 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+-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -24.12712228 eV + + ML energy without entropy= -24.12712228 ML energy(sigma->0) = -24.12712228 + + enthalpy is ML TOTEN = -23.50261141 eV P V= 0.62451087 + + LOOP+: cpu time 0.0015: real time 0.0016 + RANDOM_SEED = 283862281 498 0 + IONSTEP: cpu time 0.0006: real time 0.0006 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.502611 see above + kinetic energy EKIN = 0.000323 + kin. lattice EKIN_LAT= 0.003518 (temperature 3.71 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.498771 eV + + + mean value of Nose-termostat : 1.000 mean value of : 3.564 + mean temperature 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1.250160 1.485140 +1.250160 1.250160 6.567060 +1.250160 6.250800 1.485140 +1.250160 6.250800 6.567060 +6.250800 1.250160 1.485140 +6.250800 1.250160 6.567060 +6.250800 6.250800 1.485140 +6.250800 6.250800 6.567060 +1.250160 1.250160 4.026100 +1.250160 1.250160 9.108020 +1.250160 6.250800 4.026100 +1.250160 6.250800 9.108020 +6.250800 1.250160 4.026100 +6.250800 1.250160 9.108020 +6.250800 6.250800 4.026100 +6.250800 6.250800 9.108020 +0.000000 5.000640 10.163840 +5.000640 5.000640 10.163840 +5.000640 5.000640 5.081920 +2.500320 5.000640 2.540960 +5.000640 2.500320 2.540960 +5.000640 7.500960 2.540960 +5.000640 7.500960 7.622880 +7.500960 2.500320 5.081920 diff --git a/tests/poscars/POSCAR.SiC.partpert b/tests/poscars/POSCAR.SiC.partpert new file mode 100644 index 000000000..859de7ca3 --- /dev/null +++ b/tests/poscars/POSCAR.SiC.partpert @@ -0,0 +1,16 @@ +C4 Si4 +1.0 +4.0354487481064565e+00 1.1027270790560616e-17 2.5642993008475204e-17 +2.0693526054669642e-01 4.1066892997402196e+00 -8.6715682899078028e-18 +4.2891472979598610e-01 5.5796885749827474e-01 4.1100061517204542e+00 +C Si +4 4 +Cartesian + 0.03122504 0.15559669 2.1913045 + 1.93908836 -0.08678864 0.06748919 + 0.13114716 2.15827511 0.06333341 + 2.36161952 1.42824405 2.58837618 +-0.03895165 0.12197669 0.05496244 + 1.79528462 2.48830207 -0.55733221 + 2.11363589 0.09280028 2.0301803 + 0.19221505 2.16245144 2.07930701 diff --git a/tests/poscars/POSCAR.oh.d.dup b/tests/poscars/POSCAR.oh.d.dup new file mode 100644 index 000000000..81743a6d5 --- /dev/null +++ b/tests/poscars/POSCAR.oh.d.dup @@ -0,0 +1,11 @@ +Cubic BN + 3.57 + 0.00 0.50 0.50 + 0.45 0.00 0.50 + 0.55 0.51 0.00 + O H O + 1 1 1 +Direct + 0.00 0.00 0.00 +0.24727453 0.25272547 0.24777007 + 1.00 0.00 0.00 diff --git a/tests/poscars/POSCAR.oh.err1 b/tests/poscars/POSCAR.oh.err1 new file mode 100644 index 000000000..1b7521e6e --- /dev/null +++ b/tests/poscars/POSCAR.oh.err1 @@ -0,0 +1,11 @@ +Cubic BN + 3.57 + 0.00 0.50 0.50 + 0.45 0.00 0.50 + 0.55 0.51 0.00 + O H + 1 1 +Selective dynamics +Cartesian + 0.00 0.00 0.00 T T F + 0.25 0.25 0.25 F F diff --git a/tests/poscars/POSCAR.oh.err2 b/tests/poscars/POSCAR.oh.err2 new file mode 100644 index 000000000..ed52d4d08 --- /dev/null +++ b/tests/poscars/POSCAR.oh.err2 @@ -0,0 +1,11 @@ +Cubic BN + 3.57 + 0.00 0.50 0.50 + 0.45 0.00 0.50 + 0.55 0.51 0.00 + O H + 1 1 +Selective dynamics +Cartesian + 0.00 0.00 0.00 T T F + 0.25 0.25 0.25 a T F diff --git a/tests/poscars/Ti-O-Ti-v6/OUTCAR b/tests/poscars/Ti-O-Ti-v6/OUTCAR new file mode 100644 index 000000000..609b8bad6 --- /dev/null +++ b/tests/poscars/Ti-O-Ti-v6/OUTCAR @@ -0,0 +1,1856 @@ + vasp.6.3.0 20Jan22 (build Apr 09 2022 18:33:31) complex + + executed on LinuxIFC date 2025.07.07 11:18:24 + running on 128 total cores + distrk: each k-point on 128 cores, 1 groups + distr: one band on NCORE= 1 cores, 128 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + SYSTEM = dpgen + PREC = Accurate + ISTART = 0 + ICHARG = 2 + ENCUT = 350 + NELM = 100 + NELMIN = 6 + NELMDL = -5 + EDIFF = 1e-06 + LREAL = A + ALGO = Normal + IBRION = -1 + POTIM = 2 + NWRITE = 0 + ISIF = 2 + ISYM = 0 + NSW = 0 + ISYM = 0 + NSW = 1 + ISMEAR = 1 + SIGMA = 0.20 + LWAVE = False + LCHARG = False + KPAR = 1 + KSPACING = 10.0 + KGAMMA = False + PSTRESS = 0 + + POTCAR: PAW_PBE Ti 08Apr2002 + POTCAR: PAW_PBE O 08Apr2002 + POTCAR: PAW_PBE Ti 08Apr2002 + ----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| For optimal performance we recommend to set | +| NCORE = 2 up to number-of-cores-per-socket | +| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | +| This setting can greatly improve the performance of VASP for DFT. | +| The default, NCORE=1 might be grossly inefficient on modern | +| multi-core architectures or massively parallel machines. Do your | +| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | +| Unfortunately you need to use the default for GW and RPA | +| calculations (for HF NCORE is supported but not extensively tested | +| yet). | +| | + ----------------------------------------------------------------------------- + + POTCAR: PAW_PBE Ti 08Apr2002 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 5 + number of lm-projection operators is LMMAX = 15 + + POTCAR: PAW_PBE O 08Apr2002 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + kinetic energy density of atom read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE Ti 08Apr2002 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 5 + number of lm-projection operators is LMMAX = 15 + + ----------------------------------------------------------------------------- +| | +| ----> ADVICE to this user running VASP <---- | +| | +| You have a (more or less) 'small supercell' and for smaller cells | +| it is recommended to use the reciprocal-space projection scheme! | +| The real-space optimization is not efficient for small cells and it | +| is also less accurate ... | +| Therefore, set LREAL=.FALSE. in the INCAR file. | +| | + ----------------------------------------------------------------------------- + + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 13.42 + optimisation between [QCUT,QGAM] = [ 9.53, 19.05] = [ 25.41,101.65] Ry + Optimized for a Real-space Cutoff 1.71 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 2 9 9.526 49.363 0.22E-03 0.19E-03 0.16E-06 + 2 9 9.526 47.669 0.21E-03 0.18E-03 0.15E-06 + 0 10 9.526 26.374 0.66E-04 0.97E-04 0.20E-06 + 0 10 9.526 11.549 0.52E-04 0.76E-04 0.15E-06 + 1 9 9.526 9.492 0.58E-04 0.43E-04 0.22E-07 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 24.76 + optimisation between [QCUT,QGAM] = [ 9.41, 19.06] = [ 24.78,101.75] Ry + Optimized for a Real-space Cutoff 1.52 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 9 9.407 20.381 0.18E-03 0.80E-04 0.45E-06 + 0 9 9.407 15.268 0.20E-03 0.93E-04 0.47E-06 + 1 8 9.407 5.946 0.21E-03 0.21E-03 0.43E-06 + 1 8 9.407 5.382 0.18E-03 0.18E-03 0.39E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 13.42 + optimisation between [QCUT,QGAM] = [ 9.53, 19.05] = [ 25.41,101.65] Ry + Optimized for a Real-space Cutoff 1.71 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 2 9 9.526 49.363 0.22E-03 0.19E-03 0.16E-06 + 2 9 9.526 47.669 0.21E-03 0.18E-03 0.15E-06 + 0 10 9.526 26.374 0.66E-04 0.97E-04 0.20E-06 + 0 10 9.526 11.549 0.52E-04 0.76E-04 0.15E-06 + 1 9 9.526 9.492 0.58E-04 0.43E-04 0.22E-07 + PAW_PBE Ti 08Apr2002 : + energy of atom 1 EATOM= -94.7928 + kinetic energy error for atom= 0.0008 (will be added to EATOM!!) + PAW_PBE O 08Apr2002 : + energy of atom 2 EATOM= -432.3788 + kinetic energy error for atom= 0.3782 (will be added to EATOM!!) +PAW_PBE Ti 08Apr2002 : + energy of atom 3 EATOM= -94.7928 + kinetic energy error for atom= 0.0008 (will be added to EATOM!!) + + + POSCAR: POSCAR file written by OVITO Basic 3.10. + positions in cartesian coordinates + No initial velocities read in + exchange correlation table for LEXCH = 8 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.042 0.103 0.248- 7 2.88 7 2.88 3 2.88 3 2.88 2 2.88 2 2.88 8 2.93 8 2.93 + + 2 0.042 0.769 0.748- 8 2.88 8 2.88 1 2.88 1 2.88 3 2.93 3 2.93 7 2.93 7 2.93 + 6 2.94 6 2.94 + 3 0.292 0.269 0.748- 1 2.88 1 2.88 2 2.93 2 2.93 6 2.93 6 2.93 7 2.94 7 2.94 + + 4 0.292 0.603 0.248- + 5 0.542 0.103 0.248- + 6 0.542 0.769 0.748- 8 2.88 8 2.88 7 2.93 7 2.93 3 2.93 3 2.93 2 2.94 2 2.94 + + 7 0.792 0.269 0.748- 1 2.88 1 2.88 8 2.88 8 2.88 6 2.93 6 2.93 2 2.93 2 2.93 + 3 2.94 3 2.94 + 8 0.792 0.603 0.248- 6 2.88 6 2.88 2 2.88 2 2.88 7 2.88 7 2.88 1 2.93 1 2.93 + + + +IMPORTANT INFORMATION: All symmetrisations will be switched off! +NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. + + +---------------------------------------------------------------------------------------- + + Primitive cell + + volume of cell : 138.7156 + + direct lattice vectors reciprocal lattice vectors + 5.871982203 0.000000000 0.000000000 0.170300244 0.000000000 0.000000000 + 0.000000000 5.082805747 0.000000000 0.000000000 0.196741731 0.000000000 + 0.000000000 0.000000000 4.647690000 0.000000000 0.000000000 0.215160650 + + length of vectors + 5.871982203 5.082805747 4.647690000 0.170300244 0.196741731 0.215160650 + + position of ions in fractional coordinates (direct lattice) + 0.042324146 0.102503026 0.248036420 + 0.042337684 0.769068244 0.748031130 + 0.292332070 0.269066398 0.748032034 + 0.292330835 0.602503302 0.248035096 + 0.542324146 0.102503026 0.248036420 + 0.542337684 0.769068244 0.748031130 + 0.792332070 0.269066398 0.748032034 + 0.792330835 0.602503302 0.248035096 + + ion indices of the primitive-cell ions + primitive index ion index + 1 1 + 2 2 + 3 3 + 4 4 + 5 5 + 6 6 + 7 7 + 8 8 + +---------------------------------------------------------------------------------------- + + + ----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| The requested file could not be found or opened for reading | +| k-point information. Automatic k-point generation is used as a | +| fallback, which may lead to unwanted results. | +| | + ----------------------------------------------------------------------------- + + + +Automatic generation of k-mesh. + Grid dimensions derived from KSPACING: + generate k-points for: 1 1 1 + + Generating k-lattice: + + Cartesian coordinates Fractional coordinates (reciprocal lattice) + 0.170300244 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 + 0.000000000 0.196741731 0.000000000 0.000000000 1.000000000 0.000000000 + 0.000000000 0.000000000 0.215160650 0.000000000 0.000000000 1.000000000 + + Length of vectors + 0.170300244 0.196741731 0.215160650 + + Shift w.r.t. Gamma in fractional coordinates (k-lattice) + 0.000000000 0.000000000 0.000000000 + + + Subroutine IBZKPT returns following result: + =========================================== + + Found 1 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 128 + number of dos NEDOS = 301 number of ions NIONS = 8 + non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 15 + total plane-waves NPLWV = 32256 + max r-space proj IRMAX = 4928 max aug-charges IRDMAX= 16257 + dimension x,y,z NGX = 36 NGY = 32 NGZ = 28 + dimension x,y,z NGXF= 72 NGYF= 64 NGZF= 56 + support grid NGXF= 72 NGYF= 64 NGZF= 56 + ions per type = 3 2 3 + NGX,Y,Z is equivalent to a cutoff of 10.19, 10.47, 10.02 a.u. + NGXF,Y,Z is equivalent to a cutoff of 20.38, 20.93, 20.03 a.u. + + SYSTEM = dpgen + POSCAR = POSCAR file written by OVITO Basic 3.10. + + Startparameter for this run: + NWRITE = 0 write-flag & timer + PREC = accura normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + Electronic Relaxation 1 + ENCUT = 350.0 eV 25.72 Ry 5.07 a.u. 8.96 7.75 7.09*2*pi/ulx,y,z + ENINI = 350.0 initial cutoff + ENAUG = 605.4 eV augmentation charge cutoff + NELM = 100; NELMIN= 6; NELMDL= -5 # of ELM steps + EDIFF = 0.1E-05 stopping-criterion for ELM + LREAL = T real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = -0.00025 -0.00025 -0.00025 + Ionic relaxation + EDIFFG = 0.1E-04 stopping-criterion for IOM + NSW = 0 number of steps for IOM + NBLOCK = 1; KBLOCK = 1 inner block; outer block + IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 0 steps in history (QN), initial steepest desc. (CG) + ISIF = 2 stress and relaxation + IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 0 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 2.0000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.31E+46 mass= -0.788E-27a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 10.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 47.88 16.00 47.88 + Ionic Valenz + ZVAL = 4.00 6.00 4.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 1.00 + NELECT = 36.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 38 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0000 energy-eigenvalue tresh-hold + EBREAK = 0.20E-08 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 17.34 117.01 + Fermi-wavevector in a.u.,A,eV,Ry = 1.044240 1.973328 14.836313 1.090438 + Thomas-Fermi vector in A = 2.178985 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 8 internal setting for exchange type + LIBXC = F Libxc + VOSKOWN = 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Optional k-point grid parameters + LKPOINTS_OPT = F use optional k-point grid + KPOINTS_OPT_MODE= 1 mode for optional k-point grid + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + + + +-------------------------------------------------------------------------------------------------------- + + + Static calculation + charge density and potential will be updated during run + non-spin polarized calculation + Variant of blocked Davidson + Davidson routine will perform the subspace rotation + perform sub-space diagonalisation + after iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 110 + real space projection scheme for non local part + use partial core corrections + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Methfessel and Paxton Order N= 1 SIGMA = 0.20 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 350.00 + volume of cell : 138.72 + direct lattice vectors reciprocal lattice vectors + 5.871982203 0.000000000 0.000000000 0.170300244 0.000000000 0.000000000 + 0.000000000 5.082805747 0.000000000 0.000000000 0.196741731 0.000000000 + 0.000000000 0.000000000 4.647690000 0.000000000 0.000000000 0.215160650 + + length of vectors + 5.871982203 5.082805747 4.647690000 0.170300244 0.196741731 0.215160650 + + + + k-points in units of 2pi/SCALE and weight: read from INCAR + 0.00000000 0.00000000 0.00000000 1.000 + + k-points in reciprocal lattice and weights: read from INCAR + 0.00000000 0.00000000 0.00000000 1.000 + + position of ions in fractional coordinates (direct lattice) + 0.04232415 0.10250303 0.24803642 + 0.04233768 0.76906824 0.74803113 + 0.29233207 0.26906640 0.74803203 + 0.29233083 0.60250330 0.24803510 + 0.54232415 0.10250303 0.24803642 + 0.54233768 0.76906824 0.74803113 + 0.79233207 0.26906640 0.74803203 + 0.79233083 0.60250330 0.24803510 + + position of ions in cartesian coordinates (Angst): + 0.24852663 0.52100297 1.15279639 + 0.24860612 3.90902449 3.47661680 + 1.71656871 1.36761223 3.47662101 + 1.71656146 3.06240725 1.15279023 + 3.18451774 0.52100297 1.15279639 + 3.18459723 3.90902449 3.47661680 + 4.65255982 1.36761223 3.47662101 + 4.65255256 3.06240725 1.15279023 + + + +-------------------------------------------------------------------------------------------------------- + + + k-point 1 : 0.0000 0.0000 0.0000 plane waves: 2061 + + maximum and minimum number of plane-waves per node : 2061 2061 + + maximum number of plane-waves: 2061 + maximum index in each direction: + IXMAX= 8 IYMAX= 7 IZMAX= 7 + IXMIN= -8 IYMIN= -7 IZMIN= -7 + + + serial 3D FFT for wavefunctions + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP MPI-rank0 36808. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 4860. kBytes + fftplans : 282. kBytes + grid : 1544. kBytes + one-center: 86. kBytes + wavefun : 36. kBytes + + INWAV: cpu time 0.0001: real time 0.0001 + Broyden mixing: mesh for mixing (old mesh) + NGX = 17 NGY = 15 NGZ = 15 + (NGX = 72 NGY = 64 NGZ = 56) + gives a total of 3825 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 36.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for non-local projection operator 4715 + Maximum index for augmentation-charges 724 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.342 + Maximum number of real-space cells 2x 3x 3 + Maximum number of reciprocal cells 3x 3x 3 + + FEWALD: cpu time 0.0027: real time 0.0027 + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.1425: real time 0.1597 + SETDIJ: cpu time 0.0101: real time 0.0116 + EDDAV: cpu time 0.5043: real time 0.5621 + DOS: cpu time 0.0072: real time 0.0092 + -------------------------------------------- + LOOP: cpu time 0.6641: real time 0.7426 + + eigenvalue-minimisations : 256 + total energy-change (2. order) :-0.4509380E+02 (-0.1244155E+04) + number of electron 36.0000000 magnetization + augmentation part 36.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 149.21459756 + Ewald energy TEWEN = -1320.89694581 + -Hartree energ DENC = -340.66686448 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -169.19906533 + PAW double counting = 1446.19366583 -1207.00626252 + entropy T*S EENTRO = -0.01391075 + eigenvalues EBANDS = -35.47240814 + atomic energy EATOM = 1432.75339491 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -45.09379873 eV + + energy without entropy = -45.07988798 energy(sigma->0) = -45.08916181 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 0.8396: real time 0.8484 + DOS: cpu time 0.0043: real time 0.0043 + -------------------------------------------- + LOOP: cpu time 0.8439: real time 0.8527 + + eigenvalue-minimisations : 384 + total energy-change (2. order) :-0.2362669E+02 (-0.2361664E+02) + number of electron 36.0000000 magnetization + augmentation part 36.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 149.21459756 + Ewald energy TEWEN = -1320.89694581 + -Hartree energ DENC = -340.66686448 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -169.19906533 + PAW double counting = 1446.19366583 -1207.00626252 + entropy T*S EENTRO = -0.04771430 + eigenvalues EBANDS = -59.06529221 + atomic energy EATOM = 1432.75339491 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -68.72048634 eV + + energy without entropy = -68.67277204 energy(sigma->0) = -68.70458158 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 0.4514: real time 0.4625 + DOS: cpu time 0.0038: real time 0.0038 + -------------------------------------------- + LOOP: cpu time 0.4552: real time 0.4663 + + eigenvalue-minimisations : 256 + total energy-change (2. order) :-0.2069685E-01 (-0.2069680E-01) + number of electron 36.0000000 magnetization + augmentation part 36.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 149.21459756 + Ewald energy TEWEN = -1320.89694581 + -Hartree energ DENC = -340.66686448 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -169.19906533 + PAW double counting = 1446.19366583 -1207.00626252 + entropy T*S EENTRO = -0.04781065 + eigenvalues EBANDS = -59.08589270 + atomic energy EATOM = 1432.75339491 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -68.74118319 eV + + energy without entropy = -68.69337254 energy(sigma->0) = -68.72524631 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 1.4111: real time 1.4201 + DOS: cpu time 0.0039: real time 0.0039 + -------------------------------------------- + LOOP: cpu time 1.4150: real time 1.4240 + + eigenvalue-minimisations : 512 + total energy-change (2. order) :-0.4637535E-05 (-0.4637293E-05) + number of electron 36.0000000 magnetization + augmentation part 36.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 149.21459756 + Ewald energy TEWEN = -1320.89694581 + -Hartree energ DENC = -340.66686448 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -169.19906533 + PAW double counting = 1446.19366583 -1207.00626252 + entropy T*S EENTRO = -0.04781065 + eigenvalues EBANDS = -59.08589734 + atomic energy EATOM = 1432.75339491 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -68.74118783 eV + + energy without entropy = -68.69337718 energy(sigma->0) = -68.72525094 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 0.4493: real time 0.4571 + DOS: cpu time 0.0031: real time 0.0044 + CHARGE: cpu time 0.0161: real time 0.0191 + MIXING: cpu time 0.0150: real time 0.0175 + -------------------------------------------- + LOOP: cpu time 0.4835: real time 0.4982 + + eigenvalue-minimisations : 256 + total energy-change (2. order) : 0.4774847E-11 (-0.1577866E-11) + number of electron 35.9999971 magnetization + augmentation part 6.0422716 magnetization + + Broyden mixing: + rms(total) = 0.25649E+01 rms(broyden)= 0.25647E+01 + rms(prec ) = 0.42061E+01 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 149.21459756 + Ewald energy TEWEN = -1320.89694581 + -Hartree energ DENC = -340.66686448 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -169.19906533 + PAW double counting = 1446.19366583 -1207.00626252 + entropy T*S EENTRO = -0.04781065 + eigenvalues EBANDS = -59.08589734 + atomic energy EATOM = 1432.75339491 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -68.74118783 eV + + energy without entropy = -68.69337718 energy(sigma->0) = -68.72525094 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 0.1424: real time 0.1533 + SETDIJ: cpu time 0.0179: real time 0.0179 + EDDAV: cpu time 1.4002: real time 1.4051 + DOS: cpu time 0.0041: real time 0.0041 + CHARGE: cpu time 0.0107: real time 0.0107 + MIXING: cpu time 0.0138: real time 0.0191 + -------------------------------------------- + LOOP: cpu time 1.5890: real time 1.6102 + + eigenvalue-minimisations : 512 + total energy-change (2. order) : 0.2913973E+01 (-0.1872709E+02) + number of electron 36.0000000 magnetization + augmentation part 8.6973312 magnetization + + Broyden mixing: + rms(total) = 0.25821E+01 rms(broyden)= 0.25800E+01 + rms(prec ) = 0.55196E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5113 + 0.5113 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 149.21459756 + Ewald energy TEWEN = -1320.89694581 + -Hartree energ DENC = -372.14983427 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -165.24511882 + PAW double counting = 1830.00792687 -1589.05074054 + entropy T*S EENTRO = -0.02836379 + eigenvalues EBANDS = -30.43213053 + atomic energy EATOM = 1432.75339491 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -65.82721442 eV + + energy without entropy = -65.79885062 energy(sigma->0) = -65.81775982 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 0.1525: real time 0.1627 + SETDIJ: cpu time 0.0030: real time 0.0030 + EDDAV: cpu time 1.3984: real time 1.4453 + DOS: cpu time 0.0038: real time 0.0038 + CHARGE: cpu time 0.0097: real time 0.0097 + MIXING: cpu time 0.0128: real time 0.0145 + -------------------------------------------- + LOOP: cpu time 1.5802: real time 1.6391 + + eigenvalue-minimisations : 512 + total energy-change (2. order) : 0.4915665E+01 (-0.1877841E+02) + number of electron 35.9999977 magnetization + augmentation part 7.5474334 magnetization + + Broyden mixing: + rms(total) = 0.12562E+01 rms(broyden)= 0.12541E+01 + rms(prec ) = 0.30279E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6911 + 1.0874 0.2949 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 149.21459756 + Ewald energy TEWEN = -1320.89694581 + -Hartree energ DENC = -336.80870568 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -167.46836675 + PAW double counting = 1824.50465822 -1584.15991532 + entropy T*S EENTRO = 0.05706525 + eigenvalues EBANDS = -58.10733132 + atomic energy EATOM = 1432.75339491 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -60.91154893 eV + + energy without entropy = -60.96861418 energy(sigma->0) = -60.93057068 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 0.1330: real time 0.1430 + SETDIJ: cpu time 0.0030: real time 0.0030 + EDDAV: cpu time 0.4527: real time 0.4527 + DOS: cpu time 0.0040: real time 0.0040 + CHARGE: cpu time 0.0099: real time 0.0099 + MIXING: cpu time 0.0117: real time 0.0117 + -------------------------------------------- + LOOP: cpu time 0.6143: real time 0.6243 + + eigenvalue-minimisations : 256 + total energy-change (2. order) : 0.1907934E+01 (-0.3532018E+01) + number of electron 35.9999979 magnetization + augmentation part 7.6573809 magnetization + + Broyden mixing: + rms(total) = 0.82367E+00 rms(broyden)= 0.82347E+00 + rms(prec ) = 0.19777E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6570 + 1.3531 0.3759 0.2422 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 149.21459756 + Ewald energy TEWEN = -1320.89694581 + -Hartree energ DENC = -333.69782623 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -167.33247735 + PAW double counting = 1913.44897205 -1673.21016230 + entropy T*S EENTRO = -0.09486516 + eigenvalues EBANDS = -59.18830251 + atomic energy EATOM = 1432.75339491 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -59.00361482 eV + + energy without entropy = -58.90874967 energy(sigma->0) = -58.97199310 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 0.1277: real time 0.1405 + SETDIJ: cpu time 0.0177: real time 0.0177 + EDDAV: cpu time 1.3956: real time 1.3959 + DOS: cpu time 0.0043: real time 0.0043 + CHARGE: cpu time 0.0093: real time 0.0093 + MIXING: cpu time 0.0125: real time 0.0125 + -------------------------------------------- + LOOP: cpu time 1.5671: real time 1.5802 + + eigenvalue-minimisations : 512 + total energy-change (2. order) : 0.1312128E+01 (-0.9127418E+00) + number of electron 35.9999983 magnetization + augmentation part 7.8226646 magnetization + + Broyden mixing: + rms(total) = 0.32324E+00 rms(broyden)= 0.32257E+00 + rms(prec ) = 0.76765E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5429 + 1.3728 0.3898 0.2530 0.1559 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 149.21459756 + Ewald energy TEWEN = -1320.89694581 + -Hartree energ DENC = -340.34205961 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -166.60208707 + PAW double counting = 2008.92943630 -1768.70255759 + entropy T*S EENTRO = 0.02579601 + eigenvalues EBANDS = -52.07106201 + atomic energy EATOM = 1432.75339491 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -57.69148731 eV + + energy without entropy = -57.71728332 energy(sigma->0) = -57.70008598 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 0.1410: real time 0.1497 + SETDIJ: cpu time 0.0027: real time 0.0027 + EDDAV: cpu time 0.4419: real time 0.4419 + DOS: cpu time 0.0040: real time 0.0040 + CHARGE: cpu time 0.0099: real time 0.0099 + MIXING: cpu time 0.0118: real time 0.0118 + -------------------------------------------- + LOOP: cpu time 0.6112: real time 0.6199 + + eigenvalue-minimisations : 256 + total energy-change (2. order) : 0.5165199E-01 (-0.4621710E-02) + number of electron 35.9999983 magnetization + augmentation part 7.8226010 magnetization + + Broyden mixing: + rms(total) = 0.27695E+00 rms(broyden)= 0.27692E+00 + rms(prec ) = 0.63316E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.7157 + 1.7471 1.0184 0.3602 0.2480 0.2048 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 149.21459756 + Ewald energy TEWEN = -1320.89694581 + -Hartree energ DENC = -340.37794476 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -166.59044365 + PAW double counting = 2011.54595350 -1771.31963635 + entropy T*S EENTRO = 0.01133417 + eigenvalues EBANDS = -51.98014490 + atomic energy EATOM = 1432.75339491 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -57.63983531 eV + + energy without entropy = -57.65116949 energy(sigma->0) = -57.64361337 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 0.1385: real time 0.1430 + SETDIJ: cpu time 0.0169: real time 0.0169 + EDDAV: cpu time 0.8105: real time 0.8108 + DOS: cpu time 0.0042: real time 0.0042 + CHARGE: cpu time 0.0101: real time 0.0104 + MIXING: cpu time 0.0125: real time 0.0129 + -------------------------------------------- + LOOP: cpu time 0.9928: real time 0.9983 + + eigenvalue-minimisations : 384 + total energy-change (2. order) : 0.1486595E+00 (-0.9280671E-01) + number of electron 35.9999984 magnetization + augmentation part 8.0190870 magnetization + + Broyden mixing: + rms(total) = 0.11242E+00 rms(broyden)= 0.11228E+00 + rms(prec ) = 0.17370E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8661 + 1.7915 1.7915 0.7978 0.3815 0.2419 0.1921 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 149.21459756 + Ewald energy TEWEN = -1320.89694581 + -Hartree energ DENC = -340.42184557 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -166.35075620 + PAW double counting = 2071.50791165 -1831.33971226 + entropy T*S EENTRO = -0.03198149 + eigenvalues EBANDS = -51.92583862 + atomic energy EATOM = 1432.75339491 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -57.49117582 eV + + energy without entropy = -57.45919433 energy(sigma->0) = -57.48051533 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 12) --------------------------------------- + + + POTLOK: cpu time 0.1510: real time 0.1562 + SETDIJ: cpu time 0.0128: real time 0.0128 + EDDAV: cpu time 0.8083: real time 0.8086 + DOS: cpu time 0.0036: real time 0.0036 + CHARGE: cpu time 0.0094: real time 0.0094 + MIXING: cpu time 0.0101: real time 0.0101 + -------------------------------------------- + LOOP: cpu time 0.9954: real time 1.0008 + + eigenvalue-minimisations : 384 + total energy-change (2. order) : 0.4633969E-02 (-0.1408698E-01) + number of electron 35.9999984 magnetization + augmentation part 7.9801458 magnetization + + Broyden mixing: + rms(total) = 0.54973E-01 rms(broyden)= 0.54933E-01 + rms(prec ) = 0.12592E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9656 + 2.2199 1.6503 1.3090 0.7632 0.3830 0.2415 0.1923 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 149.21459756 + Ewald energy TEWEN = -1320.89694581 + -Hartree energ DENC = -339.78507728 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -166.39787576 + PAW double counting = 2078.25224234 -1838.32625423 + entropy T*S EENTRO = -0.01972211 + eigenvalues EBANDS = -52.28090148 + atomic energy EATOM = 1432.75339491 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -57.48654186 eV + + energy without entropy = -57.46681975 energy(sigma->0) = -57.47996782 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 13) --------------------------------------- + + + POTLOK: cpu time 0.1431: real time 0.1538 + SETDIJ: cpu time 0.0034: real time 0.0034 + EDDAV: cpu time 1.4095: real time 1.4099 + DOS: cpu time 0.0043: real time 0.0043 + CHARGE: cpu time 0.0098: real time 0.0098 + MIXING: cpu time 0.0125: real time 0.0143 + -------------------------------------------- + LOOP: cpu time 1.5826: real time 1.5956 + + eigenvalue-minimisations : 512 + total energy-change (2. order) : 0.2010473E-03 (-0.8083608E-02) + number of electron 35.9999984 magnetization + augmentation part 8.0066949 magnetization + + Broyden mixing: + rms(total) = 0.52789E-01 rms(broyden)= 0.52768E-01 + rms(prec ) = 0.14476E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8943 + 2.4066 1.4831 1.4831 0.7708 0.3828 0.2418 0.1931 0.1931 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 149.21459756 + Ewald energy TEWEN = -1320.89694581 + -Hartree energ DENC = -340.17189112 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -166.34563020 + PAW double counting = 2086.18272507 -1846.31440123 + entropy T*S EENTRO = -0.03046851 + eigenvalues EBANDS = -51.87772149 + atomic energy EATOM = 1432.75339491 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -57.48634081 eV + + energy without entropy = -57.45587229 energy(sigma->0) = -57.47618464 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 14) --------------------------------------- + + + POTLOK: cpu time 0.1432: real time 0.1542 + SETDIJ: cpu time 0.0025: real time 0.0025 + EDDAV: cpu time 0.4433: real time 0.4437 + DOS: cpu time 0.0043: real time 0.0043 + CHARGE: cpu time 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238.4438 + 37.0269 7.1436 239.8721 + 37.2268 0.4972 239.9716 + 37.4268 3.6717 240.7057 + 37.6268 6.4270 241.9908 + 37.8267 0.0889 242.0086 + 38.0267 -0.6723 241.8742 + 38.2266 7.6134 243.3965 + 38.4266 12.4983 245.8956 + 38.6265 1.2982 246.1552 + 38.8265 6.8061 247.5161 + 39.0264 8.1166 249.1390 + 39.2264 4.1489 249.9686 + 39.4263 7.7790 251.5240 + 39.6263 14.1894 254.3613 + 39.8262 7.8258 255.9261 + 40.0262 0.5908 256.0442 + 40.2261 -0.2148 256.0012 + 40.4261 -0.0062 256.0000 + 40.6261 -0.0000 256.0000 + 40.8260 -0.0000 256.0000 + 41.0260 -0.0000 256.0000 + 41.2259 0.0000 256.0000 + 41.4259 0.0000 256.0000 + 41.6258 0.0000 256.0000 + 41.8258 0.0000 256.0000 + 42.0257 0.0000 256.0000 + 42.2257 0.0000 256.0000 + 42.4256 0.0000 256.0000 + + + + + + + + + + 5.87198220 0.00000000 0.00000000 + 0.00000000 5.08280575 0.00000000 + 0.00000000 0.00000000 4.64769000 + + 138.71562913 + + 0.17030024 0.00000000 0.00000000 + 0.00000000 0.19674173 0.00000000 + 0.00000000 0.00000000 0.21516065 + + + + 0.04232415 0.10250303 0.24803642 + 0.04233768 0.76906824 0.74803113 + 0.29233207 0.26906640 0.74803203 + 0.29233083 0.60250330 0.24803510 + 0.54232415 0.10250303 0.24803642 + 0.54233768 0.76906824 0.74803113 + 0.79233207 0.26906640 0.74803203 + 0.79233083 0.60250330 0.24803510 + + + diff --git a/tests/poscars/Ti-aimd-nwrite0/OUTCAR b/tests/poscars/Ti-aimd-nwrite0/OUTCAR new file mode 100644 index 000000000..637bc234c --- /dev/null +++ b/tests/poscars/Ti-aimd-nwrite0/OUTCAR @@ -0,0 +1,4473 @@ + vasp.6.3.0 20Jan22 (build Apr 09 2022 18:33:31) complex + + executed on LinuxIFC date 2025.07.07 11:37:14 + running on 64 total cores + distrk: each k-point on 64 cores, 1 groups + distr: one band on NCORE= 1 cores, 64 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + SYSTEM = dpgen + PREC = Accurate + ISTART = 0 + ICHARG = 2 + ENCUT = 350 + NELM = 100 + NELMIN = 6 + NELMDL = -5 + EDIFF = 1e-06 + LREAL = A + ALGO = Normal + IBRION = 0 + POTIM = 2 + TEBEG = 500 + TEEND = 500 + NWRITE = 0 + ISIF = 2 + ISYM = 0 + NSW = 10 + ISYM = 0 + NSW = 10 + ISMEAR = 1 + SIGMA = 0.20 + LWAVE = False + LCHARG = False + KPAR = 1 + KSPACING = 5.0 + KGAMMA = False + PSTRESS = 0 + + POTCAR: PAW_PBE Ti 08Apr2002 + ----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| For optimal performance we recommend to set | +| NCORE = 2 up to number-of-cores-per-socket | +| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | +| This setting can greatly improve the performance of VASP for DFT. | +| The default, NCORE=1 might be grossly inefficient on modern | +| multi-core architectures or massively parallel machines. Do your | +| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | +| Unfortunately you need to use the default for GW and RPA | +| calculations (for HF NCORE is supported but not extensively tested | +| yet). | +| | + ----------------------------------------------------------------------------- + + POTCAR: PAW_PBE Ti 08Apr2002 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 5 + number of lm-projection operators is LMMAX = 15 + + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 13.42 + optimisation between [QCUT,QGAM] = [ 9.53, 19.05] = [ 25.41,101.65] Ry + Optimized for a Real-space Cutoff 1.71 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 2 9 9.526 49.363 0.22E-03 0.19E-03 0.16E-06 + 2 9 9.526 47.669 0.21E-03 0.18E-03 0.15E-06 + 0 10 9.526 26.374 0.66E-04 0.97E-04 0.20E-06 + 0 10 9.526 11.549 0.52E-04 0.76E-04 0.15E-06 + 1 9 9.526 9.492 0.58E-04 0.43E-04 0.22E-07 + PAW_PBE Ti 08Apr2002 : + energy of atom 1 EATOM= -94.7928 + kinetic energy error for atom= 0.0008 (will be added to EATOM!!) + + + POSCAR: POSCAR file written by OVITO Basic 3.10. + positions in cartesian coordinates + No initial velocities read in + exchange correlation table for LEXCH = 8 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.042 0.051 0.124- 19 2.88 23 2.88 3 2.88 7 2.88 10 2.88 14 2.88 28 2.93 20 2.93 + 12 2.93 4 2.93 17 2.94 17 2.94 + 2 0.042 0.385 0.374- 4 2.88 8 2.88 20 2.88 24 2.88 9 2.88 13 2.88 11 2.93 3 2.93 + 27 2.93 19 2.93 18 2.94 18 2.94 + 3 0.292 0.135 0.374- 17 2.88 21 2.88 1 2.88 5 2.88 4 2.88 8 2.88 10 2.93 2 2.93 + 26 2.93 18 2.93 19 2.94 19 2.94 + 4 0.292 0.301 0.124- 2 2.88 6 2.88 18 2.88 22 2.88 3 2.88 7 2.88 25 2.93 17 2.93 + 9 2.93 1 2.93 20 2.94 20 2.94 + 5 0.042 0.051 0.624- 23 2.88 19 2.88 7 2.88 3 2.88 14 2.88 10 2.88 32 2.93 24 2.93 + 16 2.93 8 2.93 21 2.94 21 2.94 + 6 0.042 0.385 0.874- 8 2.88 4 2.88 24 2.88 20 2.88 13 2.88 9 2.88 15 2.93 7 2.93 + 31 2.93 23 2.93 22 2.94 22 2.94 + 7 0.292 0.135 0.874- 21 2.88 17 2.88 5 2.88 1 2.88 8 2.88 4 2.88 14 2.93 6 2.93 + 30 2.93 22 2.93 23 2.94 23 2.94 + 8 0.292 0.301 0.624- 6 2.88 2 2.88 22 2.88 18 2.88 7 2.88 3 2.88 29 2.93 21 2.93 + 13 2.93 5 2.93 24 2.94 24 2.94 + 9 0.042 0.551 0.124- 27 2.88 31 2.88 11 2.88 15 2.88 2 2.88 6 2.88 20 2.93 28 2.93 + 4 2.93 12 2.93 25 2.94 25 2.94 + 10 0.042 0.885 0.374- 12 2.88 16 2.88 28 2.88 32 2.88 1 2.88 5 2.88 3 2.93 11 2.93 + 19 2.93 27 2.93 26 2.94 26 2.94 + 11 0.292 0.635 0.374- 25 2.88 29 2.88 9 2.88 13 2.88 12 2.88 16 2.88 2 2.93 10 2.93 + 18 2.93 26 2.93 27 2.94 27 2.94 + 12 0.292 0.801 0.124- 10 2.88 14 2.88 26 2.88 30 2.88 11 2.88 15 2.88 17 2.93 25 2.93 + 1 2.93 9 2.93 28 2.94 28 2.94 + 13 0.042 0.551 0.624- 31 2.88 27 2.88 15 2.88 11 2.88 6 2.88 2 2.88 24 2.93 32 2.93 + 8 2.93 16 2.93 29 2.94 29 2.94 + 14 0.042 0.885 0.874- 16 2.88 12 2.88 32 2.88 28 2.88 5 2.88 1 2.88 7 2.93 15 2.93 + 23 2.93 31 2.93 30 2.94 30 2.94 + 15 0.292 0.635 0.874- 29 2.88 25 2.88 13 2.88 9 2.88 16 2.88 12 2.88 6 2.93 14 2.93 + 22 2.93 30 2.93 31 2.94 31 2.94 + 16 0.292 0.801 0.624- 14 2.88 10 2.88 30 2.88 26 2.88 15 2.88 11 2.88 21 2.93 29 2.93 + 5 2.93 13 2.93 32 2.94 32 2.94 + 17 0.542 0.051 0.124- 3 2.88 7 2.88 19 2.88 23 2.88 26 2.88 30 2.88 12 2.93 4 2.93 + 28 2.93 20 2.93 1 2.94 1 2.94 + 18 0.542 0.385 0.374- 20 2.88 24 2.88 4 2.88 8 2.88 25 2.88 29 2.88 27 2.93 19 2.93 + 11 2.93 3 2.93 2 2.94 2 2.94 + 19 0.792 0.135 0.374- 1 2.88 5 2.88 17 2.88 21 2.88 20 2.88 24 2.88 26 2.93 18 2.93 + 10 2.93 2 2.93 3 2.94 3 2.94 + 20 0.792 0.301 0.124- 18 2.88 22 2.88 2 2.88 6 2.88 19 2.88 23 2.88 9 2.93 1 2.93 + 25 2.93 17 2.93 4 2.94 4 2.94 + 21 0.542 0.051 0.624- 7 2.88 3 2.88 23 2.88 19 2.88 30 2.88 26 2.88 16 2.93 8 2.93 + 32 2.93 24 2.93 5 2.94 5 2.94 + 22 0.542 0.385 0.874- 24 2.88 20 2.88 8 2.88 4 2.88 29 2.88 25 2.88 31 2.93 23 2.93 + 15 2.93 7 2.93 6 2.94 6 2.94 + 23 0.792 0.135 0.874- 5 2.88 1 2.88 21 2.88 17 2.88 24 2.88 20 2.88 30 2.93 22 2.93 + 14 2.93 6 2.93 7 2.94 7 2.94 + 24 0.792 0.301 0.624- 22 2.88 18 2.88 6 2.88 2 2.88 23 2.88 19 2.88 13 2.93 5 2.93 + 29 2.93 21 2.93 8 2.94 8 2.94 + 25 0.542 0.551 0.124- 11 2.88 15 2.88 27 2.88 31 2.88 18 2.88 22 2.88 4 2.93 12 2.93 + 20 2.93 28 2.93 9 2.94 9 2.94 + 26 0.542 0.885 0.374- 28 2.88 32 2.88 12 2.88 16 2.88 17 2.88 21 2.88 19 2.93 27 2.93 + 3 2.93 11 2.93 10 2.94 10 2.94 + 27 0.792 0.635 0.374- 9 2.88 13 2.88 25 2.88 29 2.88 28 2.88 32 2.88 18 2.93 26 2.93 + 2 2.93 10 2.93 11 2.94 11 2.94 + 28 0.792 0.801 0.124- 26 2.88 30 2.88 10 2.88 14 2.88 27 2.88 31 2.88 1 2.93 9 2.93 + 17 2.93 25 2.93 12 2.94 12 2.94 + 29 0.542 0.551 0.624- 15 2.88 11 2.88 31 2.88 27 2.88 22 2.88 18 2.88 8 2.93 16 2.93 + 24 2.93 32 2.93 13 2.94 13 2.94 + 30 0.542 0.885 0.874- 32 2.88 28 2.88 16 2.88 12 2.88 21 2.88 17 2.88 23 2.93 31 2.93 + 7 2.93 15 2.93 14 2.94 14 2.94 + 31 0.792 0.635 0.874- 13 2.88 9 2.88 29 2.88 25 2.88 32 2.88 28 2.88 22 2.93 30 2.93 + 6 2.93 14 2.93 15 2.94 15 2.94 + 32 0.792 0.801 0.624- 30 2.88 26 2.88 14 2.88 10 2.88 31 2.88 27 2.88 5 2.93 13 2.93 + 21 2.93 29 2.93 16 2.94 16 2.94 + + +IMPORTANT INFORMATION: All symmetrisations will be switched off! +NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. + + +---------------------------------------------------------------------------------------- + + Primitive cell + + volume of cell : 554.8625 + + direct lattice vectors reciprocal lattice vectors + 5.871982203 0.000000000 0.000000000 0.170300244 0.000000000 0.000000000 + 0.000000000 10.165611494 0.000000000 0.000000000 0.098370865 0.000000000 + 0.000000000 0.000000000 9.295380000 0.000000000 0.000000000 0.107580325 + + length of vectors + 5.871982203 10.165611494 9.295380000 0.170300244 0.098370865 0.107580325 + + position of ions in fractional coordinates (direct lattice) + 0.042324146 0.051251513 0.124018210 + 0.042337684 0.384534122 0.374015565 + 0.292332070 0.134533199 0.374016017 + 0.292330835 0.301251651 0.124017548 + 0.042324146 0.051251513 0.624018210 + 0.042337684 0.384534122 0.874015565 + 0.292332070 0.134533199 0.874016017 + 0.292330835 0.301251651 0.624017548 + 0.042324146 0.551251513 0.124018210 + 0.042337684 0.884534122 0.374015565 + 0.292332070 0.634533199 0.374016017 + 0.292330835 0.801251651 0.124017548 + 0.042324146 0.551251513 0.624018210 + 0.042337684 0.884534122 0.874015565 + 0.292332070 0.634533199 0.874016017 + 0.292330835 0.801251651 0.624017548 + 0.542324146 0.051251513 0.124018210 + 0.542337684 0.384534122 0.374015565 + 0.792332070 0.134533199 0.374016017 + 0.792330835 0.301251651 0.124017548 + 0.542324146 0.051251513 0.624018210 + 0.542337684 0.384534122 0.874015565 + 0.792332070 0.134533199 0.874016017 + 0.792330835 0.301251651 0.624017548 + 0.542324146 0.551251513 0.124018210 + 0.542337684 0.884534122 0.374015565 + 0.792332070 0.634533199 0.374016017 + 0.792330835 0.801251651 0.124017548 + 0.542324146 0.551251513 0.624018210 + 0.542337684 0.884534122 0.874015565 + 0.792332070 0.634533199 0.874016017 + 0.792330835 0.801251651 0.624017548 + + ion indices of the primitive-cell ions + primitive index ion index + 1 1 + 2 2 + 3 3 + 4 4 + 5 5 + 6 6 + 7 7 + 8 8 + 9 9 + 10 10 + 11 11 + 12 12 + 13 13 + 14 14 + 15 15 + 16 16 + 17 17 + 18 18 + 19 19 + 20 20 + 21 21 + 22 22 + 23 23 + 24 24 + 25 25 + 26 26 + 27 27 + 28 28 + 29 29 + 30 30 + 31 31 + 32 32 + +---------------------------------------------------------------------------------------- + + + ----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| The requested file could not be found or opened for reading | +| k-point information. Automatic k-point generation is used as a | +| fallback, which may lead to unwanted results. | +| | + ----------------------------------------------------------------------------- + + + +Automatic generation of k-mesh. + Grid dimensions derived from KSPACING: + generate k-points for: 1 1 1 + + Generating k-lattice: + + Cartesian coordinates Fractional coordinates (reciprocal lattice) + 0.170300244 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 + 0.000000000 0.098370865 0.000000000 0.000000000 1.000000000 0.000000000 + 0.000000000 0.000000000 0.107580325 0.000000000 0.000000000 1.000000000 + + Length of vectors + 0.170300244 0.098370865 0.107580325 + + Shift w.r.t. Gamma in fractional coordinates (k-lattice) + 0.000000000 0.000000000 0.000000000 + + + Subroutine IBZKPT returns following result: + =========================================== + + Found 1 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 128 + number of dos NEDOS = 301 number of ions NIONS = 32 + non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 15 + total plane-waves NPLWV = 138240 + max r-space proj IRMAX = 5276 max aug-charges IRDMAX= 17404 + dimension x,y,z NGX = 36 NGY = 64 NGZ = 60 + dimension x,y,z NGXF= 72 NGYF= 128 NGZF= 120 + support grid NGXF= 72 NGYF= 128 NGZF= 120 + ions per type = 32 + NGX,Y,Z is equivalent to a cutoff of 10.19, 10.47, 10.73 a.u. + NGXF,Y,Z is equivalent to a cutoff of 20.38, 20.93, 21.46 a.u. + + SYSTEM = dpgen + POSCAR = POSCAR file written by OVITO Basic 3.10. + + Startparameter for this run: + NWRITE = 0 write-flag & timer + PREC = accura normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + Electronic Relaxation 1 + ENCUT = 350.0 eV 25.72 Ry 5.07 a.u. 8.96 15.51 14.18*2*pi/ulx,y,z + ENINI = 350.0 initial cutoff + ENAUG = 328.9 eV augmentation charge cutoff + NELM = 100; NELMIN= 6; NELMDL= -5 # of ELM steps + EDIFF = 0.1E-05 stopping-criterion for ELM + LREAL = T real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = -0.00025 + Ionic relaxation + EDIFFG = 0.1E-04 stopping-criterion for IOM + NSW = 10 number of steps for IOM + NBLOCK = 1; KBLOCK = 10 inner block; outer block + IBRION = 0 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 0 steps in history (QN), initial steepest desc. (CG) + ISIF = 2 stress and relaxation + IWAVPR = 12 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 0 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 2.0000 time-step for ionic-motion + TEIN = 500.0 initial temperature + TEBEG = 500.0; TEEND = 500.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.31E+46 mass= -0.788E-27a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 10.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 47.88 + Ionic Valenz + ZVAL = 4.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 + virtual crystal weights + VCA = 1.00 + NELECT = 128.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 38 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0010 energy-eigenvalue tresh-hold + EBREAK = 0.20E-08 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 17.34 117.01 + Fermi-wavevector in a.u.,A,eV,Ry = 1.004037 1.897355 13.715900 1.008090 + Thomas-Fermi vector in A = 2.136627 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 8 internal setting for exchange type + LIBXC = F Libxc + VOSKOWN = 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Optional k-point grid parameters + LKPOINTS_OPT = F use optional k-point grid + KPOINTS_OPT_MODE= 1 mode for optional k-point grid + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + + + +-------------------------------------------------------------------------------------------------------- + + + molecular dynamics for ions + using a microcanonical ensemble + charge density and potential will be updated during run + non-spin polarized calculation + Variant of blocked Davidson + Davidson routine will perform the subspace rotation + perform sub-space diagonalisation + after iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 64 + real space projection scheme for non local part + use partial core corrections + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Methfessel and Paxton Order N= 1 SIGMA = 0.20 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 350.00 + volume of cell : 554.86 + direct lattice vectors reciprocal lattice vectors + 5.871982203 0.000000000 0.000000000 0.170300244 0.000000000 0.000000000 + 0.000000000 10.165611494 0.000000000 0.000000000 0.098370865 0.000000000 + 0.000000000 0.000000000 9.295380000 0.000000000 0.000000000 0.107580325 + + length of vectors + 5.871982203 10.165611494 9.295380000 0.170300244 0.098370865 0.107580325 + + + + k-points in units of 2pi/SCALE and weight: read from INCAR + 0.00000000 0.00000000 0.00000000 1.000 + + k-points in reciprocal lattice and weights: read from INCAR + 0.00000000 0.00000000 0.00000000 1.000 + + position of ions in fractional coordinates (direct lattice) + 0.04232415 0.05125151 0.12401821 + 0.04233768 0.38453412 0.37401556 + 0.29233207 0.13453320 0.37401602 + 0.29233083 0.30125165 0.12401755 + 0.04232415 0.05125151 0.62401821 + 0.04233768 0.38453412 0.87401556 + 0.29233207 0.13453320 0.87401602 + 0.29233083 0.30125165 0.62401755 + 0.04232415 0.55125151 0.12401821 + 0.04233768 0.88453412 0.37401556 + 0.29233207 0.63453320 0.37401602 + 0.29233083 0.80125165 0.12401755 + 0.04232415 0.55125151 0.62401821 + 0.04233768 0.88453412 0.87401556 + 0.29233207 0.63453320 0.87401602 + 0.29233083 0.80125165 0.62401755 + 0.54232415 0.05125151 0.12401821 + 0.54233768 0.38453412 0.37401556 + 0.79233207 0.13453320 0.37401602 + 0.79233083 0.30125165 0.12401755 + 0.54232415 0.05125151 0.62401821 + 0.54233768 0.38453412 0.87401556 + 0.79233207 0.13453320 0.87401602 + 0.79233083 0.30125165 0.62401755 + 0.54232415 0.55125151 0.12401821 + 0.54233768 0.88453412 0.37401556 + 0.79233207 0.63453320 0.37401602 + 0.79233083 0.80125165 0.12401755 + 0.54232415 0.55125151 0.62401821 + 0.54233768 0.88453412 0.87401556 + 0.79233207 0.63453320 0.87401602 + 0.79233083 0.80125165 0.62401755 + + position of ions in cartesian coordinates (Angst): + 0.24852663 0.52100297 1.15279639 + 0.24860612 3.90902449 3.47661680 + 1.71656871 1.36761223 3.47662101 + 1.71656146 3.06240725 1.15279023 + 0.24852663 0.52100297 5.80048639 + 0.24860612 3.90902449 8.12430680 + 1.71656871 1.36761223 8.12431101 + 1.71656146 3.06240725 5.80048023 + 0.24852663 5.60380872 1.15279639 + 0.24860612 8.99183024 3.47661680 + 1.71656871 6.45041798 3.47662101 + 1.71656146 8.14521299 1.15279023 + 0.24852663 5.60380872 5.80048639 + 0.24860612 8.99183024 8.12430680 + 1.71656871 6.45041798 8.12431101 + 1.71656146 8.14521299 5.80048023 + 3.18451774 0.52100297 1.15279639 + 3.18459723 3.90902449 3.47661680 + 4.65255982 1.36761223 3.47662101 + 4.65255256 3.06240725 1.15279023 + 3.18451774 0.52100297 5.80048639 + 3.18459723 3.90902449 8.12430680 + 4.65255982 1.36761223 8.12431101 + 4.65255256 3.06240725 5.80048023 + 3.18451774 5.60380872 1.15279639 + 3.18459723 8.99183024 3.47661680 + 4.65255982 6.45041798 3.47662101 + 4.65255256 8.14521299 1.15279023 + 3.18451774 5.60380872 5.80048639 + 3.18459723 8.99183024 8.12430680 + 4.65255982 6.45041798 8.12431101 + 4.65255256 8.14521299 5.80048023 + + + +-------------------------------------------------------------------------------------------------------- + + + k-point 1 : 0.0000 0.0000 0.0000 plane waves: 8227 + + maximum and minimum number of plane-waves per node : 8227 8227 + + maximum number of plane-waves: 8227 + maximum index in each direction: + IXMAX= 8 IYMAX= 15 IZMAX= 14 + IXMIN= -8 IYMIN= -15 IZMIN= -14 + + + serial 3D FFT for wavefunctions + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP MPI-rank0 63403. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 24207. kBytes + fftplans : 1514. kBytes + grid : 7057. kBytes + one-center: 345. kBytes + wavefun : 280. kBytes + + INWAV: cpu time 0.0000: real time 0.0000 + Broyden mixing: mesh for mixing (old mesh) + NGX = 17 NGY = 31 NGZ = 29 + (NGX = 72 NGY =128 NGZ =120) + gives a total of 15283 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 128.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for non-local projection operator 5066 + Maximum index for augmentation-charges 1176 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.216 + Maximum number of real-space cells 4x 2x 2 + Maximum number of reciprocal cells 2x 3x 3 + + FEWALD: cpu time 0.0015: real time 0.0015 + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.0236: real time 0.0277 + SETDIJ: cpu time 0.0046: real time 0.0046 + EDDAV: cpu time 0.3764: real time 0.4472 + DOS: cpu time 0.0022: real time 0.0024 + -------------------------------------------- + LOOP: cpu time 0.4068: real time 0.4819 + + eigenvalue-minimisations : 256 + total energy-change (2. order) : 0.2409994E+03 (-0.3200279E+04) + number of electron 128.0000000 magnetization + augmentation part 128.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 650.40088722 + Ewald energy TEWEN = -4112.86760800 + -Hartree energ DENC = -247.31505106 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -1183.82933660 + PAW double counting = 4016.50513093 -2721.65315951 + entropy T*S EENTRO = -0.10426590 + eigenvalues EBANDS = 806.51795614 + atomic energy EATOM = 3033.34488495 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 240.99943818 eV + + energy without entropy = 241.10370408 energy(sigma->0) = 241.03419348 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 0.2870: real time 0.3502 + DOS: cpu time 0.0007: real time 0.0022 + -------------------------------------------- + LOOP: cpu time 0.2876: real time 0.3524 + + eigenvalue-minimisations : 256 + total energy-change (2. order) :-0.4924697E+03 (-0.4486124E+03) + number of electron 128.0000000 magnetization + augmentation part 128.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 650.40088722 + Ewald energy TEWEN = -4112.86760800 + -Hartree energ DENC = -247.31505106 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -1183.82933660 + PAW double counting = 4016.50513093 -2721.65315951 + entropy T*S EENTRO = 0.05870724 + eigenvalues EBANDS = 313.88523784 + atomic energy EATOM = 3033.34488495 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -251.47030698 eV + + energy without entropy = -251.52901422 energy(sigma->0) = -251.48987606 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 0.4784: real time 0.4896 + DOS: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 0.4788: real time 0.4900 + + eigenvalue-minimisations : 384 + total energy-change (2. order) :-0.3389607E+02 (-0.2999869E+02) + number of electron 128.0000000 magnetization + augmentation part 128.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 650.40088722 + Ewald energy TEWEN = -4112.86760800 + -Hartree energ DENC = -247.31505106 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -1183.82933660 + PAW double counting = 4016.50513093 -2721.65315951 + entropy T*S EENTRO = -0.05129956 + eigenvalues EBANDS = 280.09917301 + atomic energy EATOM = 3033.34488495 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -285.36637861 eV + + energy without entropy = -285.31507905 energy(sigma->0) = -285.34927876 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 0.2733: real time 0.2832 + DOS: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 0.2738: real time 0.2837 + + eigenvalue-minimisations : 256 + total energy-change (2. order) :-0.1049903E+01 (-0.1047772E+01) + number of electron 128.0000000 magnetization + augmentation part 128.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 650.40088722 + Ewald energy TEWEN = -4112.86760800 + -Hartree energ DENC = -247.31505106 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -1183.82933660 + PAW double counting = 4016.50513093 -2721.65315951 + entropy T*S EENTRO = -0.05782825 + eigenvalues EBANDS = 279.05579862 + atomic energy EATOM = 3033.34488495 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -286.41628169 eV + + energy without entropy = -286.35845344 energy(sigma->0) = -286.39700560 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 0.4603: real time 0.4690 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.0194: real time 0.0199 + MIXING: cpu time 0.0030: real time 0.0031 + -------------------------------------------- + LOOP: cpu time 0.4831: real time 0.4923 + + eigenvalue-minimisations : 384 + total energy-change (2. order) :-0.1683371E-01 (-0.1683056E-01) + number of electron 128.0000033 magnetization + augmentation part 26.1764894 magnetization + + Broyden mixing: + rms(total) = 0.63718E+01 rms(broyden)= 0.63718E+01 + rms(prec ) = 0.69526E+01 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 650.40088722 + Ewald energy TEWEN = -4112.86760800 + -Hartree energ DENC = -247.31505106 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -1183.82933660 + PAW double counting = 4016.50513093 -2721.65315951 + entropy T*S EENTRO = -0.05792649 + eigenvalues EBANDS = 279.03906315 + atomic energy EATOM = 3033.34488495 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -286.43311540 eV + + energy without entropy = -286.37518891 energy(sigma->0) = -286.41380657 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 0.0176: real time 0.0257 + SETDIJ: cpu time 0.0040: real time 0.0040 + EDDAV: cpu time 0.2704: real time 0.2705 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.0199: real time 0.0199 + MIXING: cpu time 0.0020: real time 0.0052 + -------------------------------------------- + LOOP: cpu time 0.3145: real time 0.3258 + + eigenvalue-minimisations : 256 + total energy-change (2. order) : 0.2961552E+02 (-0.6453117E+01) + number of electron 128.0000045 magnetization + augmentation part 32.9289235 magnetization + + Broyden mixing: + rms(total) = 0.17648E+01 rms(broyden)= 0.17648E+01 + rms(prec ) = 0.19838E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3704 + 1.3704 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 650.40088722 + Ewald energy TEWEN = -4112.86760800 + -Hartree energ DENC = -151.85949463 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -1177.53229587 + PAW double counting = 6080.00233043 -4780.25072798 + entropy T*S EENTRO = 0.06802617 + eigenvalues EBANDS = 201.87640143 + atomic energy EATOM = 3033.34488495 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -256.81759630 eV + + energy without entropy = -256.88562247 energy(sigma->0) = -256.84027169 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 0.0193: real time 0.0264 + SETDIJ: cpu time 0.0038: real time 0.0038 + EDDAV: cpu time 0.3578: real time 0.3580 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.0189: real time 0.0189 + MIXING: cpu time 0.0007: real time 0.0021 + -------------------------------------------- + LOOP: cpu time 0.4010: real time 0.4096 + + eigenvalue-minimisations : 320 + total energy-change (2. order) : 0.3431430E+01 (-0.1219957E+01) + number of electron 128.0000049 magnetization + augmentation part 35.8083813 magnetization + + Broyden mixing: + rms(total) = 0.20097E+00 rms(broyden)= 0.20093E+00 + rms(prec ) = 0.23060E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6623 + 1.4051 1.9195 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 650.40088722 + Ewald energy TEWEN = -4112.86760800 + -Hartree energ DENC = -117.61343650 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -1173.51208945 + PAW double counting = 7635.23510236 -6338.28412550 + entropy T*S EENTRO = -0.05477519 + eigenvalues EBANDS = 169.96499336 + atomic energy EATOM = 3033.34488495 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -253.38616675 eV + + energy without entropy = -253.33139156 energy(sigma->0) = -253.36790835 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 0.0194: real time 0.0266 + SETDIJ: cpu time 0.0037: real time 0.0037 + EDDAV: cpu time 0.3502: real time 0.3502 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.0188: real time 0.0188 + MIXING: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 0.3929: real time 0.4002 + + eigenvalue-minimisations : 320 + total energy-change (2. order) : 0.2203906E+00 (-0.1340090E-01) + number of electron 128.0000050 magnetization + augmentation part 35.8172289 magnetization + + Broyden mixing: + rms(total) = 0.69802E-01 rms(broyden)= 0.69797E-01 + rms(prec ) = 0.93820E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5379 + 2.3662 0.8949 1.3526 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 650.40088722 + Ewald energy TEWEN = -4112.86760800 + -Hartree energ DENC = -114.31618584 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -1172.70676141 + PAW double counting = 8218.06549307 -6927.91602154 + entropy T*S EENTRO = -0.06342139 + eigenvalues EBANDS = 172.89295679 + atomic energy EATOM = 3033.34488495 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -253.16577616 eV + + energy without entropy = -253.10235476 energy(sigma->0) = -253.14463569 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 0.0169: real time 0.0258 + SETDIJ: cpu time 0.0037: real time 0.0037 + EDDAV: cpu time 0.5348: real time 0.5349 + DOS: cpu time 0.0005: real time 0.0004 + CHARGE: cpu time 0.0190: real time 0.0190 + MIXING: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 0.5752: real time 0.5843 + + eigenvalue-minimisations : 448 + total energy-change (2. order) :-0.9442191E-03 (-0.7511803E-02) + number of electron 128.0000050 magnetization + augmentation part 35.8752976 magnetization + + Broyden mixing: + rms(total) = 0.84058E-01 rms(broyden)= 0.84055E-01 + rms(prec ) = 0.15063E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2952 + 2.5419 1.3178 1.0808 0.2401 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 650.40088722 + Ewald energy TEWEN = -4112.86760800 + -Hartree energ DENC = -113.30278077 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -1172.48707448 + PAW 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0.00108 + augment 190.69016 197.29836 191.45645 0.00158 -0.00071 -0.00047 + Kinetic 798.35592 841.72049 806.17298 0.00941 -0.00292 -0.00151 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total -53.18380 1.11275 -0.99275 -0.01128 0.00033 0.00300 + in kB -153.56937 3.21310 -2.86658 -0.03258 0.00097 0.00866 + external pressure = -51.07 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.85 kB + total pressure = -47.23 kB + Total+kin. -150.637 6.779 2.175 -0.405 0.644 -0.599 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -253.13907769 eV + + energy without entropy= -253.07529117 energy(sigma->0) = -253.11781552 + + d Force =-0.1650296E-01[-0.281E-01,-0.486E-02] d Energy =-0.1649965E-01-0.332E-05 + d Force =-0.9086989E-01[-0.182E+00,-0.910E-04] d Ewald =-0.9088764E-01 0.178E-04 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0202: real time 0.0202 + + +-------------------------------------------------------------------------------------------------------- + + + RANDOM_SEED = 223274761 0 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -253.139078 see above + kinetic energy EKIN = 1.984246 + kin. lattice EKIN_LAT= 0.000000 (temperature 495.18 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -251.154832 eV + + maximum distance moved by ions : 0.23E-02 + + Prediction of Wavefunctions ALPHA= 0.994 BETA= 0.000 + WAVPRE: cpu time 0.0294: real time 0.0319 + FEWALD: cpu time 0.0005: real time 0.0005 + ORTHCH: cpu time 0.0237: real time 0.0237 + LOOP+: cpu time 6.2020: real time 6.2466 + + +--------------------------------------- Iteration 3( 1) --------------------------------------- + + + POTLOK: cpu time 0.0165: real time 0.0165 + SETDIJ: cpu time 0.0037: real time 0.0037 + EDDAV: cpu time 0.3515: real time 0.3533 + DOS: cpu time 0.0007: real time 0.0024 + CHARGE: cpu time 0.0193: real time 0.0193 + MIXING: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 0.3921: real time 0.3957 + + eigenvalue-minimisations : 320 + total energy-change (2. order) : 0.3838909E-01 (-0.8609942E-03) + number of electron 128.0000032 magnetization + augmentation part 35.9128001 magnetization + + free energy = -0.253100688699E+03 energy without entropy= -0.253040330144E+03 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 2) --------------------------------------- + + + POTLOK: cpu time 0.0267: real time 0.0275 + SETDIJ: cpu time 0.0037: real time 0.0037 + EDDAV: cpu time 0.5537: real time 0.5538 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.0188: real time 0.0188 + MIXING: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 0.6037: real time 0.6046 + + eigenvalue-minimisations : 448 + total energy-change (2. order) :-0.2056690E-03 (-0.2299080E-03) + number of electron 128.0000032 magnetization + augmentation part 35.9029792 magnetization + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.3111 + 0.3111 + + free energy = -0.253100894368E+03 energy without entropy= -0.253040756117E+03 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 3) --------------------------------------- + + + POTLOK: cpu time 0.0241: real time 0.0259 + SETDIJ: cpu time 0.0037: real time 0.0037 + EDDAV: cpu time 0.3555: real time 0.3555 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.0188: real time 0.0188 + MIXING: cpu time 0.0006: real time 0.0006 + -------------------------------------------- + LOOP: cpu time 0.4032: real time 0.4051 + + eigenvalue-minimisations : 320 + total energy-change (2. order) : 0.1964339E-03 (-0.7614786E-04) + number of electron 128.0000032 magnetization + augmentation part 35.9026521 magnetization + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4058 + 0.5888 0.2229 + + free energy = -0.253100697934E+03 energy without entropy= -0.253040583611E+03 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 4) --------------------------------------- + + + POTLOK: cpu time 0.0187: real time 0.0280 + SETDIJ: cpu time 0.0039: real time 0.0039 + EDDAV: cpu time 0.5345: real time 0.5345 + DOS: cpu time 0.0005: real time 0.0004 + CHARGE: cpu time 0.0187: real time 0.0187 + MIXING: cpu time 0.0005: real time 0.0005 + -------------------------------------------- + LOOP: cpu time 0.5767: real time 0.5860 + + eigenvalue-minimisations : 448 + total energy-change (2. order) :-0.5450511E-06 (-0.4611736E-05) + number of electron 128.0000032 magnetization + augmentation part 35.9026117 magnetization + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4002 + 0.4875 0.4875 0.2257 + + free energy = -0.253100698479E+03 energy without entropy= -0.253040587911E+03 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 5) --------------------------------------- + + + POTLOK: cpu time 0.0230: real time 0.0256 + SETDIJ: cpu time 0.0036: real time 0.0036 + EDDAV: cpu time 0.5357: real time 0.5357 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.0188: real time 0.0188 + MIXING: cpu time 0.0005: real time 0.0005 + -------------------------------------------- + LOOP: cpu time 0.5820: real time 0.5846 + + eigenvalue-minimisations : 448 + total energy-change (2. order) : 0.3714749E-05 (-0.1965953E-05) + number of electron 128.0000032 magnetization + augmentation part 35.9026784 magnetization + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8490 + 1.8570 1.0835 0.2467 0.2087 + + free energy = -0.253100694765E+03 energy without entropy= -0.253040592803E+03 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 6) --------------------------------------- + + + POTLOK: cpu time 0.0181: real time 0.0253 + SETDIJ: cpu time 0.0037: real time 0.0037 + EDDAV: cpu time 0.3476: real time 0.3477 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.0184: real time 0.0184 + MIXING: cpu time 0.0005: real time 0.0005 + -------------------------------------------- + LOOP: cpu time 0.3886: real time 0.3960 + + eigenvalue-minimisations : 320 + total energy-change (2. order) :-0.3467817E-05 (-0.1391736E-05) + number of electron 128.0000032 magnetization + augmentation part 35.9028530 magnetization + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8009 + 2.2560 1.0229 0.2682 0.2512 0.2060 + + free energy = -0.253100698232E+03 energy without entropy= -0.253040615454E+03 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 7) --------------------------------------- + + + POTLOK: cpu time 0.0256: real time 0.0266 + SETDIJ: cpu time 0.0037: real time 0.0037 + EDDAV: cpu time 0.5363: real time 0.5364 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.0189: real time 0.0189 + MIXING: cpu time 0.0005: real time 0.0005 + -------------------------------------------- + LOOP: cpu time 0.5854: real time 0.5864 + + eigenvalue-minimisations : 448 + total energy-change (2. order) : 0.3000395E-05 (-0.1250915E-05) + number of electron 128.0000032 magnetization + augmentation part 35.9029143 magnetization + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.7891 + 2.4041 0.9788 0.6623 0.2601 0.2051 0.2243 + + free energy = -0.253100695232E+03 energy without entropy= -0.253040615274E+03 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 8) --------------------------------------- + + + POTLOK: cpu time 0.0237: real time 0.0258 + SETDIJ: cpu time 0.0037: real time 0.0037 + EDDAV: cpu time 0.4024: real time 0.4025 + DOS: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 0.4302: real time 0.4324 + + eigenvalue-minimisations : 320 + total energy-change (2. order) : 0.3514924E-07 (-0.1033521E-06) + number of electron 128.0000032 magnetization + augmentation part 35.9029143 magnetization + + free energy = -0.253100695197E+03 energy without entropy= -0.253040613980E+03 + + +-------------------------------------------------------------------------------------------------------- + + + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + CHARGE: cpu time 0.0184: real time 0.0185 + FORLOC: cpu time 0.0015: real time 0.0015 + FORNL : cpu time 0.1490: real time 0.1491 + STRESS: cpu time 0.4367: real time 0.4368 + FORCOR: cpu time 0.0141: real time 0.0141 + FORHAR: cpu time 0.0043: real time 0.0043 + MIXING: cpu time 0.0004: real time 0.0004 + OFIELD: cpu time 0.0000: real time 0.0000 + + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 650.40089 650.40089 650.40089 + Ewald -1389.14055 -1388.03339 -1335.34959 -0.18392 0.00794 0.10375 + Hartree 35.03369 37.93145 40.38084 -0.03237 -0.01006 0.03210 + E(xc) -484.72858 -488.13605 -486.57770 0.00848 -0.00073 -0.00221 + Local 271.14142 260.85963 242.02959 0.17591 0.01410 -0.11781 + n-local -124.95968 -110.76738 -109.56740 -0.01866 0.00098 0.00396 + augment 190.69744 197.27496 191.47251 0.00379 -0.00243 -0.00180 + Kinetic 798.44460 841.68442 806.30037 0.01830 -0.01006 -0.00571 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total -53.11079 1.21452 -0.91049 -0.02846 -0.00026 0.01228 + in kB -153.35853 3.50696 -2.62906 -0.08218 -0.00075 0.03546 + external pressure = -50.83 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.79 kB + total pressure = -47.03 kB + Total+kin. -150.445 7.012 2.333 -0.456 0.633 -0.566 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -253.10069520 eV + + energy without entropy= -253.04061398 energy(sigma->0) = -253.08066812 + + d Force =-0.3837969E-01[-0.498E-01,-0.269E-01] d Energy =-0.3838250E-01 0.281E-05 + d Force =-0.2697497E+00[-0.359E+00,-0.180E+00] d Ewald =-0.2697740E+00 0.244E-04 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0203: real time 0.0203 + + +-------------------------------------------------------------------------------------------------------- + + + RANDOM_SEED = 223274761 0 0 + IONSTEP: cpu time 0.0007: real time 0.0015 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -253.100695 see above + kinetic energy EKIN = 1.945935 + kin. lattice EKIN_LAT= 0.000000 (temperature 485.62 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -251.154760 eV + + maximum distance moved by ions : 0.22E-02 + + Prediction of Wavefunctions ALPHA= 2.052 BETA=-1.056 + WAVPRE: cpu time 0.0281: real time 0.0312 + FEWALD: cpu time 0.0005: real time 0.0005 + ORTHCH: cpu time 0.0258: real time 0.0258 + LOOP+: cpu time 4.6927: real time 4.7352 + + +--------------------------------------- Iteration 4( 1) --------------------------------------- + + + POTLOK: cpu time 0.0169: real time 0.0170 + SETDIJ: cpu time 0.0037: real time 0.0037 + EDDAV: cpu time 0.4631: real time 0.4632 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.0191: real time 0.0191 + MIXING: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 0.5037: real time 0.5038 + + eigenvalue-minimisations : 384 + total energy-change (2. order) : 0.5910571E-01 (-0.5673039E-03) + number of electron 128.0000019 magnetization + augmentation part 35.9069856 magnetization + + free energy = -0.253041589523E+03 energy without entropy= -0.252986064216E+03 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 2) --------------------------------------- + + + POTLOK: cpu time 0.0180: real time 0.0264 + SETDIJ: cpu time 0.0037: real time 0.0037 + EDDAV: cpu time 0.4539: real time 0.4539 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.0189: real time 0.0189 + MIXING: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 0.4954: real time 0.5039 + + eigenvalue-minimisations : 384 + total energy-change (2. order) : 0.5244952E-04 (-0.9801012E-05) + number of electron 128.0000019 magnetization + augmentation part 35.9075430 magnetization + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.3017 + 0.3017 + + free energy = -0.253041537073E+03 energy without entropy= -0.252985964960E+03 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 3) --------------------------------------- + + + POTLOK: cpu time 0.0185: real time 0.0288 + SETDIJ: cpu time 0.0037: real time 0.0037 + EDDAV: cpu time 0.5299: real time 0.5305 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.0188: real time 0.0188 + MIXING: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 0.5717: real time 0.5826 + + eigenvalue-minimisations : 448 + total energy-change (2. order) : 0.5078788E-05 (-0.1516581E-05) + number of electron 128.0000019 magnetization + augmentation part 35.9076163 magnetization + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4123 + 0.5971 0.2275 + + free energy = -0.253041531995E+03 energy without entropy= -0.252985940358E+03 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 4) --------------------------------------- + + + POTLOK: cpu time 0.0250: real time 0.0256 + SETDIJ: cpu time 0.0036: real time 0.0036 + EDDAV: cpu time 0.2135: real time 0.2135 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.0189: real time 0.0189 + MIXING: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 0.2619: real time 0.2625 + + eigenvalue-minimisations : 192 + total energy-change (2. order) :-0.5935908E-07 (-0.9759294E-07) + number of electron 128.0000019 magnetization + augmentation part 35.9076240 magnetization + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4745 + 0.5976 0.5976 0.2283 + + free energy = -0.253041532054E+03 energy without entropy= -0.252985937886E+03 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 5) --------------------------------------- + + + POTLOK: cpu time 0.0259: real time 0.0264 + SETDIJ: cpu time 0.0037: real time 0.0037 + EDDAV: cpu time 0.4059: real time 0.4059 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.0194: real time 0.0260 + MIXING: cpu time 0.0005: real time 0.0005 + -------------------------------------------- + LOOP: cpu time 0.4558: real time 0.4629 + + eigenvalue-minimisations : 320 + total energy-change (2. order) :-0.4143385E-07 (-0.4051448E-07) + number of electron 128.0000019 magnetization + augmentation part 35.9076193 magnetization + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8501 + 1.7879 1.1179 0.2183 0.2765 + + free energy = -0.253041532095E+03 energy without entropy= -0.252985938510E+03 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 6) --------------------------------------- + + + POTLOK: cpu time 0.0176: real time 0.0250 + SETDIJ: cpu time 0.0037: real time 0.0037 + EDDAV: cpu time 0.2140: real time 0.2140 + DOS: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 0.2357: real time 0.2431 + + eigenvalue-minimisations : 192 + total energy-change (2. order) :-0.3526256E-06 (-0.4296225E-07) + number of electron 128.0000019 magnetization + augmentation part 35.9076193 magnetization + + free energy = -0.253041532448E+03 energy without entropy= -0.252985936104E+03 + + +-------------------------------------------------------------------------------------------------------- + + + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + CHARGE: cpu time 0.0184: real time 0.0184 + FORLOC: cpu time 0.0015: real time 0.0015 + FORNL : cpu time 0.1492: real time 0.1492 + STRESS: cpu time 0.4372: real time 0.4373 + FORCOR: cpu time 0.0143: real time 0.0143 + FORHAR: cpu time 0.0042: real time 0.0042 + MIXING: cpu time 0.0004: real time 0.0004 + OFIELD: cpu time 0.0000: real time 0.0000 + + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 650.40089 650.40089 650.40089 + Ewald -1388.98355 -1387.85035 -1335.24832 -0.31092 0.01536 0.23224 + Hartree 35.22856 38.01644 40.45664 -0.05624 -0.02267 0.07160 + E(xc) -484.76833 -488.15971 -486.63454 0.01334 -0.00186 -0.00515 + Local 270.87319 260.79032 241.88975 0.29498 0.03223 -0.26315 + n-local -125.07256 -110.73788 -109.61699 -0.02925 -0.00020 0.00806 + augment 190.71751 197.23672 191.48678 0.00693 -0.00483 -0.00380 + Kinetic 798.58434 841.66930 806.47948 0.02851 -0.02133 -0.01165 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total -53.01996 1.36573 -0.78631 -0.05264 -0.00331 0.02814 + in kB -153.09626 3.94357 -2.27048 -0.15199 -0.00955 0.08127 + external pressure = -50.47 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.70 kB + total pressure = -46.78 kB + Total+kin. -150.221 7.358 2.537 -0.526 0.605 -0.507 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -253.04153245 eV + + energy without entropy= -252.98593610 energy(sigma->0) = -253.02300033 + + d Force =-0.5916581E-01[-0.703E-01,-0.481E-01] d Energy =-0.5916275E-01-0.306E-05 + d Force =-0.4409288E+00[-0.528E+00,-0.354E+00] d Ewald =-0.4409513E+00 0.225E-04 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0203: real time 0.0203 + + +-------------------------------------------------------------------------------------------------------- + + + RANDOM_SEED = 223274761 0 0 + IONSTEP: cpu time 0.0002: real time 0.0002 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -253.041532 see above + kinetic energy EKIN = 1.886881 + kin. lattice EKIN_LAT= 0.000000 (temperature 470.89 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -251.154651 eV + + maximum distance moved by ions : 0.22E-02 + + Prediction of Wavefunctions ALPHA= 2.105 BETA=-1.109 + WAVPRE: cpu time 0.0281: real time 0.0296 + FEWALD: cpu time 0.0005: real time 0.0005 + ORTHCH: cpu time 0.0251: real time 0.0251 + LOOP+: cpu time 3.2581: real time 3.3005 + + +--------------------------------------- Iteration 5( 1) --------------------------------------- + + + POTLOK: cpu time 0.0165: real time 0.0166 + SETDIJ: cpu time 0.0037: real time 0.0037 + EDDAV: cpu time 0.4661: real time 0.4669 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.0191: real time 0.0191 + MIXING: cpu time 0.0003: real time 0.0003 + -------------------------------------------- + LOOP: cpu time 0.5060: real time 0.5069 + + eigenvalue-minimisations : 384 + total energy-change (2. order) : 0.7814242E-01 (-0.5496237E-03) + number of electron 128.0000008 magnetization + augmentation part 35.9124482 magnetization + + free energy = -0.252963389675E+03 energy without entropy= -0.252913079394E+03 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 2) --------------------------------------- + + + POTLOK: cpu time 0.0214: real time 0.0282 + SETDIJ: cpu time 0.0037: real time 0.0037 + EDDAV: cpu time 0.4547: real time 0.4547 + DOS: cpu time 0.0005: real time 0.0004 + CHARGE: cpu time 0.0188: real time 0.0188 + MIXING: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 0.4995: real time 0.5063 + + eigenvalue-minimisations : 384 + total energy-change (2. order) : 0.4855027E-04 (-0.1333293E-04) + number of electron 128.0000008 magnetization + augmentation part 35.9140729 magnetization + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.3257 + 0.3257 + + free energy = -0.252963341124E+03 energy without entropy= -0.252912899784E+03 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 3) --------------------------------------- + + + POTLOK: cpu time 0.0257: real time 0.0277 + SETDIJ: cpu time 0.0037: real time 0.0037 + EDDAV: cpu time 0.3458: real time 0.3459 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.0185: real time 0.0185 + MIXING: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 0.3946: real time 0.3966 + + eigenvalue-minimisations : 320 + total energy-change (2. order) : 0.6962588E-05 (-0.2172062E-05) + number of electron 128.0000008 magnetization + augmentation part 35.9142079 magnetization + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4197 + 0.5852 0.2543 + + free energy = -0.252963334162E+03 energy without entropy= -0.252912911329E+03 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 4) --------------------------------------- + + + POTLOK: cpu time 0.0274: real time 0.0284 + SETDIJ: cpu time 0.0038: real time 0.0038 + EDDAV: cpu time 0.4548: real time 0.4558 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.0188: real time 0.0188 + MIXING: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 0.5058: real time 0.5078 + + eigenvalue-minimisations : 384 + total energy-change (2. order) : 0.8052666E-07 (-0.2241272E-06) + number of electron 128.0000008 magnetization + augmentation part 35.9142391 magnetization + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4391 + 0.5388 0.5388 0.2396 + + free energy = -0.252963334081E+03 energy without entropy= -0.252912904723E+03 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 5) --------------------------------------- + + + POTLOK: cpu time 0.0227: real time 0.0258 + SETDIJ: cpu time 0.0037: real time 0.0037 + EDDAV: cpu time 0.2135: real time 0.2136 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.0184: real time 0.0184 + MIXING: cpu time 0.0005: real time 0.0005 + -------------------------------------------- + LOOP: cpu time 0.2591: real time 0.2623 + + eigenvalue-minimisations : 192 + total energy-change (2. order) : 0.2214256E-06 (-0.5295251E-07) + number of electron 128.0000008 magnetization + augmentation part 35.9142405 magnetization + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.7762 + 1.2961 1.2961 0.2847 0.2281 + + free energy = -0.252963333860E+03 energy without entropy= -0.252912908018E+03 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 6) --------------------------------------- + + + POTLOK: cpu time 0.0243: real time 0.0254 + SETDIJ: cpu time 0.0037: real time 0.0037 + EDDAV: cpu time 0.3992: real time 0.3992 + DOS: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 0.4275: real time 0.4287 + + eigenvalue-minimisations : 320 + total energy-change (2. order) :-0.7417930E-07 (-0.7793240E-07) + number of electron 128.0000008 magnetization + augmentation part 35.9142405 magnetization + + free energy = -0.252963333934E+03 energy without entropy= -0.252912900072E+03 + + +-------------------------------------------------------------------------------------------------------- + + + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + CHARGE: cpu time 0.0192: real time 0.0192 + FORLOC: cpu time 0.0015: real time 0.0015 + FORNL : cpu time 0.1493: real time 0.1497 + STRESS: cpu time 0.4361: real time 0.4361 + FORCOR: cpu time 0.0145: real time 0.0145 + FORHAR: cpu time 0.0043: real time 0.0043 + MIXING: cpu time 0.0004: real time 0.0004 + OFIELD: cpu time 0.0000: real time 0.0000 + + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 650.40089 650.40089 650.40089 + Ewald -1388.65679 -1387.71243 -1335.11302 -0.46076 0.02251 0.40863 + Hartree 35.51419 38.11720 40.55416 -0.08451 -0.04082 0.12546 + E(xc) -484.83049 -488.18574 -486.70664 0.01859 -0.00339 -0.00938 + Local 270.39296 260.79610 241.72603 0.43328 0.06019 -0.46177 + n-local -125.24559 -110.70945 -109.68506 -0.04115 -0.00203 0.01328 + augment 190.75188 197.18757 191.50194 0.01126 -0.00785 -0.00633 + Kinetic 798.77084 841.67166 806.70691 0.04098 -0.03717 -0.01861 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total -52.90212 1.56580 -0.61480 -0.08231 -0.00856 0.05128 + in kB -152.75600 4.52128 -1.77524 -0.23767 -0.02473 0.14807 + external pressure = -50.00 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.57 kB + total pressure = -46.44 kB + Total+kin. -149.935 7.818 2.807 -0.610 0.562 -0.420 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -252.96333393 eV + + energy without entropy= -252.91290007 energy(sigma->0) = -252.94652265 + + d Force =-0.7820538E-01[-0.888E-01,-0.676E-01] d Energy =-0.7819851E-01-0.687E-05 + d Force =-0.5997180E+00[-0.683E+00,-0.517E+00] d Ewald =-0.5997367E+00 0.187E-04 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0205: real time 0.0205 + + +-------------------------------------------------------------------------------------------------------- + + + RANDOM_SEED = 223274761 0 0 + IONSTEP: cpu time 0.0002: real time 0.0002 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -252.963334 see above + kinetic energy EKIN = 1.808827 + kin. lattice EKIN_LAT= 0.000000 (temperature 451.41 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -251.154507 eV + + maximum distance moved by ions : 0.22E-02 + + Prediction of Wavefunctions ALPHA= 2.126 BETA=-1.129 + WAVPRE: cpu time 0.0282: real time 0.0300 + FEWALD: cpu time 0.0005: real time 0.0005 + ORTHCH: cpu time 0.0246: real time 0.0246 + LOOP+: cpu time 3.3303: real time 3.3515 + + +--------------------------------------- Iteration 6( 1) --------------------------------------- + + + POTLOK: cpu time 0.0164: real time 0.0164 + SETDIJ: cpu time 0.0037: real time 0.0037 + EDDAV: cpu time 0.4581: real time 0.4582 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.0188: real time 0.0188 + MIXING: cpu time 0.0003: real time 0.0003 + -------------------------------------------- + LOOP: cpu time 0.4978: real time 0.4979 + + eigenvalue-minimisations : 384 + total energy-change (2. order) : 0.9481420E-01 (-0.5176857E-03) + number of electron 128.0000000 magnetization + augmentation part 35.9208096 magnetization + + free energy = -0.252868519658E+03 energy without entropy= -0.252823931329E+03 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 2) --------------------------------------- + + + POTLOK: cpu time 0.0226: real time 0.0252 + SETDIJ: cpu time 0.0038: real time 0.0038 + EDDAV: cpu time 0.5373: real time 0.5374 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.0195: real time 0.0195 + MIXING: cpu time 0.0005: real time 0.0005 + -------------------------------------------- + LOOP: cpu time 0.5841: real time 0.5867 + + eigenvalue-minimisations : 448 + total energy-change (2. order) : 0.3297165E-04 (-0.2237878E-04) + number of electron 128.0000000 magnetization + augmentation part 35.9225285 magnetization + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.2686 + 0.2686 + + free energy = -0.252868486686E+03 energy without entropy= -0.252823798196E+03 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 3) --------------------------------------- + + + POTLOK: cpu time 0.0194: real time 0.0291 + SETDIJ: cpu time 0.0038: real time 0.0038 + EDDAV: cpu time 0.3536: real time 0.3538 + DOS: cpu time 0.0007: real time 0.0007 + CHARGE: cpu time 0.0191: real time 0.0191 + MIXING: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 0.3969: real time 0.4069 + + eigenvalue-minimisations : 320 + total energy-change (2. order) : 0.1995818E-04 (-0.6942980E-05) + number of electron 128.0000000 magnetization + augmentation part 35.9225998 magnetization + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.3486 + 0.4671 0.2301 + + free energy = -0.252868466728E+03 energy without entropy= -0.252823754141E+03 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 4) --------------------------------------- + + + POTLOK: cpu time 0.0187: real time 0.0280 + SETDIJ: cpu time 0.0039: real time 0.0039 + EDDAV: cpu time 0.4580: real time 0.4580 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.0191: real time 0.0191 + MIXING: cpu time 0.0005: real time 0.0005 + -------------------------------------------- + LOOP: cpu time 0.5006: real time 0.5100 + + eigenvalue-minimisations : 384 + total energy-change (2. order) : 0.2746119E-06 (-0.3938896E-06) + number of electron 128.0000000 magnetization + augmentation part 35.9226121 magnetization + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.3703 + 0.4448 0.4448 0.2213 + + free energy = -0.252868466453E+03 energy without entropy= -0.252823747505E+03 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 5) --------------------------------------- + + + POTLOK: cpu time 0.0256: real time 0.0267 + SETDIJ: cpu time 0.0037: real time 0.0037 + EDDAV: cpu time 0.2137: real time 0.2137 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.0183: real time 0.0183 + MIXING: cpu time 0.0005: real time 0.0005 + -------------------------------------------- + LOOP: cpu time 0.2622: real time 0.2632 + + eigenvalue-minimisations : 192 + total energy-change (2. order) : 0.2670549E-06 (-0.6531390E-07) + number of electron 128.0000000 magnetization + augmentation part 35.9226119 magnetization + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6944 + 1.1506 1.1506 0.2654 0.2108 + + free energy = -0.252868466186E+03 energy without entropy= -0.252823748077E+03 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 6) --------------------------------------- + + + POTLOK: cpu time 0.0246: real time 0.0258 + SETDIJ: cpu time 0.0037: real time 0.0037 + EDDAV: cpu time 0.4560: real time 0.4564 + DOS: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 0.4847: real time 0.4863 + + eigenvalue-minimisations : 320 + total energy-change (2. order) :-0.1536500E-07 (-0.7251205E-07) + number of electron 128.0000000 magnetization + augmentation part 35.9226119 magnetization + + free energy = -0.252868466202E+03 energy without entropy= -0.252823743433E+03 + + +-------------------------------------------------------------------------------------------------------- + + + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + CHARGE: cpu time 0.0194: real time 0.0194 + FORLOC: cpu time 0.0015: real time 0.0015 + FORNL : cpu time 0.1500: real time 0.1500 + STRESS: cpu time 0.4374: real time 0.4374 + FORCOR: cpu time 0.0144: real time 0.0144 + FORHAR: cpu time 0.0109: real time 0.0141 + MIXING: cpu time 0.0028: real time 0.0033 + OFIELD: cpu time 0.0000: real time 0.0000 + + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 650.40089 650.40089 650.40089 + Ewald -1388.16936 -1387.62159 -1334.94939 -0.63069 0.02725 0.62859 + Hartree 35.88321 38.23161 40.66974 -0.11651 -0.06431 0.19247 + E(xc) -484.91366 -488.21438 -486.79275 0.02405 -0.00524 -0.01486 + Local 269.71357 260.87394 241.54398 0.58809 0.09894 -0.70903 + n-local -125.47245 -110.68598 -109.77205 -0.05538 -0.00544 0.01896 + augment 190.79840 197.12825 191.51691 0.01694 -0.01136 -0.00924 + Kinetic 799.00056 841.68966 806.97817 0.05693 -0.05755 -0.02579 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total -52.75885 1.80241 -0.40449 -0.11657 -0.01772 0.08110 + in kB -152.34231 5.20450 -1.16798 -0.33661 -0.05116 0.23417 + external pressure = -49.44 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.40 kB + total pressure = -46.04 kB + Total+kin. -149.593 8.359 3.127 -0.705 0.501 -0.308 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -252.86846620 eV + + energy without entropy= -252.82374343 energy(sigma->0) = -252.85355861 + + d Force =-0.9488417E-01[-0.105E+00,-0.849E-01] d Energy =-0.9486773E-01-0.164E-04 + d Force =-0.7417623E+00[-0.820E+00,-0.663E+00] d Ewald =-0.7417762E+00 0.139E-04 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0263: real time 0.0264 + + +-------------------------------------------------------------------------------------------------------- + + + RANDOM_SEED = 223274761 0 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -252.868466 see above + kinetic energy EKIN = 1.714128 + kin. lattice EKIN_LAT= 0.000000 (temperature 427.77 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -251.154338 eV + + maximum distance moved by ions : 0.21E-02 + + Prediction of Wavefunctions ALPHA= 2.126 BETA=-1.128 + WAVPRE: cpu time 0.0285: real time 0.0298 + FEWALD: cpu time 0.0005: real time 0.0005 + ORTHCH: cpu time 0.0242: real time 0.0242 + LOOP+: cpu time 3.4743: real time 3.5137 + + +--------------------------------------- Iteration 7( 1) --------------------------------------- + + + POTLOK: cpu time 0.0165: real time 0.0165 + SETDIJ: cpu time 0.0036: real time 0.0036 + EDDAV: cpu time 0.4580: real time 0.4608 + DOS: cpu time 0.0008: real time 0.0029 + CHARGE: cpu time 0.0196: real time 0.0196 + MIXING: cpu time 0.0003: real time 0.0003 + -------------------------------------------- + LOOP: cpu time 0.4988: real time 0.5038 + + eigenvalue-minimisations : 384 + total energy-change (2. order) : 0.1085995E+00 (-0.4903421E-03) + number of electron 127.9999996 magnetization + augmentation part 35.9304629 magnetization + + free energy = -0.252759866724E+03 energy without entropy= -0.252721344290E+03 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 2) --------------------------------------- + + + POTLOK: cpu time 0.0322: real time 0.0417 + SETDIJ: cpu time 0.0037: real time 0.0037 + EDDAV: cpu time 0.5332: real time 0.5332 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.0187: real time 0.0187 + MIXING: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 0.5886: real time 0.5982 + + eigenvalue-minimisations : 448 + total energy-change (2. order) : 0.3299301E-04 (-0.2256588E-04) + number of electron 127.9999996 magnetization + augmentation part 35.9323535 magnetization + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.2953 + 0.2953 + + free energy = -0.252759833731E+03 energy without entropy= -0.252721135194E+03 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 3) --------------------------------------- + + + POTLOK: cpu time 0.0176: real time 0.0260 + SETDIJ: cpu time 0.0037: real time 0.0037 + EDDAV: cpu time 0.3461: real time 0.3461 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.0184: real time 0.0184 + MIXING: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 0.3865: real time 0.3949 + + eigenvalue-minimisations : 320 + total energy-change (2. order) : 0.1732592E-04 (-0.6403255E-05) + number of electron 127.9999996 magnetization + augmentation part 35.9324200 magnetization + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.3667 + 0.4677 0.2657 + + free energy = -0.252759816405E+03 energy without entropy= -0.252721137583E+03 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 4) --------------------------------------- + + + POTLOK: cpu time 0.0260: real time 0.0276 + SETDIJ: cpu time 0.0037: real time 0.0037 + EDDAV: cpu time 0.5327: real time 0.5327 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.0188: real time 0.0188 + MIXING: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 0.5821: real time 0.5837 + + eigenvalue-minimisations : 448 + total energy-change (2. order) : 0.1708067E-06 (-0.3808883E-06) + number of electron 127.9999996 magnetization + augmentation part 35.9324335 magnetization + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.3672 + 0.4344 0.4344 0.2327 + + free energy = -0.252759816234E+03 energy without entropy= -0.252721137773E+03 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 5) --------------------------------------- + + + POTLOK: cpu time 0.0263: real time 0.0270 + SETDIJ: cpu time 0.0037: real time 0.0037 + EDDAV: cpu time 0.4025: real time 0.4026 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.0188: real time 0.0188 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 0.4528: real time 0.4536 + + eigenvalue-minimisations : 320 + total energy-change (2. order) : 0.2834895E-06 (-0.5518728E-07) + number of electron 127.9999996 magnetization + augmentation part 35.9324332 magnetization + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.7333 + 1.2203 1.2203 0.2825 0.2103 + + free energy = -0.252759815951E+03 energy without entropy= -0.252721134302E+03 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 6) --------------------------------------- + + + POTLOK: cpu time 0.0243: real time 0.0259 + SETDIJ: cpu time 0.0037: real time 0.0037 + EDDAV: cpu time 0.2936: real time 0.2937 + DOS: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 0.3221: real time 0.3237 + + eigenvalue-minimisations : 256 + total energy-change (2. order) :-0.9144787E-07 (-0.8684560E-07) + number of electron 127.9999996 magnetization + augmentation part 35.9324332 magnetization + + free energy = -0.252759816042E+03 energy without entropy= -0.252721128037E+03 + + +-------------------------------------------------------------------------------------------------------- + + + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + CHARGE: cpu time 0.0194: real time 0.0194 + FORLOC: cpu time 0.0015: real time 0.0015 + FORNL : cpu time 0.1496: real time 0.1496 + STRESS: cpu time 0.4373: real time 0.4374 + FORCOR: cpu time 0.0143: real time 0.0143 + FORHAR: cpu time 0.0043: real time 0.0043 + MIXING: cpu time 0.0004: real time 0.0004 + OFIELD: cpu time 0.0000: real time 0.0000 + + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 650.40089 650.40089 650.40089 + Ewald -1387.53292 -1387.57992 -1334.76421 -0.81769 0.02746 0.88640 + Hartree 36.32566 38.35571 40.79905 -0.15088 -0.09393 0.27077 + E(xc) -485.01563 -488.24472 -486.89071 0.02963 -0.00724 -0.02157 + Local 268.85169 261.02241 241.35089 0.75501 0.15138 -0.99835 + n-local -125.74729 -110.66877 -109.87876 -0.07164 -0.01053 0.02509 + augment 190.85520 197.06035 191.53121 0.02392 -0.01532 -0.01231 + Kinetic 799.26884 841.72137 807.28641 0.07713 -0.08243 -0.03227 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total -52.59357 2.06730 -0.16524 -0.15450 -0.03062 0.11776 + in kB -151.86505 5.96938 -0.47714 -0.44614 -0.08842 0.34003 + external pressure = -48.79 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.20 kB + total pressure = -45.59 kB + Total+kin. -149.203 8.959 3.479 -0.809 0.421 -0.169 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -252.75981604 eV + + energy without entropy= -252.72112804 energy(sigma->0) = -252.74692004 + + d Force =-0.1086677E+00[-0.118E+00,-0.995E-01] d Energy =-0.1086502E+00-0.175E-04 + d Force =-0.8631845E+00[-0.936E+00,-0.790E+00] d Ewald =-0.8631983E+00 0.139E-04 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0204: real time 0.0204 + + +-------------------------------------------------------------------------------------------------------- + + + RANDOM_SEED = 223274761 0 0 + IONSTEP: cpu time 0.0003: real time 0.0011 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -252.759816 see above + kinetic energy EKIN = 1.605674 + kin. lattice EKIN_LAT= 0.000000 (temperature 400.71 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -251.154142 eV + + maximum distance moved by ions : 0.20E-02 + + Prediction of Wavefunctions ALPHA= 2.117 BETA=-1.118 + WAVPRE: cpu time 0.0279: real time 0.0308 + FEWALD: cpu time 0.0005: real time 0.0005 + ORTHCH: cpu time 0.0248: real time 0.0248 + LOOP+: cpu time 3.5704: real time 3.6036 + + +--------------------------------------- Iteration 8( 1) --------------------------------------- + + + POTLOK: cpu time 0.0165: real time 0.0166 + SETDIJ: cpu time 0.0036: real time 0.0036 + EDDAV: cpu time 0.5393: real time 0.5398 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.0184: real time 0.0184 + MIXING: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 0.5786: real time 0.5791 + + eigenvalue-minimisations : 448 + total energy-change (2. order) : 0.1190388E+00 (-0.4579144E-03) + number of electron 127.9999996 magnetization + augmentation part 35.9416425 magnetization + + free energy = -0.252640777122E+03 energy without entropy= -0.252608379259E+03 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 2) --------------------------------------- + + + POTLOK: cpu time 0.0261: real time 0.0280 + SETDIJ: cpu time 0.0037: real time 0.0037 + EDDAV: cpu time 0.5370: real time 0.5370 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.0186: real time 0.0186 + MIXING: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 0.5862: real time 0.5881 + + eigenvalue-minimisations : 448 + total energy-change (2. order) : 0.2208290E-04 (-0.2641141E-04) + number of electron 127.9999996 magnetization + augmentation part 35.9434209 magnetization + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.2700 + 0.2700 + + free energy = -0.252640755039E+03 energy without entropy= -0.252608252367E+03 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 3) --------------------------------------- + + + POTLOK: cpu time 0.0267: real time 0.0279 + SETDIJ: cpu time 0.0038: real time 0.0038 + EDDAV: cpu time 0.5351: real time 0.5352 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.0187: real time 0.0187 + MIXING: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 0.5850: real time 0.5863 + + eigenvalue-minimisations : 448 + total energy-change (2. order) : 0.2547835E-04 (-0.9066092E-05) + number of electron 127.9999996 magnetization + augmentation part 35.9435066 magnetization + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.3399 + 0.4325 0.2474 + + free energy = -0.252640729561E+03 energy without entropy= -0.252608189291E+03 + + 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+-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 5) --------------------------------------- + + + POTLOK: cpu time 0.0241: real time 0.0250 + SETDIJ: cpu time 0.0037: real time 0.0037 + EDDAV: cpu time 0.2915: real time 0.2919 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.0187: real time 0.0187 + MIXING: cpu time 0.0005: real time 0.0005 + -------------------------------------------- + LOOP: cpu time 0.3391: real time 0.3403 + + eigenvalue-minimisations : 256 + total energy-change (2. order) : 0.2515217E-06 (-0.5870510E-07) + number of electron 127.9999996 magnetization + augmentation part 35.9435223 magnetization + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6536 + 1.0626 1.0626 0.2701 0.2193 + + free energy = -0.252640729031E+03 energy without entropy= -0.252608185784E+03 + + 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-0.00050792 -0.00036045 + 0.00139848 -0.00025780 -0.00012919 + 0.00045330 -0.00024600 0.00026137 + 0.00101817 0.00002935 -0.00019133 + -0.00028206 0.00016972 -0.00008140 + -0.00094039 0.00076852 0.00030536 + + + diff --git a/tests/poscars/conf2.dump b/tests/poscars/conf2.dump new file mode 100644 index 000000000..5c9970a68 --- /dev/null +++ b/tests/poscars/conf2.dump @@ -0,0 +1,11 @@ +ITEM: TIMESTEP +0 +ITEM: NUMBER OF ATOMS +2 +ITEM: BOX BOUNDS xy xz yz pp pp pp +0.0 5.0739861 1.2621856 +0.0 2.7916155 1.2874292 +0.0 2.2254033 0.7485898 +ITEM: ATOMS id type x y z +1 2 0.0 0.0 0.0 +2 1 1.2621856 0.7018028 0.5513885 \ No newline at end of file diff --git a/tests/poscars/conf_s_su.dump b/tests/poscars/conf_s_su.dump new file mode 100644 index 000000000..8cc97b775 --- /dev/null +++ b/tests/poscars/conf_s_su.dump @@ -0,0 +1,22 @@ +ITEM: TIMESTEP +0 +ITEM: NUMBER OF ATOMS +2 +ITEM: BOX BOUNDS xy xz yz pp pp pp +0.0 5.0739861 1.2621856 +0.0 2.7916155 1.2874292 +0.0 2.2254033 0.7485898 +ITEM: ATOMS id type xs ys zs +1 1 0.0 0.0 0.0 +2 2 0.2472745002 0.2527254533 0.2477701458 +ITEM: TIMESTEP +1 +ITEM: NUMBER OF ATOMS +2 +ITEM: BOX BOUNDS xy xz yz pp pp pp +0.0 5.0739861 1.2621856 +0.0 2.7916155 1.2874292 +0.0 2.2254033 0.7485898 +ITEM: ATOMS id type xsu ysu zsu +1 1 0.0 0.0 0.0 +2 2 1.2472745002 1.2527254533 1.2477701458 diff --git a/tests/poscars/conf_unfold.dump b/tests/poscars/conf_unfold.dump new file mode 100644 index 000000000..3d46a9f44 --- /dev/null +++ b/tests/poscars/conf_unfold.dump @@ -0,0 +1,22 @@ +ITEM: TIMESTEP +0 +ITEM: NUMBER OF ATOMS +2 +ITEM: BOX BOUNDS xy xz yz pp pp pp +0.0 5.0739861 1.2621856 +0.0 2.7916155 1.2874292 +0.0 2.2254033 0.7485898 +ITEM: ATOMS id type xu yu zu +1 1 5.073986099999999944e+00 2.791615499999999805e+00 2.225403299999999973e+00 +2 2 6.336171700000000406e+00 3.493418300000000087e+00 2.776791800099999818e+00 +ITEM: TIMESTEP +0 +ITEM: NUMBER OF ATOMS +2 +ITEM: BOX BOUNDS xy xz yz pp pp pp +0.0 5.0739861 1.2621856 +0.0 2.7916155 1.2874292 +1.0 3.2254033 0.7485898 +ITEM: ATOMS id type xu yu zu +1 1 5.073986099999999944e+00 2.791615499999999805e+00 3.225403299999999973e+00 +2 2 6.336171700000000406e+00 3.493418300000000087e+00 3.776791800099999818e+00 diff --git a/tests/poscars/outcar.longit/OUTCAR b/tests/poscars/outcar.longit/OUTCAR new file mode 100644 index 000000000..76d831fc2 --- /dev/null +++ b/tests/poscars/outcar.longit/OUTCAR @@ -0,0 +1,7442 @@ + vasp.6.3.0 20Jan22 (build Oct 14 2024 11:24:38) complex + + executed on LinuxIFC date 2025.08.06 11:35:31 + running on 16 total cores + distrk: each k-point on 16 cores, 1 groups + distr: one band on NCORE= 4 cores, 4 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + ALGO = Fast + EDIFF = 5e-05 + ENCUT = 520 + IBRION = 2 + ICHARGE = 2 + ISART = 0 + ISIF = 3 + ISMEAR = 1 + LASPH = .TRUE. + KPAR = 1 + KSPACING = 0.5 + LCHARGE = .False. + LREAL = AUTO + LWAVE = .False. + NELM = 500 + NPAR = 4 + NSW = 0 + POTIM = 0.5 + PREC = Accurate + SIGMA = 0.05 + + POTCAR: PAW_PBE Cr_pv 02Aug2007 + POTCAR: PAW_PBE Mn_pv 02Aug2007 + POTCAR: PAW_PBE Fe_pv 02Aug2007 + POTCAR: PAW_PBE Co 02Aug2007 + POTCAR: PAW_PBE Ni_pv 06Sep2000 + POTCAR: PAW_PBE Cu_pv 06Sep2000 + POTCAR: PAW_PBE Zn 06Sep2000 + POTCAR: PAW_PBE Y_sv 25May2007 + POTCAR: PAW_PBE Zr_sv 04Jan2005 + POTCAR: PAW_PBE Nb_pv 08Apr2002 + POTCAR: PAW_PBE Mo_pv 04Feb2005 + POTCAR: PAW_PBE Rh_pv 25Jan2005 + POTCAR: PAW_PBE Pd 04Jan2005 + POTCAR: PAW_PBE W_pv 06Sep2000 + POTCAR: PAW_PBE Ir 06Sep2000 + POTCAR: PAW_PBE Pt 04Feb2005 + POTCAR: PAW_PBE Cr_pv 02Aug2007 + VRHFIN =Cr : p6d5s1 + LEXCH = PE + EATOM = 1647.9177 eV, 121.1185 Ry + + TITEL = PAW_PBE Cr_pv 02Aug2007 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.080 partial core radius + POMASS = 51.996; ZVAL = 12.000 mass and valenz + RCORE = 2.300 outmost cutoff radius + RWIGS = 2.500; RWIGS = 1.323 wigner-seitz radius (au A) + ENMAX = 265.681; ENMIN = 199.261 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 519.424 + DEXC = 0.000 + RMAX = 2.356 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.447 radius for radial grids + RDEPT = 1.882 core radius for aug-charge + + Atomic configuration + 8 entries + n l j E occ. + 1 0 0.50 -5880.4963 2.0000 + 2 0 0.50 -667.0865 2.0000 + 2 1 1.50 -560.6250 6.0000 + 3 0 0.50 -73.9860 2.0000 + 3 1 1.50 -45.4378 6.0000 + 3 2 2.50 -2.9137 5.0000 + 4 0 0.50 -4.0071 1.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 1 -45.4377911 23 2.000 + 1 1.3605826 23 2.000 + 2 -2.9136672 23 2.300 + 2 -4.2742498 23 2.300 + 0 -4.0071320 23 2.300 + 0 9.4498803 23 2.300 + 3 2.7211652 23 2.300 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Mn_pv 02Aug2007 + VRHFIN =Mn: 3p4s3d + LEXCH = PE + EATOM = 2025.2664 eV, 148.8529 Ry + + TITEL = PAW_PBE Mn_pv 02Aug2007 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.080 partial core radius + POMASS = 54.938; ZVAL = 13.000 mass and valenz + RCORE = 2.300 outmost cutoff radius + RWIGS = 2.500; RWIGS = 1.323 wigner-seitz radius (au A) + ENMAX = 269.864; ENMIN = 202.398 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 569.085 + DEXC = 0.000 + RMAX = 2.343 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.338 radius for radial grids + RDEPT = 1.798 core radius for aug-charge + + Atomic configuration + 8 entries + n l j E occ. + 1 0 0.50 -6424.8287 2.0000 + 2 0 0.50 -739.1154 2.0000 + 2 1 1.50 -625.3949 6.0000 + 3 0 0.50 -81.6100 2.0000 + 3 1 1.50 -50.4667 6.0000 + 3 2 2.50 -3.3745 6.0000 + 4 0 0.50 -4.1331 1.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 1 -50.4666628 23 2.000 + 1 -1.3605826 23 2.000 + 2 -3.3744729 23 2.300 + 2 -4.7350555 23 2.300 + 0 -4.1331431 23 2.300 + 0 7.6656591 23 2.300 + 3 9.5240782 23 2.300 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Fe_pv 02Aug2007 + VRHFIN =Fe: 3pd7s1 + LEXCH = PE + EATOM = 2457.4239 eV, 180.6156 Ry + + TITEL = PAW_PBE Fe_pv 02Aug2007 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.750 partial core radius + POMASS = 55.847; ZVAL = 14.000 mass and valenz + RCORE = 2.200 outmost cutoff radius + RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) + ENMAX = 293.238; ENMIN = 219.928 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 578.342 + DEXC = 0.000 + RMAX = 2.249 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.296 radius for radial grids + RDEPT = 1.766 core radius for aug-charge + + Atomic configuration + 8 entries + n l j E occ. + 1 0 0.50 -6993.8440 2.0000 + 2 0 0.50 -814.6047 2.0000 + 2 1 1.50 -693.3689 6.0000 + 3 0 0.50 -89.4732 2.0000 + 3 1 1.50 -55.6373 6.0000 + 3 2 2.50 -3.8151 7.0000 + 4 0 0.50 -4.2551 1.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 1 -55.6372668 23 2.000 + 1 -5.4423304 23 2.000 + 2 -3.8151096 23 2.200 + 2 -5.1756922 23 2.200 + 0 -4.2550951 23 2.200 + 0 27.2116520 23 2.200 + 3 -1.3605826 23 2.200 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Co 02Aug2007 + VRHFIN =Co: d8 s1 + LEXCH = PE + EATOM = 813.3670 eV, 59.7808 Ry + + TITEL = PAW_PBE Co 02Aug2007 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.000 partial core radius + POMASS = 58.933; ZVAL = 9.000 mass and valenz + RCORE = 2.300 outmost cutoff radius + RWIGS = 2.460; RWIGS = 1.302 wigner-seitz radius (au A) + ENMAX = 267.968; ENMIN = 200.976 eV + RCLOC = 1.203 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 477.818 + DEXC = 0.000 + RMAX = 2.360 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.393 radius for radial grids + RDEPT = 1.864 core radius for aug-charge + + Atomic configuration + 9 entries + n l j E occ. + 1 0 0.50 -7587.6674 2.0000 + 2 0 0.50 -893.6084 2.0000 + 2 1 1.50 -764.5805 6.0000 + 3 0 0.50 -97.5973 2.0000 + 3 1 1.50 -60.9648 6.0000 + 3 2 2.50 -4.2382 8.0000 + 4 0 0.50 -4.3746 1.0000 + 4 1 1.50 -4.0817 0.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 2 -4.2382362 23 2.300 + 2 -5.5988188 23 2.300 + 0 -4.3745797 23 2.300 + 0 5.7660125 23 2.300 + 1 -2.7211652 23 2.300 + 1 16.9860234 23 2.300 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Ni_pv 06Sep2000 + VRHFIN =Ni: + LEXCH = PE + EATOM = 3501.1230 eV, 257.3253 Ry + + TITEL = PAW_PBE Ni_pv 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.500 partial core radius + POMASS = 58.690; ZVAL = 16.000 mass and valenz + RCORE = 2.000 outmost cutoff radius + RWIGS = 2.000; RWIGS = 1.058 wigner-seitz radius (au A) + ENMAX = 367.986; ENMIN = 275.989 eV + RCLOC = 1.301 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 703.443 + DEXC = 0.000 + RMAX = 2.041 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.103 radius for radial grids + RDEPT = 1.618 core radius for aug-charge + + Atomic configuration + 8 entries + n l j E occ. + 1 0 0.50 -8206.4253 2.0000 + 2 0 0.50 -976.1748 2.0000 + 2 1 1.50 -839.0571 6.0000 + 3 0 0.50 -105.9991 2.0000 + 3 1 1.50 -66.4603 6.0000 + 3 2 2.50 -4.6458 9.0000 + 4 0 0.50 -4.4926 1.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 1 -66.4602962 23 1.700 + 1 -1.3605826 23 1.700 + 2 -4.6457867 23 2.000 + 2 -6.0063693 23 2.000 + 0 -4.4925576 23 1.900 + 0 16.3626226 23 1.900 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Cu_pv 06Sep2000 + VRHFIN =Cu: d10 p1 + LEXCH = PE + EATOM = 4120.1201 eV, 302.8203 Ry + + TITEL = PAW_PBE Cu_pv 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.500 partial core radius + POMASS = 63.546; ZVAL = 17.000 mass and valenz + RCORE = 2.000 outmost cutoff radius + RWIGS = 2.000; RWIGS = 1.058 wigner-seitz radius (au A) + ENMAX = 368.648; ENMIN = 276.486 eV + RCLOC = 1.304 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 758.233 + DEXC = 0.000 + RMAX = 2.046 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.025 radius for radial grids + RDEPT = 1.558 core radius for aug-charge + + Atomic configuration + 8 entries + n l j E occ. + 1 0 0.50 -8850.2467 2.0000 + 2 0 0.50 -1062.3498 2.0000 + 2 1 1.50 -916.8226 6.0000 + 3 0 0.50 -114.6929 2.0000 + 3 1 1.50 -72.1325 6.0000 + 3 2 2.50 -5.0394 10.0000 + 4 0 0.50 -4.6097 1.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 1 -72.1324777 23 1.700 + 1 -1.3605826 23 1.700 + 2 -5.0393776 23 2.000 + 2 -6.3999602 23 2.000 + 0 -4.6097062 23 1.800 + 0 14.1620818 23 1.800 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Zn 06Sep2000 + VRHFIN =Zn: d10 p2 + LEXCH = PE + EATOM = 1748.8345 eV, 128.5357 Ry + + TITEL = PAW_PBE Zn 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.000 partial core radius + POMASS = 65.390; ZVAL = 12.000 mass and valenz + RCORE = 2.300 outmost cutoff radius + RWIGS = 2.400; RWIGS = 1.270 wigner-seitz radius (au A) + ENMAX = 276.723; ENMIN = 207.542 eV + RCLOC = 1.828 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 575.892 + DEXC = 0.000 + RMAX = 2.347 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.324 radius for radial grids + RDEPT = 1.788 core radius for aug-charge + + Atomic configuration + 9 entries + n l j E occ. + 1 0 0.50 -9524.6913 2.0000 + 2 0 0.50 -1158.1882 2.0000 + 2 1 1.50 -1003.8506 6.0000 + 3 0 0.50 -129.2194 2.0000 + 3 1 1.50 -83.3890 6.0000 + 3 2 2.50 -10.1410 10.0000 + 4 0 0.50 -5.9785 2.0000 + 4 1 0.50 -4.0817 0.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 2 -10.1410010 23 2.300 + 2 -11.5015836 23 2.300 + 0 -5.9785163 23 2.300 + 0 1.1858015 23 2.300 + 1 -2.7211652 23 2.300 + 1 13.2444212 23 2.300 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Y_sv 25May2007 + VRHFIN =Y: 4s4p5s4d + LEXCH = PE + EATOM = 1046.9140 eV, 76.9460 Ry + + TITEL = PAW_PBE Y_sv 25May2007 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.200 partial core radius + POMASS = 88.906; ZVAL = 11.000 mass and valenz + RCORE = 2.800 outmost cutoff radius + RWIGS = 3.430; RWIGS = 1.815 wigner-seitz radius (au A) + ENMAX = 202.626; ENMIN = 151.970 eV + RCLOC = 2.212 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 470.889 + DEXC = 0.000 + RMAX = 2.863 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.926 radius for radial grids + RDEPT = 2.280 core radius for aug-charge + + Atomic configuration + 11 entries + n l j E occ. + 1 0 0.50 -16863.0720 2.0000 + 2 0 0.50 -2309.2881 2.0000 + 2 1 1.50 -2055.5536 6.0000 + 3 0 0.50 -367.1837 2.0000 + 3 1 1.50 -284.8912 6.0000 + 3 2 2.50 -149.4324 10.0000 + 4 0 0.50 -46.3345 2.0000 + 5 0 0.50 -3.6387 1.0000 + 4 1 1.50 -26.3769 6.0000 + 4 2 2.50 -1.6291 2.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -46.3344714 23 2.600 + 0 -3.6387002 23 2.700 + 1 -26.3769044 23 2.600 + 1 -27.7374870 23 2.600 + 2 -1.6291019 23 2.600 + 2 0.1354037 23 2.600 + 3 -1.3605826 23 2.800 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 3 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 7 + number of lm-projection operators is LMMAX = 25 + + POTCAR: PAW_PBE Zr_sv 04Jan2005 + VRHFIN =Zr: 4s4p5s4d + LEXCH = PE + EATOM = 1284.2219 eV, 94.3876 Ry + + TITEL = PAW_PBE Zr_sv 04Jan2005 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.200 partial core radius + POMASS = 91.224; ZVAL = 12.000 mass and valenz + RCORE = 2.500 outmost cutoff radius + RWIGS = 3.070; RWIGS = 1.625 wigner-seitz radius (au A) + ENMAX = 229.898; ENMIN = 172.424 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 461.257 + DEXC = 0.000 + RMAX = 2.561 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.597 radius for radial grids + RDEPT = 2.007 core radius for aug-charge + + Atomic configuration + 11 entries + n l j E occ. + 1 0 0.50 -17820.0161 2.0000 + 2 0 0.50 -2467.0882 2.0000 + 2 1 1.50 -2199.6095 6.0000 + 3 0 0.50 -402.4863 2.0000 + 3 1 1.50 -315.3675 6.0000 + 3 2 2.50 -172.4472 10.0000 + 4 0 0.50 -52.4146 2.0000 + 5 0 0.50 -3.8421 1.0000 + 4 1 1.50 -30.5054 6.0000 + 4 2 2.50 -2.3341 3.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -52.4145962 23 2.200 + 0 -3.8421270 23 2.500 + 1 -30.5053914 23 2.200 + 1 20.4087390 23 2.200 + 2 -2.3340816 23 2.500 + 2 -0.6120942 23 2.500 + 3 -4.0817478 23 2.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Nb_pv 08Apr2002 + VRHFIN =Nb: 4p5s4d + LEXCH = PE + EATOM = 1043.3917 eV, 76.6871 Ry + + TITEL = PAW_PBE Nb_pv 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.200 partial core radius + POMASS = 92.000; ZVAL = 11.000 mass and valenz + RCORE = 2.750 outmost cutoff radius + RWIGS = 2.840; RWIGS = 1.503 wigner-seitz radius (au A) + ENMAX = 208.608; ENMIN = 156.456 eV + RCLOC = 2.201 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 355.067 + DEXC = 0.000 + RMAX = 2.804 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.776 radius for radial grids + RDEPT = 2.198 core radius for aug-charge + + Atomic configuration + 11 entries + n l j E occ. + 1 0 0.50 -18805.2456 2.0000 + 2 0 0.50 -2630.2869 2.0000 + 2 1 1.50 -2348.4045 6.0000 + 3 0 0.50 -438.8756 2.0000 + 3 1 1.50 -346.7587 6.0000 + 3 2 2.50 -196.2559 10.0000 + 4 0 0.50 -58.3859 2.0000 + 4 1 1.50 -34.5141 6.0000 + 4 2 2.50 -3.0408 4.0000 + 5 0 0.50 -3.9816 1.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 1 -34.5140617 23 2.600 + 1 -1.3605826 23 2.600 + 2 -3.0407924 23 2.600 + 2 -1.4463597 23 2.600 + 0 -3.9816219 23 2.750 + 0 20.4087390 23 2.750 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Mo_pv 04Feb2005 + VRHFIN =Mo: 4p5s4d + LEXCH = PE + EATOM = 1284.3008 eV, 94.3934 Ry + + TITEL = PAW_PBE Mo_pv 04Feb2005 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.200 partial core radius + POMASS = 95.940; ZVAL = 12.000 mass and valenz + RCORE = 2.700 outmost cutoff radius + RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) + ENMAX = 224.584; ENMIN = 168.438 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 392.427 + DEXC = 0.000 + RMAX = 2.754 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.815 radius for radial grids + RDEPT = 2.166 core radius for aug-charge + + Atomic configuration + 11 entries + n l j E occ. + 1 0 0.50 -19819.0341 2.0000 + 2 0 0.50 -2799.0127 2.0000 + 2 1 1.50 -2502.0276 6.0000 + 3 0 0.50 -476.4449 2.0000 + 3 1 1.50 -379.1496 6.0000 + 3 2 2.50 -220.9367 10.0000 + 4 0 0.50 -64.3378 2.0000 + 4 1 1.50 -38.4773 6.0000 + 4 2 2.50 -3.7535 5.0000 + 5 0 0.50 -4.0862 1.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 1 -38.4772993 23 2.500 + 1 -2.7211652 23 2.500 + 2 -3.7534941 23 2.500 + 2 -5.1140767 23 2.500 + 0 -4.0861640 23 2.700 + 0 27.2116520 23 2.700 + 3 -4.0817478 23 2.600 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Rh_pv 25Jan2005 + VRHFIN =Rh: 4p5s4d + LEXCH = PE + EATOM = 2226.4782 eV, 163.6415 Ry + + TITEL = PAW_PBE Rh_pv 25Jan2005 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.000 partial core radius + POMASS = 102.906; ZVAL = 15.000 mass and valenz + RCORE = 2.400 outmost cutoff radius + RWIGS = 2.650; RWIGS = 1.402 wigner-seitz radius (au A) + ENMAX = 247.408; ENMIN = 185.556 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 425.654 + DEXC = 0.000 + RMAX = 2.461 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.536 radius for radial grids + RDEPT = 1.975 core radius for aug-charge + + Atomic configuration + 11 entries + n l j E occ. + 1 0 0.50 -23034.1986 2.0000 + 2 0 0.50 -3339.2387 2.0000 + 2 1 1.50 -2992.3290 6.0000 + 3 0 0.50 -596.7250 2.0000 + 3 1 1.50 -482.7183 6.0000 + 3 2 2.50 -300.5356 10.0000 + 4 0 0.50 -82.4809 2.0000 + 4 1 0.50 -50.4082 6.0000 + 4 2 2.50 -5.9408 8.0000 + 5 0 0.50 -4.2999 1.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 1 -50.4082326 23 2.100 + 1 4.0817478 23 2.100 + 2 -5.9408148 23 2.400 + 2 -7.3013974 23 2.400 + 0 -4.2998579 23 2.400 + 0 13.6058260 23 2.400 + 3 -4.0817478 23 2.400 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Pd 04Jan2005 + VRHFIN =Pd : s1 d9 + LEXCH = PE + EATOM = 809.7530 eV, 59.5152 Ry + + TITEL = PAW_PBE Pd 04Jan2005 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.000 partial core radius + POMASS = 106.420; ZVAL = 10.000 mass and valenz + RCORE = 2.600 outmost cutoff radius + RWIGS = 2.710; RWIGS = 1.434 wigner-seitz radius (au A) + ENMAX = 250.925; ENMIN = 188.194 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 416.230 + DEXC = 0.000 + RMAX = 2.653 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.734 radius for radial grids + RDEPT = 2.103 core radius for aug-charge + + Atomic configuration + 12 entries + n l j E occ. + 1 0 0.50 -24164.6631 2.0000 + 2 0 0.50 -3530.9218 2.0000 + 2 1 1.50 -3165.6822 6.0000 + 3 0 0.50 -639.4577 2.0000 + 3 1 1.50 -519.4532 6.0000 + 3 2 2.50 -328.9757 10.0000 + 4 0 0.50 -88.7014 2.0000 + 4 1 1.50 -54.4540 6.0000 + 4 2 2.50 -6.6878 9.0000 + 5 0 0.50 -4.3543 1.0000 + 5 1 0.50 -1.3606 0.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 2 -6.6878251 23 2.400 + 2 -8.0484077 23 2.400 + 0 -4.3542939 23 2.400 + 0 4.3406793 23 2.400 + 1 -4.0817478 23 2.600 + 1 15.8380318 23 2.600 + 3 -4.0817478 23 2.400 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE W_pv 06Sep2000 + VRHFIN =W : 5p6s5d + LEXCH = PE + EATOM = 1260.0376 eV, 92.6101 Ry + + TITEL = PAW_PBE W_pv 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.330 partial core radius + POMASS = 183.850; ZVAL = 12.000 mass and valenz + RCORE = 2.500 outmost cutoff radius + RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) + ENMAX = 223.065; ENMIN = 167.299 eV + RCLOC = 2.147 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 373.438 + DEXC = -.018 + RMAX = 3.087 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.539 radius for radial grids + QCUT = -4.049; QGAM = 8.098 optimization parameters + + Description + l E TYP RCUT TYP RCUT + 1 .000 23 2.500 + 1 -.200 23 2.500 + 2 .000 23 2.500 + 2 .000 23 2.500 + 0 .000 23 2.500 + 0 .000 23 2.500 + 3 .000 7 .000 + local pseudopotential read in + partial core-charges read in + atomic valenz-charges read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Ir 06Sep2000 + VRHFIN =Ir: s1d8 + LEXCH = PE + EATOM = 560.1833 eV, 41.1723 Ry + + TITEL = PAW_PBE Ir 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.250 partial core radius + POMASS = 192.220; ZVAL = 9.000 mass and valenz + RCORE = 2.600 outmost cutoff radius + RWIGS = 2.690; RWIGS = 1.423 wigner-seitz radius (au A) + ENMAX = 210.864; ENMIN = 158.148 eV + RCLOC = 1.857 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 318.962 + DEXC = 0.000 + RMAX = 2.667 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.748 radius for radial grids + RDEPT = 2.300 core radius for aug-charge + + Atomic configuration + 16 entries + n l j E occ. + 1 0 0.50 -76100.0449 2.0000 + 2 0 0.50 -13308.1683 2.0000 + 2 1 1.50 -11558.0021 6.0000 + 3 0 0.50 -3110.7274 2.0000 + 3 1 1.50 -2599.2109 6.0000 + 3 2 2.50 -2037.1515 10.0000 + 4 0 0.50 -661.6001 2.0000 + 4 1 1.50 -493.8981 6.0000 + 4 2 2.50 -288.1909 10.0000 + 4 3 3.50 -59.5718 14.0000 + 5 0 0.50 -95.3879 2.0000 + 5 1 1.50 -52.2747 6.0000 + 5 2 2.50 -5.4180 8.0000 + 6 0 0.50 -5.5479 1.0000 + 6 1 1.50 -6.8029 0.0000 + 5 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 2 -5.4179967 23 2.600 + 2 -6.7785793 23 2.600 + 0 -5.5478636 23 2.600 + 0 2.2542272 23 2.600 + 1 -2.7211652 23 2.600 + 1 20.4087390 23 2.600 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Pt 04Feb2005 + VRHFIN =Pt: s1d9 + LEXCH = PE + EATOM = 729.1176 eV, 53.5886 Ry + + TITEL = PAW_PBE Pt 04Feb2005 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.330 partial core radius + POMASS = 195.080; ZVAL = 10.000 mass and valenz + RCORE = 2.600 outmost cutoff radius + RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) + ENMAX = 230.283; ENMIN = 172.712 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 358.966 + DEXC = 0.000 + RMAX = 2.658 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.761 radius for radial grids + RDEPT = 2.203 core radius for aug-charge + + Atomic configuration + 16 entries + n l j E occ. + 1 0 0.50 -78401.1885 2.0000 + 2 0 0.50 -13770.7750 2.0000 + 2 1 1.50 -11931.0468 6.0000 + 3 0 0.50 -3234.7234 2.0000 + 3 1 1.50 -2699.2216 6.0000 + 3 2 2.50 -2119.5714 10.0000 + 4 0 0.50 -695.1528 2.0000 + 4 1 1.50 -519.6034 6.0000 + 4 2 2.50 -306.6786 10.0000 + 4 3 3.50 -70.1041 14.0000 + 5 0 0.50 -101.7747 2.0000 + 5 1 1.50 -55.9873 6.0000 + 5 2 2.50 -6.1423 9.0000 + 6 0 0.50 -5.6573 1.0000 + 6 1 1.50 -6.8029 0.0000 + 5 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 2 -6.1423404 23 2.500 + 2 -7.5029230 23 2.500 + 0 -5.6573207 23 2.500 + 0 0.7416693 23 2.500 + 1 -2.7211652 23 2.600 + 1 20.4087390 23 2.600 + 3 -1.3605826 23 2.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 16.25 + optimisation between [QCUT,QGAM] = [ 11.54, 23.24] = [ 37.28,151.24] Ry + Optimized for a Real-space Cutoff 1.32 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 1 9 11.539 3.262 0.69E-04 0.25E-03 0.10E-06 + 1 9 11.539 5.741 0.20E-03 0.59E-03 0.25E-06 + 2 8 11.539 60.438 0.24E-03 0.41E-03 0.22E-06 + 2 8 11.539 55.380 0.24E-03 0.42E-03 0.23E-06 + 0 9 11.539 80.273 0.11E-03 0.13E-03 0.76E-07 + 0 9 11.539 36.654 0.95E-04 0.12E-03 0.68E-07 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 16.25 + optimisation between [QCUT,QGAM] = [ 11.54, 23.24] = [ 37.28,151.24] Ry + Optimized for a Real-space Cutoff 1.45 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 1 10 11.539 3.658 0.56E-04 0.12E-03 0.13E-06 + 1 10 11.539 5.612 0.11E-03 0.23E-03 0.24E-06 + 2 9 11.539 55.373 0.45E-04 0.92E-04 0.22E-06 + 2 9 11.539 50.863 0.47E-04 0.95E-04 0.22E-06 + 0 10 11.539 79.536 0.46E-04 0.27E-04 0.11E-06 + 0 10 11.539 38.668 0.38E-04 0.25E-04 0.10E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 17.01 + optimisation between [QCUT,QGAM] = [ 11.57, 23.30] = [ 37.45,152.03] Ry + Optimized for a Real-space Cutoff 1.45 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 1 10 11.565 4.267 0.91E-04 0.15E-03 0.13E-06 + 1 10 11.565 5.750 0.14E-03 0.22E-03 0.20E-06 + 2 9 11.565 53.656 0.13E-03 0.57E-04 0.16E-06 + 2 9 11.565 49.521 0.13E-03 0.59E-04 0.16E-06 + 0 10 11.565 31.246 0.61E-04 0.74E-05 0.89E-07 + 0 10 11.565 12.201 0.44E-04 0.68E-05 0.74E-07 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 16.25 + optimisation between [QCUT,QGAM] = [ 11.54, 23.24] = [ 37.28,151.24] Ry + Optimized for a Real-space Cutoff 1.45 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 2 9 11.539 65.824 0.19E-03 0.47E-04 0.16E-06 + 2 9 11.539 61.429 0.20E-03 0.48E-04 0.16E-06 + 0 10 11.539 56.174 0.76E-04 0.45E-04 0.23E-06 + 0 10 11.539 31.263 0.69E-04 0.41E-04 0.21E-06 + 1 10 11.539 19.828 0.78E-04 0.14E-03 0.70E-07 + 1 10 11.539 15.139 0.65E-04 0.12E-03 0.64E-07 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 18.90 + optimisation between [QCUT,QGAM] = [ 11.53, 23.24] = [ 37.21,151.29] Ry + Optimized for a Real-space Cutoff 1.36 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 1 9 11.527 2.836 0.16E-04 0.30E-04 0.95E-07 + 1 9 11.527 4.023 0.73E-04 0.81E-04 0.21E-06 + 2 9 11.527 73.368 0.15E-03 0.29E-03 0.28E-06 + 2 9 11.527 69.010 0.15E-03 0.29E-03 0.29E-06 + 0 9 11.527 54.797 0.43E-04 0.28E-04 0.85E-07 + 0 9 11.527 24.266 0.33E-04 0.24E-04 0.75E-07 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 18.90 + optimisation between [QCUT,QGAM] = [ 11.53, 23.24] = [ 37.21,151.29] Ry + Optimized for a Real-space Cutoff 1.36 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 1 9 11.527 3.172 0.21E-04 0.38E-04 0.11E-06 + 1 9 11.527 4.083 0.67E-04 0.79E-04 0.20E-06 + 2 9 11.527 65.342 0.13E-03 0.28E-03 0.26E-06 + 2 9 11.527 61.381 0.13E-03 0.29E-03 0.26E-06 + 0 9 11.527 65.742 0.32E-04 0.21E-04 0.72E-07 + 0 9 11.527 30.431 0.28E-04 0.19E-04 0.65E-07 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 16.25 + optimisation between [QCUT,QGAM] = [ 11.54, 23.24] = [ 37.28,151.24] Ry + Optimized for a Real-space Cutoff 1.49 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 2 9 11.539 46.356 0.17E-03 0.92E-04 0.19E-06 + 2 9 11.539 41.843 0.18E-03 0.96E-04 0.20E-06 + 0 10 11.539 48.958 0.57E-04 0.27E-04 0.28E-06 + 0 10 11.539 32.776 0.51E-04 0.25E-04 0.27E-06 + 1 10 11.539 17.787 0.55E-04 0.96E-04 0.11E-06 + 1 10 11.539 14.435 0.48E-04 0.86E-04 0.10E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 13.42 + optimisation between [QCUT,QGAM] = [ 11.67, 23.35] = [ 38.16,152.62] Ry + Optimized for a Real-space Cutoff 1.68 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 12 11.673 14.902 0.22E-04 0.24E-05 0.52E-07 + 0 12 11.673 9.294 0.34E-04 0.58E-05 0.89E-07 + 1 11 11.673 69.520 0.10E-04 0.47E-04 0.49E-06 + 1 11 11.673 72.085 0.10E-04 0.48E-04 0.50E-06 + 2 11 11.673 62.934 0.94E-04 0.14E-04 0.82E-06 + 2 11 11.673 49.749 0.91E-04 0.13E-04 0.79E-06 + 3 10 11.673 8.311 0.92E-04 0.21E-04 0.59E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 15.12 + optimisation between [QCUT,QGAM] = [ 11.64, 23.28] = [ 37.95,151.78] Ry + Optimized for a Real-space Cutoff 1.58 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 11 11.641 12.107 0.25E-04 0.86E-05 0.10E-06 + 0 11 11.641 9.948 0.34E-04 0.18E-04 0.23E-06 + 1 11 11.641 3.563 0.17E-04 0.12E-04 0.38E-07 + 1 11 11.641 4.524 0.18E-03 0.80E-04 0.37E-06 + 2 10 11.641 87.261 0.40E-04 0.20E-04 0.23E-06 + 2 10 11.641 70.950 0.40E-04 0.20E-04 0.23E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 13.61 + optimisation between [QCUT,QGAM] = [ 11.57, 23.27] = [ 37.45,151.59] Ry + Optimized for a Real-space Cutoff 1.63 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 1 11 11.565 4.545 0.12E-04 0.18E-04 0.64E-07 + 1 11 11.565 6.014 0.42E-04 0.48E-04 0.13E-06 + 2 10 11.565 266.542 0.24E-03 0.87E-04 0.13E-05 + 2 10 11.565 232.726 0.24E-03 0.87E-04 0.13E-05 + 0 11 11.565 38.050 0.76E-04 0.32E-05 0.94E-06 + 0 11 11.565 16.565 0.58E-04 0.25E-05 0.73E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 13.98 + optimisation between [QCUT,QGAM] = [ 11.61, 23.35] = [ 37.72,152.72] Ry + Optimized for a Real-space Cutoff 1.68 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 1 11 11.607 4.274 0.94E-05 0.70E-04 0.79E-06 + 1 11 11.607 7.035 0.16E-04 0.12E-03 0.14E-05 + 2 11 11.607 64.474 0.17E-03 0.12E-03 0.48E-06 + 2 11 11.607 61.199 0.17E-03 0.12E-03 0.48E-06 + 0 12 11.607 31.789 0.39E-04 0.85E-05 0.14E-06 + 0 12 11.607 13.589 0.21E-04 0.62E-05 0.11E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 15.68 + optimisation between [QCUT,QGAM] = [ 11.61, 23.21] = [ 37.72,150.90] Ry + Optimized for a Real-space Cutoff 1.45 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 1 10 11.607 3.143 0.27E-04 0.48E-04 0.10E-06 + 1 10 11.607 5.034 0.71E-04 0.17E-03 0.32E-06 + 2 9 11.607 64.180 0.22E-03 0.59E-04 0.28E-06 + 2 9 11.607 61.342 0.22E-03 0.61E-04 0.29E-06 + 0 10 11.607 55.593 0.52E-04 0.32E-04 0.17E-06 + 0 10 11.607 26.178 0.47E-04 0.29E-04 0.15E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 14.36 + optimisation between [QCUT,QGAM] = [ 11.63, 23.27] = [ 37.90,151.59] Ry + Optimized for a Real-space Cutoff 1.49 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 2 9 11.633 59.108 0.81E-04 0.17E-04 0.26E-06 + 2 9 11.633 58.101 0.82E-04 0.18E-04 0.27E-06 + 0 10 11.633 102.235 0.26E-04 0.16E-04 0.21E-06 + 0 10 11.633 58.388 0.23E-04 0.15E-04 0.20E-06 + 1 10 11.633 22.191 0.10E-03 0.20E-03 0.14E-06 + 1 10 11.633 15.590 0.86E-04 0.17E-03 0.12E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 15.12 + optimisation between [QCUT,QGAM] = [ 11.64, 23.28] = [ 37.95,151.78] Ry + Optimized for a Real-space Cutoff 1.53 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 1 10 11.641 4.922 0.54E-05 0.52E-05 0.20E-07 + 1 10 11.641 5.461 0.12E-03 0.37E-04 0.26E-06 + 2 10 11.641 3.602 0.67E-05 0.12E-04 0.70E-07 + 2 10 11.641 60.440 0.23E-03 0.71E-03 0.14E-05 + 0 11 11.641 21.769 0.17E-04 0.95E-05 0.34E-07 + 0 11 11.641 71.369 0.37E-04 0.91E-04 0.47E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 14.36 + optimisation between [QCUT,QGAM] = [ 11.63, 23.27] = [ 37.90,151.59] Ry + Optimized for a Real-space Cutoff 1.63 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 2 10 11.633 134.116 0.23E-03 0.25E-04 0.92E-06 + 2 10 11.633 130.192 0.23E-03 0.25E-04 0.92E-06 + 0 11 11.633 60.310 0.44E-04 0.29E-04 0.76E-06 + 0 11 11.633 39.218 0.38E-04 0.27E-04 0.71E-06 + 1 11 11.633 18.439 0.37E-04 0.62E-04 0.19E-06 + 1 11 11.633 12.760 0.29E-04 0.50E-04 0.16E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 14.36 + optimisation between [QCUT,QGAM] = [ 11.63, 23.27] = [ 37.90,151.59] Ry + Optimized for a Real-space Cutoff 1.49 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 2 9 11.633 66.195 0.24E-03 0.97E-04 0.19E-06 + 2 9 11.633 64.643 0.25E-03 0.98E-04 0.20E-06 + 0 10 11.633 95.520 0.71E-04 0.29E-04 0.12E-06 + 0 10 11.633 63.403 0.69E-04 0.28E-04 0.12E-06 + 1 10 11.633 19.961 0.61E-04 0.16E-03 0.11E-06 + 1 10 11.633 13.289 0.50E-04 0.13E-03 0.90E-07 + PAW_PBE Cr_pv 02Aug2007 : + energy of atom 1 EATOM=-1647.9177 + kinetic energy error for atom= 0.0057 (will be added to EATOM!!) + PAW_PBE Mn_pv 02Aug2007 : + energy of atom 2 EATOM=-2025.2664 + kinetic energy error for atom= 0.0058 (will be added to EATOM!!) + PAW_PBE Fe_pv 02Aug2007 : + energy of atom 3 EATOM=-2457.4239 + kinetic energy error for atom= 0.0062 (will be added to EATOM!!) + PAW_PBE Co 02Aug2007 : + energy of atom 4 EATOM= -813.3670 + kinetic energy error for atom= 0.0028 (will be added to EATOM!!) + PAW_PBE Ni_pv 06Sep2000 : + energy of atom 5 EATOM=-3501.1230 + kinetic energy error for atom= 0.0575 (will be added to EATOM!!) + PAW_PBE Cu_pv 06Sep2000 : + energy of atom 6 EATOM=-4120.1201 + kinetic energy error for atom= 0.0541 (will be added to EATOM!!) + PAW_PBE Zn 06Sep2000 : + energy of atom 7 EATOM=-1748.8345 + kinetic energy error for atom= 0.0029 (will be added to EATOM!!) + PAW_PBE Y_sv 25May2007 : + energy of atom 8 EATOM=-1046.9140 + kinetic energy error for atom= 0.0008 (will be added to EATOM!!) + PAW_PBE Zr_sv 04Jan2005 : + energy of atom 9 EATOM=-1284.2219 + kinetic energy error for atom= 0.0043 (will be added to EATOM!!) + PAW_PBE Nb_pv 08Apr2002 : + energy of atom 10 EATOM=-1043.3917 + kinetic energy error for atom= 0.0011 (will be added to EATOM!!) + PAW_PBE Mo_pv 04Feb2005 : + energy of atom 11 EATOM=-1284.3008 + kinetic energy error for atom= 0.0019 (will be added to EATOM!!) + PAW_PBE Rh_pv 25Jan2005 : + energy of atom 12 EATOM=-2226.4782 + kinetic energy error for atom= 0.0084 (will be added to EATOM!!) + PAW_PBE Pd 04Jan2005 : + energy of atom 13 EATOM= -809.7530 + kinetic energy error for atom= 0.0045 (will be added to EATOM!!) + PAW_PBE W_pv 06Sep2000 : + energy of atom 14 EATOM=-1260.0376 + kinetic energy error for atom= 0.0019 (will be added to EATOM!!) + PAW_PBE Ir 06Sep2000 : + energy of atom 15 EATOM= -560.1833 + kinetic energy error for atom= 0.0013 (will be added to EATOM!!) + PAW_PBE Pt 04Feb2005 : + energy of atom 16 EATOM= -729.1176 + kinetic energy error for atom= 0.0032 (will be added to EATOM!!) + + + POSCAR: Cr3 Mn5 Fe3 Co1 Ni4 Cu4 Zn2 Y5 Zr4 Nb5 M + positions in cartesian coordinates + No initial velocities read in + exchange correlation table for LEXCH = 8 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.499 0.248 0.506- 6 2.78 45 2.79 10 2.81 16 2.83 23 2.85 46 2.86 36 2.86 28 2.88 + 40 2.91 41 2.92 8 2.93 3 2.93 + 2 0.744 0.770 0.333- 41 2.63 47 2.63 28 2.64 33 2.66 32 2.80 8 2.82 26 2.84 15 2.85 + 20 2.85 5 2.90 3 2.95 + 3 0.510 0.487 0.323- 26 2.61 36 2.68 5 2.73 40 2.76 42 2.80 21 2.81 8 2.82 34 2.90 + 23 2.93 1 2.93 2 2.95 32 2.97 + 4 0.496 0.257 0.836- 29 2.78 9 2.78 16 2.84 45 2.84 11 2.87 48 2.88 6 2.89 38 2.90 + 37 2.92 30 2.92 + 5 0.483 0.735 0.169- 7 2.66 34 2.66 11 2.68 3 2.73 21 2.75 27 2.76 26 2.78 41 2.88 + 2 2.90 47 2.98 + 6 0.246 0.255 0.664- 25 2.77 18 2.77 30 2.77 1 2.78 48 2.79 45 2.79 16 2.83 23 2.86 + 46 2.88 4 2.89 43 2.92 31 2.96 + 7 0.266 0.748 0.002- 5 2.66 9 2.70 35 2.72 11 2.73 27 2.81 39 2.86 44 2.90 21 2.92 + 30 2.93 48 2.98 + 8 0.745 0.517 0.495- 32 2.64 20 2.77 36 2.79 3 2.82 2 2.82 43 2.83 10 2.86 24 2.90 + 25 2.90 1 2.93 + 9 0.496 0.993 0.986- 7 2.70 35 2.75 4 2.78 48 2.82 37 2.82 22 2.84 27 2.88 42 2.88 + 29 2.90 47 3.04 + 10 0.769 0.254 0.654- 25 2.60 43 2.69 1 2.81 8 2.86 28 2.86 38 3.01 45 3.03 31 3.04 + + 11 0.506 0.507 0.006- 5 2.68 7 2.73 35 2.76 26 2.78 38 2.85 29 2.87 4 2.87 22 2.89 + 42 2.90 21 2.91 37 3.05 30 3.14 + 12 0.257 0.764 0.674- 48 2.62 45 2.67 35 2.74 46 2.79 44 2.80 18 2.80 30 2.80 32 2.88 + 43 2.99 23 2.99 + 13 0.992 0.514 0.993- 38 2.64 31 2.67 44 2.68 22 2.70 30 2.76 29 2.88 26 2.94 + 14 0.994 0.249 0.162- 37 2.71 21 2.78 29 2.83 47 2.85 36 2.89 40 2.89 26 2.90 39 2.91 + 33 2.93 27 2.94 + 15 0.985 0.739 0.161- 26 2.67 22 2.75 47 2.81 39 2.84 2 2.85 33 2.94 34 3.02 27 3.02 + + 16 0.495 0.504 0.667- 35 2.75 32 2.76 6 2.83 1 2.83 23 2.83 4 2.84 30 2.88 24 2.94 + 38 2.95 + 17 0.018 0.515 0.334- 21 2.67 34 2.71 23 2.72 40 2.86 25 2.88 26 2.93 36 2.96 + 18 0.007 0.006 0.659- 46 2.73 48 2.75 6 2.77 25 2.77 12 2.80 24 2.83 28 2.86 44 2.97 + 31 3.09 + 19 0.747 0.005 0.833- 22 2.72 29 2.74 24 2.76 39 2.84 45 2.86 44 2.93 31 2.93 35 2.96 + + 20 1.000 0.749 0.497- 8 2.77 33 2.77 28 2.80 43 2.81 46 2.82 23 2.83 2 2.85 24 2.88 + 34 2.89 + 21 0.243 0.491 0.172- 40 2.66 17 2.67 5 2.75 14 2.78 3 2.81 34 2.83 37 2.85 11 2.91 + 7 2.92 42 3.00 + 22 0.761 0.759 0.988- 39 2.68 13 2.70 44 2.70 38 2.71 19 2.72 15 2.75 35 2.83 9 2.84 + 11 2.89 47 2.94 26 3.00 + 23 0.255 0.505 0.495- 17 2.72 32 2.77 34 2.78 16 2.83 20 2.83 25 2.83 1 2.85 6 2.86 + 40 2.88 3 2.93 43 2.98 12 2.99 30 3.98 + 24 0.751 0.766 0.669- 28 2.75 19 2.76 43 2.80 32 2.83 18 2.83 45 2.86 44 2.86 35 2.88 + 20 2.88 8 2.90 38 2.93 16 2.94 + 25 1.000 0.261 0.503- 10 2.60 6 2.77 18 2.77 43 2.79 36 2.80 23 2.83 17 2.88 8 2.90 + 33 2.94 46 2.94 28 2.98 40 2.98 + 26 0.745 0.509 0.174- 3 2.61 15 2.67 5 2.78 11 2.78 36 2.84 2 2.84 14 2.90 42 2.90 + 17 2.93 13 2.94 22 3.00 29 3.03 47 3.90 + 27 0.260 0.996 0.166- 37 2.68 5 2.76 42 2.79 7 2.81 40 2.82 34 2.82 41 2.82 9 2.88 + 39 2.91 14 2.94 33 3.00 15 3.02 47 3.92 + 28 0.748 0.990 0.496- 2 2.64 33 2.73 24 2.75 41 2.76 32 2.79 20 2.80 10 2.86 18 2.86 + 36 2.87 1 2.88 45 2.98 25 2.98 + 29 0.751 0.249 0.992- 31 2.67 19 2.74 38 2.77 4 2.78 42 2.81 14 2.83 11 2.87 13 2.88 + 9 2.90 39 2.91 47 3.00 26 3.03 + 30 0.226 0.500 0.825- 31 2.63 44 2.66 43 2.72 13 2.76 6 2.77 12 2.80 35 2.87 16 2.88 + 4 2.92 7 2.93 37 3.09 11 3.14 23 3.98 + 31 0.006 0.260 0.851- 30 2.63 29 2.67 13 2.67 37 2.70 39 2.78 38 2.82 48 2.84 19 2.93 + 6 2.96 43 3.00 10 3.04 18 3.09 + 32 0.505 0.742 0.502- 8 2.64 16 2.76 23 2.77 28 2.79 2 2.80 24 2.83 34 2.84 46 2.88 + 12 2.88 41 2.93 45 2.94 3 2.97 + 33 0.988 0.994 0.336- 2 2.66 28 2.73 47 2.74 20 2.77 36 2.84 46 2.89 14 2.93 25 2.94 + 15 2.94 34 2.95 27 3.00 40 3.01 + 34 0.261 0.748 0.332- 5 2.66 17 2.71 23 2.78 27 2.82 46 2.83 21 2.83 32 2.84 41 2.85 + 20 2.89 3 2.90 33 2.95 15 3.02 + 35 0.495 0.735 0.835- 7 2.72 12 2.74 16 2.75 9 2.75 11 2.76 38 2.80 22 2.83 30 2.87 + 24 2.88 45 2.93 48 2.94 19 2.96 + 36 0.753 0.259 0.339- 3 2.68 8 2.79 25 2.80 26 2.84 33 2.84 41 2.85 1 2.86 42 2.87 + 28 2.87 14 2.89 47 2.91 17 2.96 + 37 0.242 0.234 0.010- 27 2.68 31 2.70 14 2.71 39 2.75 9 2.82 21 2.85 42 2.86 4 2.92 + 48 2.93 11 3.05 30 3.09 + 38 0.757 0.506 0.839- 13 2.64 22 2.71 29 2.77 43 2.78 44 2.79 35 2.80 31 2.82 11 2.85 + 4 2.90 24 2.93 16 2.95 10 3.01 + 39 0.004 0.988 0.995- 22 2.68 44 2.73 37 2.75 31 2.78 15 2.84 19 2.84 48 2.84 7 2.86 + 14 2.91 29 2.91 27 2.91 47 2.99 + 40 0.258 0.253 0.326- 21 2.66 3 2.76 27 2.82 42 2.84 17 2.86 23 2.88 41 2.88 14 2.89 + 1 2.91 46 2.96 25 2.98 33 3.01 + 41 0.512 0.999 0.329- 2 2.63 47 2.66 42 2.75 28 2.76 27 2.82 36 2.85 34 2.85 40 2.88 + 5 2.88 1 2.92 32 2.93 46 2.94 + 42 0.513 0.233 0.163- 47 2.69 41 2.75 27 2.79 3 2.80 29 2.81 40 2.84 37 2.86 36 2.87 + 9 2.88 26 2.90 11 2.90 21 3.00 + 43 0.986 0.508 0.666- 10 2.69 30 2.72 38 2.78 25 2.79 24 2.80 44 2.80 20 2.81 8 2.83 + 6 2.92 23 2.98 12 2.99 31 3.00 + 44 0.006 0.748 0.835- 30 2.66 13 2.68 22 2.70 39 2.73 38 2.79 12 2.80 43 2.80 48 2.80 + 24 2.86 7 2.90 19 2.93 18 2.97 + 45 0.487 0.005 0.671- 48 2.66 12 2.67 1 2.79 6 2.79 46 2.81 4 2.84 19 2.86 24 2.86 + 35 2.93 32 2.94 28 2.98 10 3.03 + 46 0.250 0.994 0.500- 18 2.73 12 2.79 45 2.81 20 2.82 34 2.83 1 2.86 32 2.88 6 2.88 + 33 2.89 41 2.94 25 2.94 40 2.96 + 47 0.747 0.995 0.175- 2 2.63 41 2.66 42 2.69 33 2.74 15 2.81 14 2.85 36 2.91 22 2.94 + 5 2.98 39 2.99 29 3.00 9 3.04 26 3.90 27 3.92 + 48 0.245 0.002 0.822- 12 2.62 45 2.66 18 2.75 6 2.79 44 2.80 9 2.82 31 2.84 39 2.84 + 4 2.88 37 2.93 35 2.94 7 2.98 + + LATTYP: Found a simple tetragonal cell. + ALAT = 8.0327170500 + C/A-ratio = 1.5000000000 + + Lattice vectors: + + A1 = ( 8.0327170500, 0.0000000000, 0.0000000000) + A2 = ( 0.0000000000, 8.0327170500, 0.0000000000) + A3 = ( 0.0000000000, 0.0000000000, 12.0490755750) + + +Analysis of symmetry for initial positions (statically): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + simple tetragonal supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 16 trial point group operations. + + +The static configuration has the point symmetry C_1 . + + +Analysis of symmetry for dynamics (positions and initial velocities): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + simple tetragonal supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 16 trial point group operations. + + +The dynamic configuration has the point symmetry C_1 . + + + Subroutine INISYM returns: Found 1 space group operations + (whereof 1 operations are pure point group operations), + and found 1 'primitive' translations + + +---------------------------------------------------------------------------------------- + + Primitive cell + + volume of cell : 777.4611 + + direct lattice vectors reciprocal lattice vectors + 8.032717050 0.000000000 0.000000000 0.124490878 0.000000000 0.000000000 + 0.000000000 8.032717050 0.000000000 0.000000000 0.124490878 0.000000000 + 0.000000000 0.000000000 12.049075575 0.000000000 0.000000000 0.082993919 + + length of vectors + 8.032717050 8.032717050 12.049075575 0.124490878 0.124490878 0.082993919 + + position of ions in fractional coordinates (direct lattice) + 0.499113809 0.247673357 0.506274524 + 0.744197756 0.769611323 0.333238843 + 0.510102618 0.487299624 0.322782439 + 0.495796127 0.257231767 0.836480769 + 0.482545318 0.734945594 0.168548200 + 0.246057466 0.255032013 0.664182904 + 0.266292213 0.747972319 0.001815077 + 0.745183723 0.516609757 0.495296918 + 0.495956720 0.992858326 0.985758611 + 0.768971440 0.254347313 0.654493363 + 0.505899806 0.507450963 0.006462736 + 0.256752477 0.763843661 0.673929709 + 0.991627111 0.514477228 0.992812264 + 0.994479197 0.249355229 0.162477195 + 0.984814970 0.739275386 0.161126884 + 0.494917221 0.503980157 0.667480252 + 0.017528316 0.514955273 0.334405737 + 0.007302635 0.006203380 0.658506119 + 0.746731145 0.004708245 0.833058930 + 0.999773794 0.748581079 0.497030661 + 0.242524415 0.490665858 0.172317784 + 0.761470865 0.758922537 0.988282456 + 0.254677214 0.504921308 0.495447137 + 0.750716098 0.765753351 0.668989081 + 0.999808651 0.261180618 0.503417873 + 0.744901129 0.509399245 0.173505427 + 0.259651870 0.996485990 0.165875796 + 0.747517927 0.989667624 0.496190763 + 0.751048489 0.248600814 0.992274463 + 0.225507756 0.500490678 0.825259161 + 0.006401321 0.259588379 0.850979806 + 0.505344577 0.741559794 0.501778743 + 0.987635933 0.994430645 0.336379333 + 0.260543224 0.748485221 0.331915920 + 0.494896058 0.735443557 0.835159506 + 0.752552338 0.259070497 0.339458407 + 0.242284147 0.233588459 0.009892045 + 0.756660537 0.506188625 0.839393855 + 0.003543010 0.988401552 0.994783370 + 0.258278735 0.253326488 0.325535347 + 0.511569121 0.999223544 0.329445191 + 0.513295809 0.233145272 0.163230780 + 0.986026266 0.508392114 0.666305058 + 0.005928256 0.748323383 0.834571079 + 0.486545210 0.004650979 0.671319551 + 0.250276462 0.993712333 0.500009313 + 0.747190516 0.994816567 0.174542021 + 0.245234581 0.001825036 0.822420769 + + ion indices of the primitive-cell ions + primitive index ion index + 1 1 + 2 2 + 3 3 + 4 4 + 5 5 + 6 6 + 7 7 + 8 8 + 9 9 + 10 10 + 11 11 + 12 12 + 13 13 + 14 14 + 15 15 + 16 16 + 17 17 + 18 18 + 19 19 + 20 20 + 21 21 + 22 22 + 23 23 + 24 24 + 25 25 + 26 26 + 27 27 + 28 28 + 29 29 + 30 30 + 31 31 + 32 32 + 33 33 + 34 34 + 35 35 + 36 36 + 37 37 + 38 38 + 39 39 + 40 40 + 41 41 + 42 42 + 43 43 + 44 44 + 45 45 + 46 46 + 47 47 + 48 48 + +---------------------------------------------------------------------------------------- + + + ----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| The requested file could not be found or opened for reading | +| k-point information. Automatic k-point generation is used as a | +| fallback, which may lead to unwanted results. | +| | + ----------------------------------------------------------------------------- + + + +Automatic generation of k-mesh. + Grid dimensions derived from KSPACING: + generate k-points for: 2 2 2 + + Generating k-lattice: + + Cartesian coordinates Fractional coordinates (reciprocal lattice) + 0.062245439 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 + 0.000000000 0.062245439 0.000000000 0.000000000 0.500000000 0.000000000 + 0.000000000 0.000000000 0.041496959 0.000000000 0.000000000 0.500000000 + + Length of vectors + 0.062245439 0.062245439 0.041496959 + + Shift w.r.t. Gamma in fractional coordinates (k-lattice) + 0.000000000 0.000000000 0.000000000 + + + Subroutine IBZKPT returns following result: + =========================================== + + Found 8 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + 0.500000 0.000000 0.000000 1.000000 + 0.000000 0.500000 0.000000 1.000000 + 0.500000 0.500000 0.000000 1.000000 + 0.000000 0.000000 0.500000 1.000000 + 0.500000 0.000000 0.500000 1.000000 + 0.000000 0.500000 0.500000 1.000000 + 0.500000 0.500000 0.500000 1.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + 0.062245 0.000000 0.000000 1.000000 + 0.000000 0.062245 0.000000 1.000000 + 0.062245 0.062245 0.000000 1.000000 + 0.000000 0.000000 0.041497 1.000000 + 0.062245 0.000000 0.041497 1.000000 + 0.000000 0.062245 0.041497 1.000000 + 0.062245 0.062245 0.041497 1.000000 + + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 360 + number of dos NEDOS = 301 number of ions NIONS = 48 + non local maximal LDIM = 7 non local SUM 2l+1 LMDIM = 25 + total plane-waves NPLWV = 324000 + max r-space proj IRMAX = 8268 max aug-charges IRDMAX= 30331 + dimension x,y,z NGX = 60 NGY = 60 NGZ = 90 + dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 180 + support grid NGXF= 120 NGYF= 120 NGZF= 180 + ions per type = 3 5 3 1 4 4 2 5 4 5 + + + + Dimension of arrays: + k-points NKPTS = 2 k-points in BZ NKDIM = 1 number of bands NBANDS= 1 + number of dos NEDOS = 3 number of ions NIONS = 3 + non local maximal LDIM = 2 non local SUM 2l+1 LMDIM = + NGX,Y,Z is equivalent to a cutoff of 12.42, 12.42, 12.42 a.u. + NGXF,Y,Z is equivalent to a cutoff of 24.84, 24.84, 24.84 a.u. + + SYSTEM = unknown system + POSCAR = Cr3 Mn5 Fe3 Co1 Ni4 Cu4 Zn2 Y5 Zr4 Nb5 M + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = accura normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = T aspherical Exc in radial PAW + Electronic Relaxation 1 + ENCUT = 520.0 eV 38.22 Ry 6.18 a.u. 14.94 14.94 22.40*2*pi/ulx,y,z + ENINI = 520.0 initial cutoff + ENAUG = 758.2 eV augmentation charge cutoff + NELM = 500; NELMIN= 2; NELMDL= -5 # of ELM steps + EDIFF = 0.5E-04 stopping-criterion for ELM + LREAL = T real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = -0.00025 -0.00025 -0.00025 -0.00025 + ROPT = -0.00025 -0.00025 -0.00025 -0.00025 + ROPT = -0.00025 -0.00025 -0.00025 -0.00025 + ROPT = -0.00025 -0.00025 -0.00025 -0.00025 + Ionic relaxation + EDIFFG = 0.5E-03 stopping-criterion for IOM + NSW = 0 number of steps for IOM + NBLOCK = 1; KBLOCK = 1 inner block; outer block + IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 1 steps in history (QN), initial steepest desc. (CG) + ISIF = 3 stress and relaxation + IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 2 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.5000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.147E-26a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 10.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 52.00 54.94 55.85 58.93 58.69 63.55 65.39 88.91 + POMASS = 91.22 92.00 95.94102.91106.42183.85192.22195.08 + Ionic Valenz + ZVAL = 12.00 13.00 14.00 9.00 16.00 17.00 12.00 11.00 + ZVAL = 12.00 11.00 12.00 15.00 10.00 12.00 9.00 10.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 + RWIGS = -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 + VCA = 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 + NELECT = 598.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 68 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0000 energy-eigenvalue tresh-hold + EBREAK = 0.35E-07 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 16.20 109.30 + Fermi-wavevector in a.u.,A,eV,Ry = 1.499969 2.834531 30.611851 2.249908 + Thomas-Fermi vector in A = 2.611530 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = T write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 8 internal setting for exchange type + LIBXC = F Libxc + VOSKOWN = 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Optional k-point grid parameters + LKPOINTS_OPT = F use optional k-point grid + KPOINTS_OPT_MODE= 1 mode for optional k-point grid + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + + + +-------------------------------------------------------------------------------------------------------- + + + Static calculation + charge density and potential will be updated during run + non-spin polarized calculation + RMM-DIIS sequential band-by-band and + variant of blocked Davidson during initial phase + perform sub-space diagonalisation + before iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 61 + real space projection scheme for non local part + use partial core corrections + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Methfessel and Paxton Order N= 1 SIGMA = 0.05 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 520.00 + volume of cell : 777.46 + direct lattice vectors reciprocal lattice vectors + 8.032717050 0.000000000 0.000000000 0.124490878 0.000000000 0.000000000 + 0.000000000 8.032717050 0.000000000 0.000000000 0.124490878 0.000000000 + 0.000000000 0.000000000 12.049075575 0.000000000 0.000000000 0.082993919 + + length of vectors + 8.032717050 8.032717050 12.049075575 0.124490878 0.124490878 0.082993919 + + + + k-points in units of 2pi/SCALE and weight: read from INCAR + 0.00000000 0.00000000 0.00000000 0.125 + 0.06224544 0.00000000 0.00000000 0.125 + 0.00000000 0.06224544 0.00000000 0.125 + 0.06224544 0.06224544 0.00000000 0.125 + 0.00000000 0.00000000 0.04149696 0.125 + 0.06224544 0.00000000 0.04149696 0.125 + 0.00000000 0.06224544 0.04149696 0.125 + 0.06224544 0.06224544 0.04149696 0.125 + + k-points in reciprocal lattice and weights: read from INCAR + 0.00000000 0.00000000 0.00000000 0.125 + 0.50000000 0.00000000 0.00000000 0.125 + 0.00000000 0.50000000 0.00000000 0.125 + 0.50000000 0.50000000 0.00000000 0.125 + 0.00000000 0.00000000 0.50000000 0.125 + 0.50000000 0.00000000 0.50000000 0.125 + 0.00000000 0.50000000 0.50000000 0.125 + 0.50000000 0.50000000 0.50000000 0.125 + + position of ions in fractional coordinates (direct lattice) + 0.49911381 0.24767336 0.50627452 + 0.74419776 0.76961132 0.33323884 + 0.51010262 0.48729962 0.32278244 + 0.49579613 0.25723177 0.83648077 + 0.48254532 0.73494559 0.16854820 + 0.24605747 0.25503201 0.66418290 + 0.26629221 0.74797232 0.00181508 + 0.74518372 0.51660976 0.49529692 + 0.49595672 0.99285833 0.98575861 + 0.76897144 0.25434731 0.65449336 + 0.50589981 0.50745096 0.00646274 + 0.25675248 0.76384366 0.67392971 + 0.99162711 0.51447723 0.99281226 + 0.99447920 0.24935523 0.16247719 + 0.98481497 0.73927539 0.16112688 + 0.49491722 0.50398016 0.66748025 + 0.01752832 0.51495527 0.33440574 + 0.00730263 0.00620338 0.65850612 + 0.74673114 0.00470825 0.83305893 + 0.99977379 0.74858108 0.49703066 + 0.24252441 0.49066586 0.17231778 + 0.76147086 0.75892254 0.98828246 + 0.25467721 0.50492131 0.49544714 + 0.75071610 0.76575335 0.66898908 + 0.99980865 0.26118062 0.50341787 + 0.74490113 0.50939924 0.17350543 + 0.25965187 0.99648599 0.16587580 + 0.74751793 0.98966762 0.49619076 + 0.75104849 0.24860081 0.99227446 + 0.22550776 0.50049068 0.82525916 + 0.00640132 0.25958838 0.85097981 + 0.50534458 0.74155979 0.50177874 + 0.98763593 0.99443065 0.33637933 + 0.26054322 0.74848522 0.33191592 + 0.49489606 0.73544356 0.83515951 + 0.75255234 0.25907050 0.33945841 + 0.24228415 0.23358846 0.00989205 + 0.75666054 0.50618863 0.83939386 + 0.00354301 0.98840155 0.99478337 + 0.25827874 0.25332649 0.32553535 + 0.51156912 0.99922354 0.32944519 + 0.51329581 0.23314527 0.16323078 + 0.98602627 0.50839211 0.66630506 + 0.00592826 0.74832338 0.83457108 + 0.48654521 0.00465098 0.67131955 + 0.25027646 0.99371233 0.50000931 + 0.74719052 0.99481657 0.17454202 + 0.24523458 0.00182504 0.82242077 + + position of ions in cartesian coordinates (Angst): + 4.00924000 1.98949000 6.10014000 + 5.97793000 6.18207000 4.01522000 + 4.09751000 3.91434000 3.88923000 + 3.98259000 2.06627000 10.07882000 + 3.87615000 5.90361000 2.03085000 + 1.97651000 2.04860000 8.00279000 + 2.13905000 6.00825000 0.02187000 + 5.98585000 4.14978000 5.96787000 + 3.98388000 7.97535000 11.87748000 + 6.17693000 2.04310000 7.88604000 + 4.06375000 4.07621000 0.07787000 + 2.06242000 6.13574000 8.12023000 + 7.96546000 4.13265000 11.96247000 + 7.98837000 2.00300000 1.95770000 + 7.91074000 5.93839000 1.94143000 + 3.97553000 4.04833000 8.04252000 + 0.14080000 4.13649000 4.02928000 + 0.05866000 0.04983000 7.93439000 + 5.99828000 0.03782000 10.03759000 + 8.03090000 6.01314000 5.98876000 + 1.94813000 3.94138000 2.07627000 + 6.11668000 6.09621000 11.90789000 + 2.04575000 4.05589000 5.96968000 + 6.03029000 6.15108000 8.06070000 + 8.03118000 2.09799000 6.06572000 + 5.98358000 4.09186000 2.09058000 + 2.08571000 8.00449000 1.99865000 + 6.00460000 7.94972000 5.97864000 + 6.03296000 1.99694000 11.95599000 + 1.81144000 4.02030000 9.94361000 + 0.05142000 2.08520000 10.25352000 + 4.05929000 5.95674000 6.04597000 + 7.93340000 7.98798000 4.05306000 + 2.09287000 6.01237000 3.99928000 + 3.97536000 5.90761000 10.06290000 + 6.04504000 2.08104000 4.09016000 + 1.94620000 1.87635000 0.11919000 + 6.07804000 4.06607000 10.11392000 + 0.02846000 7.93955000 11.98622000 + 2.07468000 2.03490000 3.92240000 + 4.10929000 8.02648000 3.96951000 + 4.12316000 1.87279000 1.96678000 + 7.92047000 4.08377000 8.02836000 + 0.04762000 6.01107000 10.05581000 + 3.90828000 0.03736000 8.08878000 + 2.01040000 7.98221000 6.02465000 + 6.00197000 7.99108000 2.10307000 + 1.96990000 0.01466000 9.90941000 + + + +-------------------------------------------------------------------------------------------------------- + + + k-point 1 : 0.0000 0.0000 0.0000 plane waves: 20885 + k-point 2 : 0.5000 0.0000 0.0000 plane waves: 20942 + k-point 3 : 0.0000 0.5000 0.0000 plane waves: 20942 + k-point 4 : 0.5000 0.5000 0.0000 plane waves: 21020 + k-point 5 : 0.0000 0.0000 0.5000 plane waves: 20908 + k-point 6 : 0.5000 0.0000 0.5000 plane waves: 20908 + k-point 7 : 0.0000 0.5000 0.5000 plane waves: 20908 + k-point 8 : 0.5000 0.5000 0.5000 plane waves: 20888 + + maximum and minimum number of plane-waves per node : 5300 5191 + + maximum number of plane-waves: 21020 + maximum index in each direction: + IXMAX= 14 IYMAX= 14 IZMAX= 22 + IXMIN= -15 IYMIN= -15 IZMIN= -22 + + + real space projection operators: + total allocation : 42175.82 KBytes + max/ min on nodes : 10553.19 10532.78 + + + parallel 3D FFT for wavefunctions: + minimum data exchange during FFTs selected (reduces bandwidth) + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP MPI-rank0 153862. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 19725. kBytes + fftplans : 8164. kBytes + grid : 32576. kBytes + one-center: 360. kBytes + wavefun : 63037. kBytes + + INWAV: cpu time 0.0000: real time 0.0000 + Broyden mixing: mesh for mixing (old mesh) + NGX = 29 NGY = 29 NGZ = 45 + (NGX =120 NGY =120 NGZ =180) + gives a total of 37845 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 598.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for non-local projection operator 2019 + Maximum index for augmentation-charges 2470 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.193 + Maximum number of real-space cells 3x 3x 2 + Maximum number of reciprocal cells 2x 2x 3 + + FEWALD: cpu time 0.0039: real time 0.0040 + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.0971: real time 0.1037 + SETDIJ: cpu time 0.5105: real time 0.5125 + EDDAV: cpu time 18.8668: real time 19.0640 + DOS: cpu time 0.0017: real time 0.0183 + -------------------------------------------- + LOOP: cpu time 19.4762: real time 19.6986 + + eigenvalue-minimisations : 5928 + total energy-change (2. order) : 0.8889689E+04 (-0.3077044E+05) + number of electron 598.0000000 magnetization + augmentation part 598.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -23167.77953276 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2358.68446052 + PAW double counting = 69832.82018455 -71526.06296893 + entropy T*S EENTRO = -0.00075775 + eigenvalues EBANDS = 2779.91613039 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 8889.68854239 eV + + energy without entropy = 8889.68930014 energy(sigma->0) = 8889.68879497 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 18.8501: real time 19.0198 + DOS: cpu time 0.0021: real time 0.0021 + -------------------------------------------- + LOOP: cpu time 18.8522: real time 19.0220 + + eigenvalue-minimisations : 5760 + total energy-change (2. order) :-0.8204724E+04 (-0.8000612E+04) + number of electron 598.0000000 magnetization + augmentation part 598.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -23167.77953276 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2358.68446052 + PAW double counting = 69832.82018455 -71526.06296893 + entropy T*S EENTRO = -0.00409111 + eigenvalues EBANDS = -5424.80476032 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 684.96431831 eV + + energy without entropy = 684.96840943 energy(sigma->0) = 684.96568202 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 20.4583: real time 20.6436 + DOS: cpu time 0.0017: real time 0.0087 + -------------------------------------------- + LOOP: cpu time 20.4601: real time 20.6523 + + eigenvalue-minimisations : 6592 + total energy-change (2. order) :-0.9060257E+03 (-0.7878142E+03) + number of electron 598.0000000 magnetization + augmentation part 598.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -23167.77953276 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2358.68446052 + PAW double counting = 69832.82018455 -71526.06296893 + entropy T*S EENTRO = -0.00119733 + eigenvalues EBANDS = -6330.83331228 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -221.06133986 eV + + energy without entropy = -221.06014253 energy(sigma->0) = -221.06094075 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 29.4822: real time 29.7484 + DOS: cpu time 0.0018: real time 0.0083 + -------------------------------------------- + LOOP: cpu time 29.4840: real time 29.7567 + + eigenvalue-minimisations : 10208 + total energy-change (2. order) :-0.1717287E+03 (-0.1573624E+03) + number of electron 598.0000000 magnetization + augmentation part 598.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -23167.77953276 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2358.68446052 + PAW double counting = 69832.82018455 -71526.06296893 + entropy T*S EENTRO = -0.00489141 + eigenvalues EBANDS = -6502.55831670 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -392.79003836 eV + + energy without entropy = -392.78514695 energy(sigma->0) = -392.78840789 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 31.9425: real time 32.2350 + DOS: cpu time 0.0019: real time 0.0076 + CHARGE: cpu time 0.5895: real time 0.6209 + MIXING: cpu time 0.0026: real time 0.0042 + -------------------------------------------- + LOOP: cpu time 32.5365: real time 32.8678 + + eigenvalue-minimisations : 11272 + total energy-change (2. order) :-0.2020565E+02 (-0.1947538E+02) + number of electron 598.0000037 magnetization + augmentation part 233.8854540 magnetization + + Broyden mixing: + rms(total) = 0.16710E+02 rms(broyden)= 0.16710E+02 + rms(prec ) = 0.18023E+02 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -23167.77953276 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2358.68446052 + PAW double counting = 69832.82018455 -71526.06296893 + entropy T*S EENTRO = -0.00570959 + eigenvalues EBANDS = -6522.76314476 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -412.99568461 eV + + energy without entropy = -412.98997501 energy(sigma->0) = -412.99378141 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 0.1520: real time 0.1600 + SETDIJ: cpu time 0.5113: real time 0.5138 + EDDIAG: cpu time 2.2383: real time 2.2634 + RMM-DIIS: cpu time 14.5214: real time 14.6930 + ORTHCH: cpu time 0.3648: real time 0.3815 + DOS: cpu time 0.0021: real time 0.0021 + CHARGE: cpu time 0.5569: real time 0.5615 + MIXING: cpu time 0.0035: real time 0.0201 + -------------------------------------------- + LOOP: cpu time 18.3503: real time 18.5954 + + eigenvalue-minimisations : 8617 + total energy-change (2. order) :-0.3741958E+03 (-0.2350003E+03) + number of electron 598.0000013 magnetization + augmentation part 291.8274933 magnetization + + Broyden mixing: + rms(total) = 0.20520E+02 rms(broyden)= 0.20520E+02 + rms(prec ) = 0.24380E+02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4169 + 0.4169 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -21144.68882937 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2283.47427450 + PAW double counting = 75262.52345909 -76823.41275528 + entropy T*S EENTRO = -0.00014379 + eigenvalues EBANDS = -8977.19849854 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -787.19146701 eV + + energy without entropy = -787.19132321 energy(sigma->0) = -787.19141908 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 0.0924: real time 0.0931 + SETDIJ: cpu time 0.5062: real time 0.5081 + EDDIAG: cpu time 2.2690: real time 2.2905 + RMM-DIIS: cpu time 10.7462: real time 10.8494 + ORTHCH: cpu time 0.3675: real time 0.3704 + DOS: cpu time 0.0023: real time 0.0023 + CHARGE: cpu time 0.5833: real time 0.5884 + MIXING: cpu time 0.0031: real time 0.0078 + -------------------------------------------- + LOOP: cpu time 14.5698: real time 14.7101 + + eigenvalue-minimisations : 6162 + total energy-change (2. order) : 0.3850245E+03 (-0.3722986E+02) + number of electron 598.0000021 magnetization + augmentation part 260.8198668 magnetization + + Broyden mixing: + rms(total) = 0.10204E+02 rms(broyden)= 0.10203E+02 + rms(prec ) = 0.13148E+02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5349 + 0.7091 0.3606 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22087.35852192 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2317.64962465 + PAW double counting = 79117.69296410 -80846.63728075 + entropy T*S EENTRO = 0.00158346 + eigenvalues EBANDS = -7515.62638695 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -402.16699104 eV + + energy without entropy = -402.16857450 energy(sigma->0) = -402.16751886 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 0.0908: real time 0.0914 + SETDIJ: cpu time 0.5051: real time 0.5070 + EDDIAG: cpu time 2.2336: real time 2.2538 + RMM-DIIS: cpu time 14.9399: real time 15.0851 + ORTHCH: cpu time 0.3629: real time 0.3722 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.5684: real time 0.5743 + MIXING: cpu time 0.0027: real time 0.0027 + -------------------------------------------- + LOOP: cpu time 18.7052: real time 18.8884 + + eigenvalue-minimisations : 8814 + total energy-change (2. order) :-0.1690322E+03 (-0.3738076E+02) + number of electron 598.0000058 magnetization + augmentation part 255.7328074 magnetization + + Broyden mixing: + rms(total) = 0.15691E+02 rms(broyden)= 0.15691E+02 + rms(prec ) = 0.21165E+02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6251 + 1.3534 0.3573 0.1645 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22218.15902420 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2320.37596897 + PAW double counting = 81274.12964998 -83069.26133315 + entropy T*S EENTRO = -0.00046448 + eigenvalues EBANDS = -7490.39503610 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -571.19921261 eV + + energy without entropy = -571.19874813 energy(sigma->0) = -571.19905778 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 0.0940: real time 0.0948 + SETDIJ: cpu time 0.4986: real time 0.5011 + EDDIAG: cpu time 2.2297: real time 2.2502 + RMM-DIIS: cpu time 14.0143: real time 14.1481 + ORTHCH: cpu time 0.3697: real time 0.3728 + DOS: cpu time 0.0026: real time 0.0027 + CHARGE: cpu time 0.5903: real time 0.5954 + MIXING: cpu time 0.0028: real time 0.0049 + -------------------------------------------- + LOOP: cpu time 17.8019: real time 17.9700 + + eigenvalue-minimisations : 8258 + total energy-change (2. order) : 0.6748006E+02 (-0.2732872E+02) + number of electron 598.0000019 magnetization + augmentation part 250.1368470 magnetization + + Broyden mixing: + rms(total) = 0.16505E+02 rms(broyden)= 0.16504E+02 + rms(prec ) = 0.21286E+02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5771 + 1.6276 0.3489 0.1659 0.1659 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22216.35854301 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2321.14625911 + PAW double counting = 84885.00876916 -86719.58512005 + entropy T*S EENTRO = -0.00442690 + eigenvalues EBANDS = -7386.03711912 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -503.71915443 eV + + energy without entropy = -503.71472753 energy(sigma->0) = -503.71767880 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 0.0888: real time 0.0894 + SETDIJ: cpu time 0.5125: real time 0.5144 + EDDIAG: cpu time 2.2787: real time 2.2991 + RMM-DIIS: cpu time 12.5573: real time 12.6764 + ORTHCH: cpu time 0.3777: real time 0.3848 + DOS: cpu time 0.0023: real time 0.0023 + CHARGE: cpu time 0.5935: real time 0.5987 + MIXING: cpu time 0.0028: real time 0.0028 + -------------------------------------------- + LOOP: cpu time 16.4135: real time 16.5679 + + eigenvalue-minimisations : 7248 + total energy-change (2. order) : 0.8663154E+02 (-0.1697746E+02) + number of electron 598.0000037 magnetization + augmentation part 258.7538836 magnetization + + Broyden mixing: + rms(total) = 0.85459E+01 rms(broyden)= 0.85453E+01 + rms(prec ) = 0.11793E+02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5001 + 1.6300 0.3567 0.1935 0.1935 0.1270 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22008.08454292 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2316.11177402 + PAW double counting = 86521.30760028 -88371.18682562 + entropy T*S EENTRO = 0.00139410 + eigenvalues EBANDS = -7487.34803696 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -417.08761072 eV + + energy without entropy = -417.08900482 energy(sigma->0) = -417.08807542 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 0.0917: real time 0.0953 + SETDIJ: cpu time 0.5167: real time 0.5188 + EDDIAG: cpu time 2.3206: real time 2.3439 + RMM-DIIS: cpu time 13.8414: real time 13.9765 + ORTHCH: cpu time 0.3627: real time 0.3716 + DOS: cpu time 0.0022: real time 0.0022 + CHARGE: cpu time 0.5898: real time 0.5949 + MIXING: cpu time 0.0027: real time 0.0027 + -------------------------------------------- + LOOP: cpu time 17.7277: real time 17.9059 + + eigenvalue-minimisations : 8120 + total energy-change (2. order) : 0.4357515E+02 (-0.5562364E+01) + number of electron 598.0000018 magnetization + augmentation part 257.6871105 magnetization + + Broyden mixing: + rms(total) = 0.56129E+01 rms(broyden)= 0.56125E+01 + rms(prec ) = 0.74396E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4494 + 1.6121 0.3079 0.2098 0.2098 0.2145 0.1421 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22077.91497527 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2317.50209191 + PAW double counting = 86841.58615117 -88698.12041239 + entropy T*S EENTRO = 0.00033363 + eigenvalues EBANDS = -7368.67667155 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -373.51245611 eV + + energy without entropy = -373.51278974 energy(sigma->0) = -373.51256732 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 12) --------------------------------------- + + + POTLOK: cpu time 0.0914: real time 0.0951 + SETDIJ: cpu time 0.5003: real time 0.5021 + EDDIAG: cpu time 2.2764: real time 2.2974 + RMM-DIIS: cpu time 13.7842: real time 13.9137 + ORTHCH: cpu time 0.3633: real time 0.3662 + DOS: cpu time 0.0022: real time 0.0022 + CHARGE: cpu time 0.5886: real time 0.5937 + MIXING: cpu time 0.0029: real time 0.0029 + -------------------------------------------- + LOOP: cpu time 17.6092: real time 17.7733 + + eigenvalue-minimisations : 8156 + total energy-change (2. order) : 0.2527615E+01 (-0.3741501E+01) + number of electron 598.0000045 magnetization + augmentation part 255.1377064 magnetization + + Broyden mixing: + rms(total) = 0.58140E+01 rms(broyden)= 0.58136E+01 + rms(prec ) = 0.75072E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4506 + 1.6588 0.3880 0.3880 0.2365 0.2365 0.1513 0.0954 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22151.78012950 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2319.03398479 + PAW double counting = 86941.40372565 -88797.54687214 + entropy T*S EENTRO = -0.00430915 + eigenvalues EBANDS = -7294.20226706 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -370.98484103 eV + + energy without entropy = -370.98053188 energy(sigma->0) = -370.98340465 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 13) --------------------------------------- + + + POTLOK: cpu time 0.0884: real time 0.0891 + SETDIJ: cpu time 0.5025: real time 0.5044 + EDDIAG: cpu time 2.2698: real time 2.2906 + RMM-DIIS: cpu time 15.4009: real time 15.5524 + ORTHCH: cpu time 0.3619: real time 0.3722 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.6043: real time 0.6101 + MIXING: cpu time 0.0030: real time 0.0030 + -------------------------------------------- + LOOP: cpu time 19.2325: real time 19.4234 + + eigenvalue-minimisations : 9061 + total energy-change (2. order) : 0.8585630E+00 (-0.1810961E+01) + number of electron 598.0000020 magnetization + augmentation part 255.3931062 magnetization + + Broyden mixing: + rms(total) = 0.54375E+01 rms(broyden)= 0.54371E+01 + rms(prec ) = 0.73674E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4255 + 1.6756 0.4401 0.4401 0.2410 0.2410 0.1576 0.1114 0.0975 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22121.90538733 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2317.66712556 + PAW double counting = 86983.20916671 -88832.03799141 + entropy T*S EENTRO = -0.00380126 + eigenvalues EBANDS = -7329.16641670 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -370.12627805 eV + + energy without entropy = -370.12247679 energy(sigma->0) = -370.12501096 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 14) --------------------------------------- + + + POTLOK: cpu time 0.0919: real time 0.1071 + SETDIJ: cpu time 0.5032: real time 0.5050 + EDDIAG: cpu time 2.3246: real time 2.3460 + RMM-DIIS: cpu time 16.4756: real time 16.6367 + ORTHCH: cpu time 0.3837: real time 0.3866 + DOS: cpu time 0.0026: real time 0.0026 + CHARGE: cpu time 0.5834: real time 0.5885 + MIXING: cpu time 0.0030: real time 0.0030 + -------------------------------------------- + LOOP: cpu time 20.3680: real time 20.5754 + + eigenvalue-minimisations : 9678 + total energy-change (2. order) : 0.6289690E+01 (-0.7103577E+00) + number of electron 598.0000034 magnetization + augmentation part 253.9980103 magnetization + + Broyden mixing: + rms(total) = 0.51149E+01 rms(broyden)= 0.51146E+01 + rms(prec ) = 0.67270E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4208 + 1.7127 0.5401 0.5401 0.2288 0.2288 0.2141 0.1188 0.1188 0.0847 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22104.31204419 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2316.77938300 + PAW double counting = 86998.87575690 -88843.44511300 + entropy T*S EENTRO = -0.00190545 + eigenvalues EBANDS = -7343.84369206 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -363.83658841 eV + + energy without entropy = -363.83468296 energy(sigma->0) = -363.83595326 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 15) --------------------------------------- + + + POTLOK: cpu time 0.0922: real time 0.0957 + SETDIJ: cpu time 0.5027: real time 0.5045 + EDDIAG: cpu time 2.2569: real time 2.2775 + RMM-DIIS: cpu time 14.9399: real time 15.0808 + ORTHCH: cpu time 0.3580: real time 0.3666 + DOS: cpu time 0.0023: real time 0.0023 + CHARGE: cpu time 0.5722: real time 0.5771 + MIXING: cpu time 0.0029: real time 0.0029 + -------------------------------------------- + LOOP: cpu time 18.7271: real time 18.9073 + + eigenvalue-minimisations : 8893 + total energy-change (2. order) : 0.1937486E+01 (-0.7131425E+00) + number of electron 598.0000029 magnetization + augmentation part 255.4601658 magnetization + + Broyden mixing: + rms(total) = 0.42495E+01 rms(broyden)= 0.42492E+01 + rms(prec ) = 0.54585E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4327 + 1.7402 0.7099 0.7099 0.2823 0.2255 0.2255 0.1363 0.1363 0.0897 0.0711 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22097.31914051 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2316.08293873 + PAW double counting = 87050.08267138 -88886.71021501 + entropy T*S EENTRO = 0.00496632 + eigenvalues EBANDS = -7356.15135012 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -361.89910283 eV + + energy without entropy = -361.90406915 energy(sigma->0) = -361.90075827 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 16) --------------------------------------- + + + POTLOK: cpu time 0.0892: real time 0.0898 + SETDIJ: cpu time 0.4994: real time 0.5013 + EDDIAG: cpu time 2.2572: real time 2.2801 + RMM-DIIS: cpu time 16.3374: real time 16.5023 + ORTHCH: cpu time 0.3683: real time 0.3771 + DOS: cpu time 0.0027: real time 0.0027 + CHARGE: cpu time 0.5950: real time 0.6006 + MIXING: cpu time 0.0035: real time 0.0058 + -------------------------------------------- + LOOP: cpu time 20.1527: real time 20.3598 + + eigenvalue-minimisations : 9626 + total energy-change (2. order) : 0.1618565E+01 (-0.6904645E+00) + number of electron 598.0000031 magnetization + augmentation part 258.0878393 magnetization + + Broyden mixing: + rms(total) = 0.34813E+01 rms(broyden)= 0.34809E+01 + rms(prec ) = 0.45435E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4507 + 1.7308 0.9304 0.9304 0.3565 0.2299 0.2299 0.1632 0.1353 0.0968 0.0772 + 0.0772 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22089.36779835 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.27824881 + PAW double counting = 87026.35290230 -88852.85965682 + entropy T*S EENTRO = 0.00188595 + eigenvalues EBANDS = -7371.79714605 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -360.28053779 eV + + energy without entropy = -360.28242374 energy(sigma->0) = -360.28116644 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 17) --------------------------------------- + + + POTLOK: cpu time 0.0919: real time 0.0974 + SETDIJ: cpu time 0.5003: real time 0.5021 + EDDIAG: cpu time 2.3923: real time 2.4153 + RMM-DIIS: cpu time 16.4127: real time 16.5671 + ORTHCH: cpu time 0.3862: real time 0.3891 + DOS: cpu time 0.0023: real time 0.0023 + CHARGE: cpu time 0.5834: real time 0.5886 + MIXING: cpu time 0.0036: real time 0.0037 + -------------------------------------------- + LOOP: cpu time 20.3729: real time 20.5656 + + eigenvalue-minimisations : 9655 + total energy-change (2. order) : 0.1979523E+01 (-0.5180134E+00) + number of electron 598.0000024 magnetization + augmentation part 259.0268535 magnetization + + Broyden mixing: + rms(total) = 0.28839E+01 rms(broyden)= 0.28837E+01 + rms(prec ) = 0.37299E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4372 + 1.6797 1.0249 1.0249 0.3648 0.2271 0.2271 0.1794 0.1445 0.1062 0.1062 + 0.0935 0.0686 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22075.94797851 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2314.39962108 + PAW double counting = 86873.83184572 -88684.68682588 + entropy T*S EENTRO = 0.00468232 + eigenvalues EBANDS = -7398.01338615 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -358.30101503 eV + + energy without entropy = -358.30569735 energy(sigma->0) = -358.30257580 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 18) --------------------------------------- + + + POTLOK: cpu time 0.0909: real time 0.0944 + SETDIJ: cpu time 0.5012: real time 0.5032 + EDDIAG: cpu time 2.2903: real time 2.3107 + RMM-DIIS: cpu time 16.7459: real time 16.9042 + ORTHCH: cpu time 0.3647: real time 0.3766 + DOS: cpu time 0.0022: real time 0.0022 + CHARGE: cpu time 0.5826: real time 0.5877 + MIXING: cpu time 0.0032: real time 0.0033 + -------------------------------------------- + LOOP: cpu time 20.5810: real time 20.7822 + + eigenvalue-minimisations : 9890 + total energy-change (2. order) : 0.8008630E+00 (-0.2548363E+00) + number of electron 598.0000027 magnetization + augmentation part 258.1905750 magnetization + + Broyden mixing: + rms(total) = 0.25189E+01 rms(broyden)= 0.25187E+01 + rms(prec ) = 0.34329E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4393 + 1.5409 1.1768 1.1768 0.3394 0.3394 0.2301 0.2301 0.1847 0.1348 0.1148 + 0.0913 0.0824 0.0688 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22081.31054266 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2314.44162118 + PAW double counting = 86751.76107023 -88553.55107496 + entropy T*S EENTRO = 0.00363477 + eigenvalues EBANDS = -7400.95588697 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -357.50015203 eV + + energy without entropy = -357.50378680 energy(sigma->0) = -357.50136362 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 19) --------------------------------------- + + + POTLOK: cpu time 0.0907: real time 0.0943 + SETDIJ: cpu time 0.5020: real time 0.5040 + EDDIAG: cpu time 2.2715: real time 2.2928 + RMM-DIIS: cpu time 16.5032: real time 16.6769 + ORTHCH: cpu time 0.3858: real time 0.4409 + DOS: cpu time 0.0022: real time 0.0031 + CHARGE: cpu time 0.6049: real time 0.6105 + MIXING: cpu time 0.0054: real time 0.0155 + -------------------------------------------- + LOOP: cpu time 20.3656: real time 20.6380 + + eigenvalue-minimisations : 9724 + total energy-change (2. order) :-0.2834658E+00 (-0.2043865E+00) + number of electron 598.0000027 magnetization + augmentation part 258.2682777 magnetization + + Broyden mixing: + rms(total) = 0.27166E+01 rms(broyden)= 0.27163E+01 + rms(prec ) = 0.35883E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4525 + 1.5129 1.5129 1.1177 0.4675 0.4675 0.2269 0.2269 0.2063 0.1447 0.1193 + 0.1043 0.0804 0.0804 0.0672 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22095.04295490 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2314.56613442 + PAW double counting = 86629.79039836 -88421.65796008 + entropy T*S EENTRO = -0.00081801 + eigenvalues EBANDS = -7397.54944398 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -357.78361781 eV + + energy without entropy = -357.78279980 energy(sigma->0) = -357.78334514 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 20) --------------------------------------- + + + POTLOK: cpu time 0.0916: real time 0.1034 + SETDIJ: cpu time 0.5005: real time 0.5025 + EDDIAG: cpu time 2.4399: real time 2.5422 + RMM-DIIS: cpu time 16.7019: real time 16.8757 + ORTHCH: cpu time 0.3591: real time 0.3622 + DOS: cpu time 0.0021: real time 0.0022 + CHARGE: cpu time 0.5851: real time 0.5903 + MIXING: cpu time 0.0045: real time 0.0045 + -------------------------------------------- + LOOP: cpu time 20.6848: real time 20.9830 + + eigenvalue-minimisations : 9807 + total energy-change (2. order) : 0.2370381E+00 (-0.2427995E+00) + number of electron 598.0000024 magnetization + augmentation part 258.5932017 magnetization + + Broyden mixing: + rms(total) = 0.26391E+01 rms(broyden)= 0.26388E+01 + rms(prec ) = 0.34663E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4840 + 1.9129 1.9129 0.8545 0.5594 0.5594 0.2858 0.2276 0.2276 0.1637 0.1345 + 0.0961 0.0945 0.0945 0.0720 0.0650 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22107.41135956 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2314.69160811 + PAW double counting = 86520.81872521 -88302.59871319 + entropy T*S EENTRO = 0.00021871 + eigenvalues EBANDS = -7395.15808539 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -357.54657974 eV + + energy without entropy = -357.54679844 energy(sigma->0) = -357.54665264 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 21) --------------------------------------- + + + POTLOK: cpu time 0.0997: real time 0.1004 + SETDIJ: cpu time 0.5090: real time 0.5112 + EDDIAG: cpu time 2.2760: real time 2.2984 + RMM-DIIS: cpu time 16.4585: real time 16.6411 + ORTHCH: cpu time 0.3704: real time 0.3821 + DOS: cpu time 0.0024: real time 0.0024 + CHARGE: cpu time 0.6400: real time 0.6457 + MIXING: cpu time 0.0068: real time 0.0068 + -------------------------------------------- + LOOP: cpu time 20.3628: real time 20.5880 + + eigenvalue-minimisations : 9794 + total energy-change (2. order) :-0.1050871E+01 (-0.4064599E+00) + number of electron 598.0000032 magnetization + augmentation part 258.9576148 magnetization + + Broyden mixing: + rms(total) = 0.29039E+01 rms(broyden)= 0.29035E+01 + rms(prec ) = 0.41893E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4893 + 1.9443 1.9443 0.9979 0.6513 0.6513 0.3478 0.2306 0.2306 0.1689 0.1382 + 0.1088 0.1088 0.0860 0.0860 0.0691 0.0644 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22124.38367747 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2314.86168538 + PAW double counting = 86396.79745619 -88163.67038197 + entropy T*S EENTRO = 0.00723607 + eigenvalues EBANDS = -7394.32079532 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -358.59745074 eV + + energy without entropy = -358.60468681 energy(sigma->0) = -358.59986277 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 22) --------------------------------------- + + + POTLOK: cpu time 0.0954: real time 0.1004 + SETDIJ: cpu time 0.5032: real time 0.5051 + EDDIAG: cpu time 2.3678: real time 2.4104 + RMM-DIIS: cpu time 16.8989: real time 17.0646 + ORTHCH: cpu time 0.3736: real time 0.3852 + DOS: cpu time 0.0046: real time 0.0046 + CHARGE: cpu time 0.5818: real time 0.5871 + MIXING: cpu time 0.0063: real time 0.0064 + -------------------------------------------- + LOOP: cpu time 20.8317: real time 21.0638 + + eigenvalue-minimisations : 9740 + total energy-change (2. order) : 0.1361900E+01 (-0.1706516E+00) + number of electron 598.0000030 magnetization + augmentation part 258.2285127 magnetization + + Broyden mixing: + rms(total) = 0.20379E+01 rms(broyden)= 0.20376E+01 + rms(prec ) = 0.28529E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4887 + 1.9833 1.9833 1.1257 0.7068 0.7068 0.3700 0.2310 0.2310 0.1721 0.1397 + 0.1397 0.1124 0.1004 0.0862 0.0862 0.0701 0.0636 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22128.22886940 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.13245009 + PAW double counting = 86424.00926039 -88187.42049973 + entropy T*S EENTRO = 0.00283433 + eigenvalues EBANDS = -7392.84175297 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -357.23555091 eV + + energy without entropy = -357.23838524 energy(sigma->0) = -357.23649569 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 23) --------------------------------------- + + + POTLOK: cpu time 0.0910: real time 0.0945 + SETDIJ: cpu time 0.5032: real time 0.5051 + EDDIAG: cpu time 2.3402: real time 2.3847 + RMM-DIIS: cpu time 16.6224: real time 16.7814 + ORTHCH: cpu time 0.3659: real time 0.3754 + DOS: cpu time 0.0018: real time 0.0018 + CHARGE: cpu time 0.5690: real time 0.5747 + MIXING: cpu time 0.0038: real time 0.0038 + -------------------------------------------- + LOOP: cpu time 20.4972: real time 20.7214 + + eigenvalue-minimisations : 9752 + total energy-change (2. order) : 0.7267505E+00 (-0.1202440E+00) + number of electron 598.0000031 magnetization + augmentation part 258.0979446 magnetization + + Broyden mixing: + rms(total) = 0.18257E+01 rms(broyden)= 0.18256E+01 + rms(prec ) = 0.26056E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4934 + 1.7788 1.7788 1.6565 0.7713 0.7713 0.3532 0.3263 0.2286 0.2286 0.1936 + 0.1569 0.1330 0.0997 0.0997 0.0893 0.0813 0.0695 0.0640 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22138.53910475 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.53339212 + PAW double counting = 86489.50545804 -88251.97912733 + entropy T*S EENTRO = 0.00640159 + eigenvalues EBANDS = -7383.14684651 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -356.50880045 eV + + energy without entropy = -356.51520204 energy(sigma->0) = -356.51093432 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 24) --------------------------------------- + + + POTLOK: cpu time 0.0904: real time 0.0964 + SETDIJ: cpu time 0.5056: real time 0.5078 + EDDIAG: cpu time 2.2928: real time 2.3154 + RMM-DIIS: cpu time 16.3934: real time 16.5690 + ORTHCH: cpu time 0.5048: real time 0.5382 + DOS: cpu time 0.0023: real time 0.0160 + CHARGE: cpu time 0.5724: real time 0.6263 + MIXING: cpu time 0.0047: real time 0.0146 + -------------------------------------------- + LOOP: cpu time 20.3667: real time 20.6848 + + eigenvalue-minimisations : 9711 + total energy-change (2. order) :-0.1865655E+00 (-0.1090904E+00) + number of electron 598.0000028 magnetization + augmentation part 258.6387415 magnetization + + Broyden mixing: + rms(total) = 0.18974E+01 rms(broyden)= 0.18974E+01 + rms(prec ) = 0.26624E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5023 + 2.1115 1.7346 1.7346 0.8003 0.8003 0.4064 0.4064 0.2291 0.2291 0.1891 + 0.1575 0.1307 0.1051 0.1029 0.1029 0.0848 0.0848 0.0698 0.0639 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22132.32818053 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.36536127 + PAW double counting = 86602.09153906 -88364.29329117 + entropy T*S EENTRO = 0.00519273 + eigenvalues EBANDS = -7389.64701373 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -356.69536599 eV + + energy without entropy = -356.70055872 energy(sigma->0) = -356.69709690 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 25) --------------------------------------- + + + POTLOK: cpu time 0.0973: real time 0.1153 + SETDIJ: cpu time 0.5050: real time 0.5166 + EDDIAG: cpu time 2.3116: real time 2.3891 + RMM-DIIS: cpu time 17.1677: real time 17.3407 + ORTHCH: cpu time 0.3781: real time 0.3812 + DOS: cpu time 0.0022: real time 0.0022 + CHARGE: cpu time 0.5738: real time 0.5790 + MIXING: cpu time 0.0040: real time 0.0040 + -------------------------------------------- + LOOP: cpu time 21.0396: real time 21.3271 + + eigenvalue-minimisations : 9680 + total energy-change (2. order) : 0.6404732E+00 (-0.4406708E-01) + number of electron 598.0000026 magnetization + augmentation part 258.4566498 magnetization + + Broyden mixing: + rms(total) = 0.13172E+01 rms(broyden)= 0.13170E+01 + rms(prec ) = 0.18748E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4912 + 2.3977 1.6128 1.6128 0.8314 0.8314 0.4441 0.4032 0.2288 0.2288 0.2055 + 0.1640 0.1324 0.1324 0.1051 0.0988 0.0910 0.0910 0.0802 0.0696 0.0639 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22131.22943528 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.41299586 + PAW double counting = 86654.71416990 -88415.22622159 + entropy T*S EENTRO = 0.00245233 + eigenvalues EBANDS = -7391.83988044 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -356.05489284 eV + + energy without entropy = -356.05734517 energy(sigma->0) = -356.05571029 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 26) --------------------------------------- + + + POTLOK: cpu time 0.0912: real time 0.0919 + SETDIJ: cpu time 0.5049: real time 0.5069 + EDDIAG: cpu time 2.5021: real time 2.5280 + RMM-DIIS: cpu time 16.6827: real time 16.8608 + ORTHCH: cpu time 0.3651: real time 0.3679 + DOS: cpu time 0.0020: real time 0.0020 + CHARGE: cpu time 0.5929: real time 0.5984 + MIXING: cpu time 0.0074: real time 0.0355 + -------------------------------------------- + LOOP: cpu time 20.7482: real time 20.9915 + + eigenvalue-minimisations : 9885 + total energy-change (2. order) : 0.3021142E+00 (-0.2353108E-01) + number of electron 598.0000029 magnetization + augmentation part 258.1294310 magnetization + + Broyden mixing: + rms(total) = 0.10827E+01 rms(broyden)= 0.10826E+01 + rms(prec ) = 0.15378E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4818 + 2.6087 1.5326 1.1330 1.1330 0.8783 0.4364 0.4364 0.3320 0.2295 0.2295 + 0.1739 0.1446 0.1446 0.1292 0.0995 0.0995 0.0894 0.0811 0.0639 0.0698 + 0.0718 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22136.29920119 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.56372531 + PAW double counting = 86644.92791414 -88403.42327697 + entropy T*S EENTRO = 0.00064835 + eigenvalues EBANDS = -7388.63361470 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -355.75277868 eV + + energy without entropy = -355.75342703 energy(sigma->0) = -355.75299480 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 27) --------------------------------------- + + + POTLOK: cpu time 0.0954: real time 0.0961 + SETDIJ: cpu time 0.5103: real time 0.5124 + EDDIAG: cpu time 2.3005: real time 2.3216 + RMM-DIIS: cpu time 16.4440: real time 16.6005 + ORTHCH: cpu time 0.3903: real time 0.3938 + DOS: cpu time 0.0057: real time 0.0058 + CHARGE: cpu time 0.5892: real time 0.5945 + MIXING: cpu time 0.0080: real time 0.0081 + -------------------------------------------- + LOOP: cpu time 20.3433: real time 20.5326 + + eigenvalue-minimisations : 9796 + total energy-change (2. order) : 0.1748322E+00 (-0.1345889E-01) + number of electron 598.0000028 magnetization + augmentation part 257.8224152 magnetization + + Broyden mixing: + rms(total) = 0.76688E+00 rms(broyden)= 0.76682E+00 + rms(prec ) = 0.10847E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4859 + 2.6843 1.7955 1.1792 1.1792 0.7263 0.4914 0.4914 0.3516 0.2300 0.2300 + 0.1729 0.1729 0.1683 0.1315 0.1043 0.1017 0.1017 0.0852 0.0852 0.0639 + 0.0696 0.0734 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22140.36758024 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.69155681 + PAW double counting = 86631.75399345 -88389.07613715 + entropy T*S EENTRO = -0.00093938 + eigenvalues EBANDS = -7385.68986639 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -355.57794652 eV + + energy without entropy = -355.57700714 energy(sigma->0) = -355.57763339 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 28) --------------------------------------- + + + POTLOK: cpu time 0.0914: real time 0.0920 + SETDIJ: cpu time 0.5031: real time 0.5051 + EDDIAG: cpu time 2.2877: real time 2.3099 + RMM-DIIS: cpu time 16.8229: real time 17.0053 + ORTHCH: cpu time 0.3956: real time 0.4383 + DOS: cpu time 0.0024: real time 0.0024 + CHARGE: cpu time 0.6010: real time 0.6067 + MIXING: cpu time 0.0046: real time 0.0046 + -------------------------------------------- + LOOP: cpu time 20.7086: real time 20.9642 + + eigenvalue-minimisations : 9630 + total energy-change (2. order) :-0.2176190E-01 (-0.1373843E-01) + number of electron 598.0000027 magnetization + augmentation part 257.8549756 magnetization + + Broyden mixing: + rms(total) = 0.87335E+00 rms(broyden)= 0.87330E+00 + rms(prec ) = 0.12486E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4826 + 2.5506 1.9531 1.2010 1.2010 0.7415 0.5581 0.5581 0.3375 0.2966 0.2287 + 0.2287 0.1842 0.1580 0.1269 0.1269 0.1009 0.1009 0.0859 0.0859 0.0773 + 0.0696 0.0638 0.0638 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22141.73994051 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.71636258 + PAW double counting = 86614.36637375 -88370.98039788 + entropy T*S EENTRO = 0.00016953 + eigenvalues EBANDS = -7385.07330225 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -355.59970842 eV + + energy without entropy = -355.59987795 energy(sigma->0) = -355.59976493 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 29) --------------------------------------- + + + POTLOK: cpu time 0.0919: real time 0.0960 + SETDIJ: cpu time 0.5034: real time 0.5059 + EDDIAG: cpu time 2.4633: real time 2.4862 + RMM-DIIS: cpu time 16.5217: real time 16.6752 + ORTHCH: cpu time 0.3633: real time 0.3721 + DOS: cpu time 0.0023: real time 0.0023 + CHARGE: cpu time 0.5895: real time 0.5946 + MIXING: cpu time 0.0072: real time 0.0073 + -------------------------------------------- + LOOP: cpu time 20.5426: real time 20.7397 + + eigenvalue-minimisations : 9782 + total energy-change (2. order) : 0.5845636E-01 (-0.6041247E-02) + number of electron 598.0000029 magnetization + augmentation part 257.8319757 magnetization + + Broyden mixing: + rms(total) = 0.72728E+00 rms(broyden)= 0.72726E+00 + rms(prec ) = 0.10242E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4773 + 2.4324 2.0777 1.2187 1.2187 0.7705 0.6113 0.6113 0.3452 0.3452 0.2287 + 0.2287 0.1868 0.1586 0.1301 0.1177 0.1177 0.0985 0.0985 0.0905 0.0817 + 0.0817 0.0639 0.0694 0.0711 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22140.20753969 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.69191412 + PAW double counting = 86602.48570548 -88358.72988009 + entropy T*S EENTRO = -0.00183689 + eigenvalues EBANDS = -7386.89064136 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -355.54125206 eV + + energy without entropy = -355.53941517 energy(sigma->0) = -355.54063977 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 30) --------------------------------------- + + + POTLOK: cpu time 0.0960: real time 0.1012 + SETDIJ: cpu time 0.5056: real time 0.5075 + EDDIAG: cpu time 2.4135: real time 2.4348 + RMM-DIIS: cpu time 16.3434: real time 16.4994 + ORTHCH: cpu time 0.3688: real time 0.3772 + DOS: cpu time 0.0021: real time 0.0022 + CHARGE: cpu time 0.5768: real time 0.5815 + MIXING: cpu time 0.0078: real time 0.0079 + -------------------------------------------- + LOOP: cpu time 20.3140: real time 20.5117 + + eigenvalue-minimisations : 9656 + total energy-change (2. order) :-0.2890144E-01 (-0.6260356E-02) + number of electron 598.0000027 magnetization + augmentation part 257.9035268 magnetization + + Broyden mixing: + rms(total) = 0.82770E+00 rms(broyden)= 0.82766E+00 + rms(prec ) = 0.11820E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4837 + 2.5241 2.0711 1.2898 1.2898 0.7601 0.6977 0.6977 0.3826 0.3826 0.2289 + 0.2289 0.2242 0.1722 0.1438 0.1438 0.1329 0.1004 0.1004 0.0891 0.0838 + 0.0838 0.0639 0.0696 0.0723 0.0591 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22138.71238097 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.64531594 + PAW double counting = 86593.38368293 -88349.63020558 + entropy T*S EENTRO = 0.00022703 + eigenvalues EBANDS = -7388.36781923 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -355.57015350 eV + + energy without entropy = -355.57038052 energy(sigma->0) = -355.57022917 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 31) --------------------------------------- + + + POTLOK: cpu time 0.0973: real time 0.1054 + SETDIJ: cpu time 0.5004: real time 0.5021 + EDDIAG: cpu time 2.5788: real time 2.5991 + RMM-DIIS: cpu time 16.4468: real time 16.5971 + ORTHCH: cpu time 0.3633: real time 0.3779 + DOS: cpu time 0.0026: real time 0.0026 + CHARGE: cpu time 0.5854: real time 0.5904 + MIXING: cpu time 0.0053: real time 0.0053 + -------------------------------------------- + LOOP: cpu time 20.5798: real time 20.7800 + + eigenvalue-minimisations : 9537 + total energy-change (2. order) : 0.5018354E-01 (-0.3397654E-02) + number of electron 598.0000028 magnetization + augmentation part 257.8496310 magnetization + + Broyden mixing: + rms(total) = 0.70844E+00 rms(broyden)= 0.70843E+00 + rms(prec ) = 0.10060E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5007 + 2.8131 2.0033 1.4557 1.4557 0.7764 0.7764 0.6597 0.4575 0.3914 0.2925 + 0.2292 0.2292 0.1750 0.1619 0.1619 0.1282 0.1282 0.1008 0.1008 0.0866 + 0.0866 0.0801 0.0701 0.0704 0.0640 0.0643 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22138.67750030 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.65934002 + PAW double counting = 86584.28106006 -88340.08928026 + entropy T*S EENTRO = -0.00155420 + eigenvalues EBANDS = -7388.80306165 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -355.51996995 eV + + energy without entropy = -355.51841575 energy(sigma->0) = -355.51945189 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 32) --------------------------------------- + + + POTLOK: cpu time 0.0912: real time 0.0954 + SETDIJ: cpu time 0.5039: real time 0.5058 + EDDIAG: cpu time 2.3752: real time 2.3951 + RMM-DIIS: cpu time 16.1360: real time 16.3001 + ORTHCH: cpu time 0.3789: real time 0.4338 + DOS: cpu time 0.0019: real time 0.0029 + CHARGE: cpu time 0.5687: real time 0.5733 + MIXING: cpu time 0.0063: real time 0.0326 + -------------------------------------------- + LOOP: cpu time 20.0621: real time 20.3389 + + eigenvalue-minimisations : 9543 + total energy-change (2. order) : 0.2719164E-01 (-0.3368654E-02) + number of electron 598.0000028 magnetization + augmentation part 257.7316045 magnetization + + Broyden mixing: + rms(total) = 0.66173E+00 rms(broyden)= 0.66171E+00 + rms(prec ) = 0.95417E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5011 + 2.8487 2.0144 1.5624 1.5624 0.8214 0.8214 0.5696 0.5696 0.3985 0.3254 + 0.2292 0.2292 0.1791 0.1791 0.1641 0.1300 0.1300 0.1007 0.1007 0.0870 + 0.0870 0.0787 0.0639 0.0695 0.0742 0.0726 0.0604 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22139.75341773 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.70217924 + PAW double counting = 86576.26946772 -88331.75281328 + entropy T*S EENTRO = -0.00141459 + eigenvalues EBANDS = -7388.06780604 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -355.49277831 eV + + energy without entropy = -355.49136372 energy(sigma->0) = -355.49230678 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 33) --------------------------------------- + + + POTLOK: cpu time 0.0941: real time 0.1005 + SETDIJ: cpu time 0.5116: real time 0.5208 + EDDIAG: cpu time 2.4247: real time 2.5301 + RMM-DIIS: cpu time 15.8765: real time 16.0279 + ORTHCH: cpu time 0.4549: real time 0.4666 + DOS: cpu time 0.0023: real time 0.0023 + CHARGE: cpu time 0.5778: real time 0.5827 + MIXING: cpu time 0.0052: real time 0.0053 + -------------------------------------------- + LOOP: cpu time 19.9472: real time 20.2362 + + eigenvalue-minimisations : 9416 + total energy-change (2. order) : 0.4998567E-01 (-0.2657438E-02) + number of electron 598.0000028 magnetization + augmentation part 257.6256503 magnetization + + Broyden mixing: + rms(total) = 0.49199E+00 rms(broyden)= 0.49196E+00 + rms(prec ) = 0.69531E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5123 + 2.6681 1.9266 1.7823 1.7823 0.9433 0.9433 0.5918 0.5918 0.5016 0.3409 + 0.2740 0.2289 0.2289 0.1817 0.1527 0.1527 0.1343 0.1309 0.1007 0.1007 + 0.0867 0.0867 0.0812 0.0698 0.0715 0.0650 0.0638 0.0634 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22139.30545638 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.72067076 + PAW double counting = 86578.95518528 -88334.48980984 + entropy T*S EENTRO = -0.00348549 + eigenvalues EBANDS = -7388.43092334 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -355.44279264 eV + + energy without entropy = -355.43930715 energy(sigma->0) = -355.44163081 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 34) --------------------------------------- + + + POTLOK: cpu time 0.0944: real time 0.0983 + SETDIJ: cpu time 0.4996: real time 0.5013 + EDDIAG: cpu time 2.3107: real time 2.3311 + RMM-DIIS: cpu time 16.3102: real time 16.4792 + ORTHCH: cpu time 0.3866: real time 0.4015 + DOS: cpu time 0.0023: real time 0.0131 + CHARGE: cpu time 0.5901: real time 0.6298 + MIXING: cpu time 0.0056: real time 0.0108 + -------------------------------------------- + LOOP: cpu time 20.1996: real time 20.4663 + + eigenvalue-minimisations : 9474 + total energy-change (2. order) : 0.4248085E-01 (-0.3123282E-02) + number of electron 598.0000028 magnetization + augmentation part 257.6640358 magnetization + + Broyden mixing: + rms(total) = 0.33496E+00 rms(broyden)= 0.33493E+00 + rms(prec ) = 0.48107E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5406 + 3.1074 1.9138 1.9138 1.8239 1.0558 1.0558 0.6291 0.6291 0.5974 0.3682 + 0.3452 0.2289 0.2289 0.2461 0.1779 0.1513 0.1513 0.1348 0.1288 0.1007 + 0.1007 0.0867 0.0867 0.0810 0.0698 0.0713 0.0639 0.0654 0.0624 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22137.21500306 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.70540889 + PAW double counting = 86595.26335599 -88351.18761723 + entropy T*S EENTRO = -0.00457105 + eigenvalues EBANDS = -7390.07291171 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -355.40031179 eV + + energy without entropy = -355.39574074 energy(sigma->0) = -355.39878811 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 35) --------------------------------------- + + + POTLOK: cpu time 0.0944: real time 0.1074 + SETDIJ: cpu time 0.5025: real time 0.5130 + EDDIAG: cpu time 2.3186: real time 2.3606 + RMM-DIIS: cpu time 16.4146: real time 16.5799 + ORTHCH: cpu time 0.3769: real time 0.3856 + DOS: cpu time 0.0022: real time 0.0022 + CHARGE: cpu time 0.5767: real time 0.5818 + MIXING: cpu time 0.0050: real time 0.0051 + -------------------------------------------- + LOOP: cpu time 20.2908: real time 20.5346 + + eigenvalue-minimisations : 9630 + total energy-change (2. order) : 0.2766491E-01 (-0.3676513E-02) + number of electron 598.0000028 magnetization + augmentation part 257.4189682 magnetization + + Broyden mixing: + rms(total) = 0.68728E-01 rms(broyden)= 0.68426E-01 + rms(prec ) = 0.93412E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5355 + 3.1190 1.9586 1.9586 1.6156 1.1309 1.1309 0.6381 0.6381 0.6166 0.3647 + 0.3647 0.2289 0.2289 0.2689 0.2689 0.1788 0.1515 0.1515 0.1344 0.1289 + 0.1007 0.1007 0.0867 0.0867 0.0810 0.0698 0.0713 0.0639 0.0654 0.0623 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22139.20668158 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.82425202 + PAW double counting = 86606.87403876 -88363.08927979 + entropy T*S EENTRO = -0.00559520 + eigenvalues EBANDS = -7387.88040747 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -355.37264688 eV + + energy without entropy = -355.36705168 energy(sigma->0) = -355.37078181 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 36) --------------------------------------- + + + POTLOK: cpu time 0.0906: real time 0.0954 + SETDIJ: cpu time 0.5156: real time 0.5175 + EDDIAG: cpu time 2.3122: real time 2.3332 + RMM-DIIS: cpu time 15.5563: real time 15.7178 + ORTHCH: cpu time 0.3754: real time 0.4031 + DOS: cpu time 0.0021: real time 0.0041 + CHARGE: cpu time 0.5751: real time 0.5798 + MIXING: cpu time 0.0062: real time 0.0223 + -------------------------------------------- + LOOP: cpu time 19.4334: real time 19.6733 + + eigenvalue-minimisations : 9136 + total energy-change (2. order) :-0.1298408E-03 (-0.1895554E-02) + number of electron 598.0000028 magnetization + augmentation part 257.3701637 magnetization + + Broyden mixing: + rms(total) = 0.36543E-01 rms(broyden)= 0.36524E-01 + rms(prec ) = 0.48228E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5594 + 2.6735 2.6735 2.1930 1.4913 1.4913 0.7910 0.7910 0.6396 0.6396 0.5594 + 0.4914 0.3362 0.3362 0.2289 0.2289 0.2445 0.1786 0.1513 0.1513 0.1345 + 0.1289 0.1007 0.1007 0.0867 0.0867 0.0810 0.0698 0.0713 0.0639 0.0654 + 0.0623 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22139.71833235 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.85221047 + PAW double counting = 86609.63541598 -88365.92488022 + entropy T*S EENTRO = -0.00564408 + eigenvalues EBANDS = -7387.32257290 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -355.37277672 eV + + energy without entropy = -355.36713264 energy(sigma->0) = -355.37089536 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 37) --------------------------------------- + + + POTLOK: cpu time 0.0914: real time 0.1000 + SETDIJ: cpu time 0.5053: real time 0.5071 + EDDIAG: cpu time 2.4016: real time 2.4842 + RMM-DIIS: cpu time 16.3053: real time 16.4472 + ORTHCH: cpu time 0.4015: real time 0.4160 + DOS: cpu time 0.0028: real time 0.0028 + CHARGE: cpu time 0.5965: real time 0.6015 + MIXING: cpu time 0.0058: real time 0.0058 + -------------------------------------------- + LOOP: cpu time 20.3102: real time 20.5648 + + eigenvalue-minimisations : 8733 + total energy-change (2. order) :-0.8775078E-03 (-0.6685043E-03) + number of electron 598.0000028 magnetization + augmentation part 257.4065545 magnetization + + Broyden mixing: + rms(total) = 0.42041E-01 rms(broyden)= 0.42039E-01 + rms(prec ) = 0.57999E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5769 + 2.8198 2.8198 1.8890 1.6021 1.6021 0.9575 0.9575 0.7974 0.6263 0.6263 + 0.5042 0.3974 0.3355 0.2876 0.2289 0.2289 0.2478 0.1786 0.1513 0.1513 + 0.1345 0.1289 0.1007 0.1007 0.0867 0.0867 0.0810 0.0698 0.0713 0.0639 + 0.0654 0.0623 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22138.90981311 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.83008584 + PAW double counting = 86617.90964990 -88374.56706692 + entropy T*S EENTRO = -0.00582973 + eigenvalues EBANDS = -7387.74170658 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -355.37365423 eV + + energy without entropy = -355.36782450 energy(sigma->0) = -355.37171098 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 38) --------------------------------------- + + + POTLOK: cpu time 0.0910: real time 0.0951 + SETDIJ: cpu time 0.5121: real time 0.5143 + EDDIAG: cpu time 2.2942: real time 2.3165 + RMM-DIIS: cpu time 14.5373: real time 14.6952 + ORTHCH: cpu time 0.3769: real time 0.4032 + DOS: cpu time 0.0023: real time 0.0067 + CHARGE: cpu time 0.5768: real time 0.6204 + MIXING: cpu time 0.0059: real time 0.0107 + -------------------------------------------- + LOOP: cpu time 18.3966: real time 18.6635 + + eigenvalue-minimisations : 8503 + total energy-change (2. order) : 0.9809347E-04 (-0.4982431E-03) + number of electron 598.0000028 magnetization + augmentation part 257.3597636 magnetization + + Broyden mixing: + rms(total) = 0.26723E-01 rms(broyden)= 0.26711E-01 + rms(prec ) = 0.35717E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6000 + 3.0300 3.0300 1.8727 1.8727 1.4406 1.1127 1.1127 0.7364 0.7364 0.6120 + 0.6120 0.3923 0.3923 0.3395 0.2289 0.2289 0.2708 0.2461 0.1786 0.1513 + 0.1513 0.1345 0.1289 0.1007 0.1007 0.0867 0.0867 0.0810 0.0698 0.0713 + 0.0639 0.0654 0.0623 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22139.59087378 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.85422643 + PAW double counting = 86618.50215013 -88375.07732815 + entropy T*S EENTRO = -0.00555145 + eigenvalues EBANDS = -7387.16720569 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -355.37355614 eV + + energy without entropy = -355.36800468 energy(sigma->0) = -355.37170565 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 39) --------------------------------------- + + + POTLOK: cpu time 0.0926: real time 0.1051 + SETDIJ: cpu time 0.5083: real time 0.5182 + EDDIAG: cpu time 2.3360: real time 2.3805 + RMM-DIIS: cpu time 14.2634: real time 14.4070 + ORTHCH: cpu time 0.3649: real time 0.3734 + DOS: cpu time 0.0023: real time 0.0023 + CHARGE: cpu time 0.5805: real time 0.5859 + MIXING: cpu time 0.0057: real time 0.0057 + -------------------------------------------- + LOOP: cpu time 18.1535: real time 18.3768 + + eigenvalue-minimisations : 8327 + total energy-change (2. order) :-0.2101675E-05 (-0.2494259E-03) + number of electron 598.0000028 magnetization + augmentation part 257.3654774 magnetization + + Broyden mixing: + rms(total) = 0.10674E-01 rms(broyden)= 0.10666E-01 + rms(prec ) = 0.14121E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6069 + 2.9477 2.9477 1.9705 1.9705 1.5011 1.1487 1.1487 0.7822 0.7822 0.6108 + 0.6108 0.5569 0.4425 0.3756 0.3347 0.2289 0.2289 0.2674 0.2467 0.1786 + 0.1513 0.1513 0.1345 0.1289 0.1007 0.1007 0.0867 0.0867 0.0810 0.0698 + 0.0713 0.0639 0.0654 0.0623 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22139.79815152 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.85334932 + PAW double counting = 86616.76669717 -88373.18437651 + entropy T*S EENTRO = -0.00572310 + eigenvalues EBANDS = -7387.11637997 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -355.37355824 eV + + energy without entropy = -355.36783513 energy(sigma->0) = -355.37165054 + + 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SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -355.37383073 eV + + energy without entropy= -355.36813127 energy(sigma->0) = -355.37193091 + + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.6198: real time 0.6242 + + +-------------------------------------------------------------------------------------------------------- + + + LOOP+: cpu time 875.3798: real time 885.7535 + 4ORBIT: cpu time 0.0000: real time 0.0000 + + total amount of memory used by VASP MPI-rank0 153862. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 19725. kBytes + fftplans : 8164. kBytes + grid : 32576. kBytes + one-center: 360. kBytes + wavefun : 63037. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 883.393 + User time (sec): 870.730 + System time (sec): 12.663 + Elapsed time (sec): 894.535 + + Maximum memory used (kb): 264068. + Average memory used (kb): N/A + + Minor page faults: 91473 + Major page faults: 44285 + Voluntary context switches: 2604 diff --git a/tests/poscars/poscar_ref_oh.py b/tests/poscars/poscar_ref_oh.py index 23bab644f..39299ff88 100644 --- a/tests/poscars/poscar_ref_oh.py +++ b/tests/poscars/poscar_ref_oh.py @@ -1,38 +1,52 @@ +from __future__ import annotations + import numpy as np -class TestPOSCARoh : +class TestPOSCARoh: def test_atom_numbs(self): - self.assertEqual(self.system.data['atom_numbs'], [1,1]) + self.assertEqual(self.system.data["atom_numbs"], [1, 1]) def test_atom_names(self): - self.assertEqual(self.system.data['atom_names'], ['O','H']) + self.assertEqual(self.system.data["atom_names"], ["O", "H"]) def test_atom_types(self): - self.assertEqual(self.system.data['atom_types'][0], 0) - self.assertEqual(self.system.data['atom_types'][1], 1) + self.assertEqual(self.system.data["atom_types"][0], 0) + self.assertEqual(self.system.data["atom_types"][1], 1) def test_orig(self): - for d0 in range(3) : - self.assertEqual(self.system.data['orig'][d0], 0) + for d0 in range(3): + self.assertEqual(self.system.data["orig"][d0], 0) def test_cell(self): - ovito_cell = np.array([[2.5243712, 0.0000000, 0.0000000], - [1.2621856, 2.0430257, 0.0000000], - [1.2874292, 0.7485898, 2.2254033]]) - for ii in range(3) : - for jj in range(3) : - self.assertAlmostEqual(self.system.data['cells'][0][ii][jj], - ovito_cell[ii][jj], - places = 6, - msg = 'cell[%d][%d] failed' % (ii,jj)) - - def test_frame(self): - ovito_posis = np.array([[0, 0, 0], - [1.2621856, 0.7018028, 0.5513885]]) - for ii in range(2) : - for jj in range(3) : - self.assertAlmostEqual(self.system.data['coords'][0][ii][jj], - ovito_posis[ii][jj], - places = 6, - msg = 'posis[%d][%d] failed' % (ii,jj)) + ovito_cell = np.array( + [ + [2.5243712, 0.0000000, 0.0000000], + [1.2621856, 2.0430257, 0.0000000], + [1.2874292, 0.7485898, 2.2254033], + ] + ) + for ii in range(3): + for jj in range(3): + self.assertAlmostEqual( + self.system.data["cells"][0][ii][jj], + ovito_cell[ii][jj], + places=6, + msg="cell[%d][%d] failed" % (ii, jj), # noqa: UP031 + ) + + def test_frame(self): + if hasattr(self, "unwrap") and self.unwrap is True: + ovito_posis = np.array( + [[5.0739861, 2.7916155, 2.2254033], [6.3361717, 3.4934183, 2.7767918]] + ) + else: + ovito_posis = np.array([[0, 0, 0], [1.2621856, 0.7018028, 0.5513885]]) + for ii in range(2): + for jj in range(3): + self.assertAlmostEqual( + self.system.data["coords"][0][ii][jj], + ovito_posis[ii][jj], + places=6, + msg="posis[%d][%d] failed" % (ii, jj), # noqa: UP031 + ) diff --git a/tests/poscars/test_lammps_dump_s_su.py b/tests/poscars/test_lammps_dump_s_su.py new file mode 100644 index 000000000..967c767aa --- /dev/null +++ b/tests/poscars/test_lammps_dump_s_su.py @@ -0,0 +1,29 @@ +from __future__ import annotations + +import os +import unittest + +from context import dpdata +from poscars.poscar_ref_oh import TestPOSCARoh + + +class TestDump(unittest.TestCase, TestPOSCARoh): + def setUp(self): + self.system = dpdata.System( + os.path.join("poscars", "conf_s_su.dump"), type_map=["O", "H"] + ) + + +class TestDump2(unittest.TestCase, TestPOSCARoh): + def setUp(self): + self.tmp_system = dpdata.System( + os.path.join("poscars", "conf_s_su.dump"), type_map=["O", "H"] + ) + self.system = self.tmp_system.sub_system([1]) + + def test_nframes(self): + self.assertEqual(self.tmp_system.get_nframes(), 2) + + +if __name__ == "__main__": + unittest.main() diff --git a/tests/poscars/vasprun.h2o.md.conv.xml b/tests/poscars/vasprun.h2o.md.conv.xml new file mode 100644 index 000000000..4f422ee0d --- /dev/null +++ b/tests/poscars/vasprun.h2o.md.conv.xml @@ -0,0 +1,1753 @@ + + + + vasp + 5.4.4.18Apr17-6-g9f103f2a35 + (build Sep 18 2018 16:57:57) complex parallel + LinuxIFC + 2019 04 10 + 04:05:36 + + + a + fast + 4 + 0 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b/tests/psi4/psi4.out new file mode 100644 index 000000000..bafdcd4a7 --- /dev/null +++ b/tests/psi4/psi4.out @@ -0,0 +1,549 @@ + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.6.1 release + + Git: Rev {HEAD} 5b9f6e3 + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, and A. Jiang + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Saturday, 10 December 2022 09:13AM + + Process ID: 4075549 + Host: exp-2-41 + PSIDATADIR: /home/njzjz/anaconda3/envs/p4env/share/psi4 + Memory: 500.0 MiB + Threads: 1 + + ==> Input File <== + +-------------------------------------------------------------------------- +molecule { +C -2.048123 8.737055 18.514156 +C -4.662446 9.798136 17.933256 +H -1.010928 7.930652 16.895966 +H -2.425558 7.214861 19.887138 +H -0.843649 10.172359 19.427254 +H -6.115021 8.325339 17.677330 +H -4.535513 10.918460 16.180138 +H -5.257615 11.056429 19.484720 +0 1 +unit bohr +} +set basis def2-TZVPPD +set gradient_write on +G, wfn = gradient("WB97M-D3BJ", return_wfn=True) +wfn.energy() +wfn.gradient().print_out()-------------------------------------------------------------------------- + +Scratch directory: /scratch/njzjz/job_17958150/ +gradient() will perform analytic gradient computation. + +*** tstart() called on exp-2-41 +*** at Sat Dec 10 09:13:42 2022 + + => Loading Basis Set <= + + Name: DEF2-TZVPPD + Role: ORBITAL + Keyword: BASIS + atoms 1-2 entry C line 144 file /home/njzjz/anaconda3/envs/p4env/share/psi4/basis/def2-tzvppd.gbs + atoms 3-8 entry H line 14 file /home/njzjz/anaconda3/envs/p4env/share/psi4/basis/def2-tzvppd.gbs + + => WB97M-D3BJ: Empirical Dispersion <= + + Grimme's -D3 (BJ-damping) Dispersion Correction + Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 + Parametrisation from: A. Najib, L. Goerigk, J. Comput. Theory Chem.,14, 5725, 2018 + + s6 = 1.000000 + s8 = 0.390800 + a1 = 0.566000 + a2 = 3.128000 + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RKS Reference + 1 Threads, 500 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C 1.309059187335 -0.530960676560 0.283395850372 12.000000000000 + C -1.305263812665 0.530120323440 -0.297504149628 12.000000000000 + H 2.346254187335 -1.337363676560 -1.334794149628 1.007825032230 + H 0.931624187335 -2.053154676560 1.656377850372 1.007825032230 + H 2.513533187335 0.904343323440 1.196493850372 1.007825032230 + H -2.757838812665 -0.942676676560 -0.553430149628 1.007825032230 + H -1.178330812665 1.650444323440 -2.050622149628 1.007825032230 + H -1.900432812665 1.788413323440 1.253959850372 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 2.61492 B = 0.67176 C = 0.67128 [cm^-1] + Rotational constants: A = 78393.23592 B = 20138.72637 C = 20124.39598 [MHz] + Nuclear repulsion = 42.114432251814023 + + Charge = 0 + Multiplicity = 1 + Electrons = 18 + Nalpha = 9 + Nbeta = 9 + + ==> Algorithm <== + + SCF Algorithm Type is DF. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-08 + Density threshold = 1.00e-08 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: DEF2-TZVPPD + Blend: DEF2-TZVPPD + Number of shells: 68 + Number of basis functions: 176 + Number of Cartesian functions: 194 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFT Potential <== + + => LibXC <= + + Version 5.1.5 + S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) + + => Composite Functional: WB97M-D3BJ <= + + wB97M-V with D3(BJ) instead of VV10 dispersion + + A. Najib, L. Goerigk, J. Comput. Theory Chem.,14, 5725, 2018 + N. Mardirossian, M. Head-Gordon, J. Chem. Phys. 144, 214110, 2016 + + + Deriv = 1 + GGA = TRUE + Meta = TRUE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange-Correlation Functionals <= + + 1.0000 wB97M-V exchange-correlation functional + + => Exact (HF) Exchange <= + + 0.8500 HF,LR [omega = 0.3000] + 0.1500 HF + + => LibXC Density Thresholds <== + + XC_HYB_MGGA_XC_WB97M_V: 1.00E-13 + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = NONE + Nuclear Scheme = TREUTLER + + Blocking Scheme = OCTREE + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 75 + Spherical Points = 302 + Total Points = 174231 + Total Blocks = 1336 + Max Points = 256 + Max Functions = 176 + Weights Tolerance = 1.00E-15 + + => Loading Basis Set <= + + Name: (DEF2-TZVPPD AUX) + Role: JKFIT + Keyword: DF_BASIS_SCF + atoms 1-2 entry C line 198 file /home/njzjz/anaconda3/envs/p4env/share/psi4/basis/def2-universal-jkfit.gbs + atoms 3-8 entry H line 18 file /home/njzjz/anaconda3/envs/p4env/share/psi4/basis/def2-universal-jkfit.gbs + + ==> Integral Setup <== + + DFHelper Memory: AOs need 0.186 GiB; user supplied 0.186 GiB. Using in-core AOs. + + ==> MemDFJK: Density-Fitted J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: Yes + Omega: 3.000E-01 + OpenMP threads: 1 + Memory [MiB]: 190 + Algorithm: Core + Schwarz Cutoff: 1E-12 + Mask sparsity (%): 0.0065 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVPPD AUX) + Blend: DEF2-UNIVERSAL-JKFIT + Number of shells: 86 + Number of basis functions: 258 + Number of Cartesian functions: 298 + Spherical Harmonics?: true + Max angular momentum: 4 + + Cached 8.4% of DFT collocation blocks in 0.165 [GiB]. + + Minimum eigenvalue in the overlap matrix is 1.6743889872E-05. + Reciprocal condition number of the overlap matrix is 1.3935089665E-06. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 176 176 + ------------------------- + Total 176 176 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @DF-RKS iter SAD: -79.28992761806539 -7.92899e+01 0.00000e+00 + @DF-RKS iter 1: -79.67766568691725 -3.87738e-01 3.47782e-03 DIIS/ADIIS + @DF-RKS iter 2: -79.75816627738935 -8.05006e-02 2.66336e-03 DIIS/ADIIS + @DF-RKS iter 3: -79.86799006059530 -1.09824e-01 1.31950e-04 DIIS/ADIIS + @DF-RKS iter 4: -79.86851631941872 -5.26259e-04 3.15890e-05 DIIS + @DF-RKS iter 5: -79.86854815436648 -3.18349e-05 5.34471e-06 DIIS + @DF-RKS iter 6: -79.86854928519799 -1.13083e-06 7.04641e-07 DIIS + @DF-RKS iter 7: -79.86854931592435 -3.07264e-08 1.22071e-07 DIIS + @DF-RKS iter 8: -79.86854931651604 -5.91683e-10 4.97847e-08 DIIS + @DF-RKS iter 9: -79.86854931656264 -4.65974e-11 1.14257e-08 DIIS + @DF-RKS iter 10: -79.86854931656606 -3.42482e-12 1.80398e-09 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Electrons on quadrature grid: + Ntotal = 18.0000127756 ; deviation = 1.278e-05 + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -10.334126 2A -10.333729 3A -0.875736 + 4A -0.726393 5A -0.543563 6A -0.542017 + 7A -0.469628 8A -0.441635 9A -0.432885 + + Virtual: + + 10A 0.045316 11A 0.065512 12A 0.109548 + 13A 0.110094 14A 0.133878 15A 0.135749 + 16A 0.153144 17A 0.168647 18A 0.170387 + 19A 0.200953 20A 0.215127 21A 0.217926 + 22A 0.244649 23A 0.250721 24A 0.263767 + 25A 0.282711 26A 0.286959 27A 0.305733 + 28A 0.317522 29A 0.324458 30A 0.335664 + 31A 0.352086 32A 0.354271 33A 0.370013 + 34A 0.372250 35A 0.374795 36A 0.385099 + 37A 0.410674 38A 0.413507 39A 0.415273 + 40A 0.440023 41A 0.444402 42A 0.462684 + 43A 0.466197 44A 0.474520 45A 0.495234 + 46A 0.496664 47A 0.513014 48A 0.619717 + 49A 0.627507 50A 0.655424 51A 0.689718 + 52A 0.706969 53A 0.721094 54A 0.742198 + 55A 0.748018 56A 0.749627 57A 0.752230 + 58A 0.786391 59A 0.789003 60A 0.821353 + 61A 0.918116 62A 0.925919 63A 0.967642 + 64A 0.991853 65A 1.087734 66A 1.114006 + 67A 1.167096 68A 1.170033 69A 1.183356 + 70A 1.195247 71A 1.214751 72A 1.237566 + 73A 1.302182 74A 1.333099 75A 1.363925 + 76A 1.393038 77A 1.406261 78A 1.436580 + 79A 1.556664 80A 1.558475 81A 1.583158 + 82A 1.619032 83A 1.627605 84A 1.634514 + 85A 1.663730 86A 1.679034 87A 1.693637 + 88A 1.704871 89A 1.885641 90A 1.917077 + 91A 2.023709 92A 2.053746 93A 2.136997 + 94A 2.301575 95A 2.355002 96A 2.613456 + 97A 2.677037 98A 2.694888 99A 2.755999 + 100A 2.773010 101A 2.788802 102A 2.836255 + 103A 2.840682 104A 2.916091 105A 2.963365 + 106A 2.979641 107A 2.991705 108A 3.039915 + 109A 3.052744 110A 3.129687 111A 3.137876 + 112A 3.147850 113A 3.155208 114A 3.244080 + 115A 3.259555 116A 3.294333 117A 3.314367 + 118A 3.342167 119A 3.422823 120A 3.431515 + 121A 3.533123 122A 3.564563 123A 3.588110 + 124A 3.627788 125A 3.640406 126A 3.679402 + 127A 3.713545 128A 3.739019 129A 3.864460 + 130A 3.875511 131A 3.937208 132A 3.974559 + 133A 3.998605 134A 4.017810 135A 4.093466 + 136A 4.111754 137A 4.123870 138A 4.160962 + 139A 4.181011 140A 4.207929 141A 4.216245 + 142A 4.244307 143A 4.248379 144A 4.336607 + 145A 4.362675 146A 4.386331 147A 4.416730 + 148A 4.535234 149A 4.558945 150A 4.609936 + 151A 4.655039 152A 4.693997 153A 4.717652 + 154A 4.892855 155A 4.913920 156A 4.939741 + 157A 4.952953 158A 5.012049 159A 5.070396 + 160A 5.246373 161A 5.293864 162A 5.347947 + 163A 5.357896 164A 5.364785 165A 5.373530 + 166A 5.390169 167A 5.418753 168A 5.480380 + 169A 5.558268 170A 5.620145 171A 5.692490 + 172A 5.711134 173A 5.756651 174A 5.791996 + 175A 23.799935 176A 23.927837 + + Final Occupation by Irrep: + A + DOCC [ 9 ] + + @DF-RKS Final Energy: -79.86854931656606 + + => Energetics <= + + Nuclear Repulsion Energy = 42.1144322518140228 + One-Electron Energy = -189.0217292834274190 + Two-Electron Energy = 75.8975285315186738 + DFT Exchange-Correlation Energy = -8.8527898464713530 + Empirical Dispersion Energy = -0.0059909700000000 + VV10 Nonlocal Energy = 0.0000000000000000 + Total Energy = -79.8685493165660603 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : 0.0200295 -0.0224186 -0.0023891 + Dipole Y : -0.0036566 0.0049638 0.0013072 + Dipole Z : -0.0746146 0.0833353 0.0087207 + Magnitude : 0.0091361 + + ------------------------------------------------------------------------------------ + +*** tstop() called on exp-2-41 at Sat Dec 10 09:14:39 2022 +Module time: + user time = 55.28 seconds = 0.92 minutes + system time = 0.33 seconds = 0.01 minutes + total time = 57 seconds = 0.95 minutes +Total time: + user time = 55.28 seconds = 0.92 minutes + system time = 0.33 seconds = 0.01 minutes + total time = 57 seconds = 0.95 minutes + +*** tstart() called on exp-2-41 +*** at Sat Dec 10 09:14:39 2022 + + + ------------------------------------------------------------ + SCF GRAD + Rob Parrish, Justin Turney, + Andy Simmonett, and Alex Sokolov + ------------------------------------------------------------ + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C 1.309059187335 -0.530960676560 0.283395850372 12.000000000000 + C -1.305263812665 0.530120323440 -0.297504149628 12.000000000000 + H 2.346254187335 -1.337363676560 -1.334794149628 1.007825032230 + H 0.931624187335 -2.053154676560 1.656377850372 1.007825032230 + H 2.513533187335 0.904343323440 1.196493850372 1.007825032230 + H -2.757838812665 -0.942676676560 -0.553430149628 1.007825032230 + H -1.178330812665 1.650444323440 -2.050622149628 1.007825032230 + H -1.900432812665 1.788413323440 1.253959850372 1.007825032230 + + Nuclear repulsion = 42.114432251814023 + + ==> Basis Set <== + + Basis Set: DEF2-TZVPPD + Blend: DEF2-TZVPPD + Number of shells: 68 + Number of basis functions: 176 + Number of Cartesian functions: 194 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> DFJKGrad: Density-Fitted SCF Gradients <== + + Gradient: 1 + J tasked: Yes + K tasked: Yes + wK tasked: Yes + Omega: 3.000E-01 + OpenMP threads: 1 + Integrals threads: 1 + Memory [MiB]: 375 + Schwarz Cutoff: 1E-12 + Fitting Condition: 1E-10 + + => Auxiliary Basis Set <= + + Basis Set: (DEF2-TZVPPD AUX) + Blend: DEF2-UNIVERSAL-JKFIT + Number of shells: 86 + Number of basis functions: 258 + Number of Cartesian functions: 298 + Spherical Harmonics?: true + Max angular momentum: 4 + + ==> DFT Potential <== + + => LibXC <= + + Version 5.1.5 + S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) + + => Composite Functional: WB97M-D3BJ <= + + wB97M-V with D3(BJ) instead of VV10 dispersion + + A. Najib, L. Goerigk, J. Comput. Theory Chem.,14, 5725, 2018 + N. Mardirossian, M. Head-Gordon, J. Chem. Phys. 144, 214110, 2016 + + + Deriv = 1 + GGA = TRUE + Meta = TRUE + + Exchange Hybrid = TRUE + MP2 Hybrid = FALSE + + => Exchange-Correlation Functionals <= + + 1.0000 wB97M-V exchange-correlation functional + + => Exact (HF) Exchange <= + + 0.8500 HF,LR [omega = 0.3000] + 0.1500 HF + + => LibXC Density Thresholds <== + + XC_HYB_MGGA_XC_WB97M_V: 1.00E-13 + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = NONE + Nuclear Scheme = TREUTLER + + Blocking Scheme = OCTREE + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 75 + Spherical Points = 302 + Total Points = 174231 + Total Blocks = 1336 + Max Points = 256 + Max Functions = 176 + Weights Tolerance = 1.00E-15 + + + -Total Gradient: + Atom X Y Z + ------ ----------------- ----------------- ----------------- + 1 0.001895773784 0.011781866898 -0.015170522698 + 2 -0.000546756434 -0.012395177679 0.012855204444 + 3 0.008623824979 -0.004386034056 -0.005762912894 + 4 -0.013730630020 -0.003687033163 0.003133079806 + 5 0.004399576588 0.007252138017 0.005168262011 + 6 -0.008316925113 -0.006142832108 -0.000486968302 + 7 0.007554932585 0.001672379716 -0.007775590500 + 8 0.000118796203 0.005904507716 0.008042064203 + + +*** tstop() called on exp-2-41 at Sat Dec 10 09:14:47 2022 +Module time: + user time = 8.05 seconds = 0.13 minutes + system time = 0.04 seconds = 0.00 minutes + total time = 8 seconds = 0.13 minutes +Total time: + user time = 63.34 seconds = 1.06 minutes + system time = 0.37 seconds = 0.01 minutes + total time = 65 seconds = 1.08 minutes + ## Total Gradient (Symmetry 0) ## + Irrep: 1 Size: 8 x 3 + + 1 2 3 + + 1 0.00189577378438 0.01178186689846 -0.01517052269765 + 2 -0.00054675643432 -0.01239517767892 0.01285520444405 + 3 0.00862382497882 -0.00438603405641 -0.00576291289370 + 4 -0.01373063001962 -0.00368703316336 0.00313307980576 + 5 0.00439957658795 0.00725213801722 0.00516826201141 + 6 -0.00831692511314 -0.00614283210761 -0.00048696830158 + 7 0.00755493258543 0.00167237971637 -0.00777559049988 + 8 0.00011879620295 0.00590450771644 0.00804206420271 + + + + + Psi4 stopped on: Saturday, 10 December 2022 09:14AM + Psi4 wall time for execution: 0:01:04.42 + +*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/tests/pwmat/MOVEMENT_1 b/tests/pwmat/MOVEMENT_1 new file mode 100644 index 000000000..94db8a209 --- /dev/null +++ b/tests/pwmat/MOVEMENT_1 @@ -0,0 +1,764 @@ + 72 atoms,Iteration (fs) = 0.1000000000E+01, Etot,Ep,Ek (eV) = -0.3576772281E+06 -0.3576828045E+06 0.5576424390E+01, SCF = 6 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1000000000E+01 0.59918E+03 0.30000E+03 0.59918E+03 0.10000E+03 0.59918E+03 + TOTAL MOMENTUM + 0.78114E+00 -0.73795E+00 0.32709E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.1230339822E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.734547E+03 -0.240455E+00 -0.244180E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.240469E+00 0.734396E+03 -0.246855E+00 + 0.0000000000E+00 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-0.3576827850E+06 0.5422068893E+01, SCF = 4 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.2000000000E+01 0.58260E+03 0.30000E+03 0.59089E+03 0.10000E+03 0.11818E+04 + TOTAL MOMENTUM + 0.77192E+00 -0.72890E+00 0.32318E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.2392474976E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.733467E+03 -0.250831E+00 -0.234147E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.250814E+00 0.733428E+03 -0.242704E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.234152E+00 -0.242715E+00 0.733435E+03 + Pressure Internal(Hartree/bohr^3) + -0.4672839059E-02 0.1597965426E-05 0.1491744144E-05 + 0.1597965426E-05 -0.4672590095E-02 0.1546277052E-05 + 0.1491744144E-05 0.1546277052E-05 -0.4672635574E-02 + 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-0.1678490738E+04 0.1899953403E+02 + 29 0.1661534814E+03 -0.1678344097E+04 0.1899967627E+02 + 29 0.1661488980E+03 -0.1678539092E+04 0.1900005051E+02 + 29 0.1661596490E+03 -0.1678517598E+04 0.1900061630E+02 + 29 0.1661477026E+03 -0.1678458577E+04 0.1899929172E+02 + 29 0.1661555853E+03 -0.1678638340E+04 0.1900082964E+02 + 29 0.1661513394E+03 -0.1678409995E+04 0.1899974299E+02 + 29 0.1661547829E+03 -0.1678470868E+04 0.1900023485E+02 + 29 0.1661556855E+03 -0.1678382603E+04 0.1899950196E+02 + 29 0.1661574560E+03 -0.1678505733E+04 0.1900021879E+02 + 29 0.1661659392E+03 -0.1678585930E+04 0.1900121022E+02 + 29 0.1661557123E+03 -0.1678458241E+04 0.1900017677E+02 + 29 0.1661510277E+03 -0.1678432274E+04 0.1899953398E+02 + 29 0.1661533011E+03 -0.1678583473E+04 0.1900004658E+02 + 29 0.1661589525E+03 -0.1678490403E+04 0.1900035855E+02 + 29 0.1661532642E+03 -0.1678428981E+04 0.1899960158E+02 + 29 0.1661583046E+03 -0.1678460920E+04 0.1900019043E+02 + 29 0.1661556481E+03 -0.1678474420E+04 0.1899981486E+02 + 29 0.1661555360E+03 -0.1678494705E+04 0.1900029869E+02 + 29 0.1661522436E+03 -0.1678562651E+04 0.1900014997E+02 + 29 0.1661512444E+03 -0.1678436065E+04 0.1899908172E+02 + 29 0.1661626075E+03 -0.1678477346E+04 0.1900099110E+02 + 29 0.1661529490E+03 -0.1678424897E+04 0.1899973145E+02 + 29 0.1661572528E+03 -0.1678472943E+04 0.1900026318E+02 + 29 0.1661583373E+03 -0.1678421647E+04 0.1900040195E+02 + 29 0.1661524317E+03 -0.1678420740E+04 0.1899997518E+02 + 29 0.1661458209E+03 -0.1678379911E+04 0.1899909606E+02 + 29 0.1661521376E+03 -0.1678598315E+04 0.1900063235E+02 + 29 0.1661567211E+03 -0.1678469362E+04 0.1900043914E+02 + 29 0.1661583095E+03 -0.1678457874E+04 0.1900045336E+02 + 29 0.1661518276E+03 -0.1678475057E+04 0.1899989970E+02 + 29 0.1661513379E+03 -0.1678595630E+04 0.1900016675E+02 + 29 0.1661488267E+03 -0.1678453240E+04 0.1899969984E+02 + 29 0.1661572570E+03 -0.1678593666E+04 0.1900074466E+02 + 29 0.1661519060E+03 -0.1678394183E+04 0.1899938844E+02 + 29 0.1661561654E+03 -0.1678476024E+04 0.1900030371E+02 + 29 0.1661562376E+03 -0.1678498266E+04 0.1899995499E+02 + 29 0.1661520302E+03 -0.1678499483E+04 0.1899991136E+02 + 29 0.1661580206E+03 -0.1678412103E+04 0.1900005913E+02 + 29 0.1661551952E+03 -0.1678410272E+04 0.1900018123E+02 + 29 0.1661549404E+03 -0.1678500915E+04 0.1900030288E+02 + 29 0.1661469533E+03 -0.1678551143E+04 0.1899963399E+02 + 29 0.1661575298E+03 -0.1678508699E+04 0.1900073685E+02 + 29 0.1661572974E+03 -0.1678423313E+04 0.1899972460E+02 + 29 0.1661518791E+03 -0.1678508949E+04 0.1900000480E+02 + ------------------------------------------------- \ No newline at end of file diff --git a/tests/pwmat/config_ref_ch4.py b/tests/pwmat/config_ref_ch4.py index 6fd658642..bb76f6cff 100644 --- a/tests/pwmat/config_ref_ch4.py +++ b/tests/pwmat/config_ref_ch4.py @@ -1,44 +1,61 @@ +from __future__ import annotations + import numpy as np -class Testconfigch4 : +class Testconfigch4: def test_atom_numbs(self): - self.assertEqual(self.system.data['atom_numbs'], [4,1]) + self.assertEqual(self.system.data["atom_numbs"], [4, 1]) def test_atom_names(self): - self.assertEqual(self.system.data['atom_names'], ['H','C']) + self.assertEqual(self.system.data["atom_names"], ["H", "C"]) def test_atom_types(self): - self.assertEqual(self.system.data['atom_types'][0], 0) - self.assertEqual(self.system.data['atom_types'][1], 0) - self.assertEqual(self.system.data['atom_types'][2], 0) - self.assertEqual(self.system.data['atom_types'][3], 0) - self.assertEqual(self.system.data['atom_types'][4], 1) + self.assertEqual(self.system.data["atom_types"][0], 0) + self.assertEqual(self.system.data["atom_types"][1], 0) + self.assertEqual(self.system.data["atom_types"][2], 0) + self.assertEqual(self.system.data["atom_types"][3], 0) + self.assertEqual(self.system.data["atom_types"][4], 1) def test_orig(self): - for d0 in range(3) : - self.assertEqual(self.system.data['orig'][d0], 0) + for d0 in range(3): + self.assertEqual(self.system.data["orig"][d0], 0) def test_cell(self): - ovito_cell = np.array([[10.000000, 0.0000000, 0.0000000], - [0.0000000, 10.000000, 0.0000000], - [0.0000000, 0.0000000, 10.000000]]) - for ii in range(3) : - for jj in range(3) : - self.assertAlmostEqual(self.system.data['cells'][0][ii][jj], - ovito_cell[ii][jj], - places = 6, - msg = 'cell[%d][%d] failed' % (ii,jj)) - - def test_frame(self): - ovito_posis = np.array([[0.53815434, 0.40686080, 0.36057301], - [0.39453966, 0.48032057, 0.43846884], - [0.55209243, 0.56545029, 0.44270874], - [0.52818530, 0.41641476, 0.53918266], - [0.50325059, 0.46725516, 0.44523234]])*10 - for ii in range(2) : - for jj in range(3) : - self.assertAlmostEqual(self.system.data['coords'][0][ii][jj], - ovito_posis[ii][jj], - places = 6, - msg = 'posis[%d][%d] failed' % (ii,jj)) + ovito_cell = np.array( + [ + [10.000000, 0.0000000, 0.0000000], + [0.0000000, 10.000000, 0.0000000], + [0.0000000, 0.0000000, 10.000000], + ] + ) + for ii in range(3): + for jj in range(3): + self.assertAlmostEqual( + self.system.data["cells"][0][ii][jj], + ovito_cell[ii][jj], + places=6, + msg="cell[%d][%d] failed" % (ii, jj), # noqa: UP031 + ) + + def test_frame(self): + ovito_posis = ( + np.array( + [ + [0.53815434, 0.40686080, 0.36057301], + [0.39453966, 0.48032057, 0.43846884], + [0.55209243, 0.56545029, 0.44270874], + [0.52818530, 0.41641476, 0.53918266], + [0.50325059, 0.46725516, 0.44523234], + ] + ) + * 10 + ) + for ii in range(2): + for jj in range(3): + self.assertAlmostEqual( + self.system.data["coords"][0][ii][jj], + ovito_posis[ii][jj], + places=6, + msg="posis[%d][%d] failed" % (ii, jj), # noqa: UP031 + ) diff --git a/tests/pwmat/config_ref_oh.py b/tests/pwmat/config_ref_oh.py index 7ce36791c..cde0e3ec0 100644 --- a/tests/pwmat/config_ref_oh.py +++ b/tests/pwmat/config_ref_oh.py @@ -1,37 +1,47 @@ +from __future__ import annotations + import numpy as np -class Testconfigoh : +class Testconfigoh: def test_atom_numbs(self): - self.assertEqual(self.system.data['atom_numbs'], [1,1]) + self.assertEqual(self.system.data["atom_numbs"], [1, 1]) def test_atom_names(self): - self.assertEqual(self.system.data['atom_names'], ['H','O']) + self.assertEqual(self.system.data["atom_names"], ["H", "O"]) def test_atom_types(self): - self.assertEqual(self.system.data['atom_types'][0], 0) - self.assertEqual(self.system.data['atom_types'][1], 1) + self.assertEqual(self.system.data["atom_types"][0], 0) + self.assertEqual(self.system.data["atom_types"][1], 1) def test_orig(self): - for d0 in range(3) : - self.assertEqual(self.system.data['orig'][d0], 0) + for d0 in range(3): + self.assertEqual(self.system.data["orig"][d0], 0) def test_cell(self): - ovito_cell = np.array([[2.5243712, 0.0000000, 0.0000000], - [1.2621856, 2.0430257, 0.0000000], - [1.2874292, 0.7485898, 2.2254033]]) - for ii in range(3) : - for jj in range(3) : - self.assertAlmostEqual(self.system.data['cells'][0][ii][jj], - ovito_cell[ii][jj], - places = 6, - msg = 'cell[%d][%d] failed' % (ii,jj)) - - def test_frame(self): - ovito_posis = np.array([[1.2621856, 0.7018028, 0.5513885],[0, 0, 0]]) - for ii in range(2) : - for jj in range(3) : - self.assertAlmostEqual(self.system.data['coords'][0][ii][jj], - ovito_posis[ii][jj], - places = 6, - msg = 'posis[%d][%d] failed' % (ii,jj)) + ovito_cell = np.array( + [ + [2.5243712, 0.0000000, 0.0000000], + [1.2621856, 2.0430257, 0.0000000], + [1.2874292, 0.7485898, 2.2254033], + ] + ) + for ii in range(3): + for jj in range(3): + self.assertAlmostEqual( + self.system.data["cells"][0][ii][jj], + ovito_cell[ii][jj], + places=6, + msg="cell[%d][%d] failed" % (ii, jj), # noqa: UP031 + ) + + def test_frame(self): + ovito_posis = np.array([[1.2621856, 0.7018028, 0.5513885], [0, 0, 0]]) + for ii in range(2): + for jj in range(3): + self.assertAlmostEqual( + self.system.data["coords"][0][ii][jj], + ovito_posis[ii][jj], + places=6, + msg="posis[%d][%d] failed" % (ii, jj), # noqa: UP031 + ) diff --git a/tests/pwmat/ref_cell_1 b/tests/pwmat/ref_cell_1 new file mode 100644 index 000000000..20ae1ba7b --- /dev/null +++ b/tests/pwmat/ref_cell_1 @@ -0,0 +1,3 @@ + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 diff --git a/tests/pwmat/ref_coord_1 b/tests/pwmat/ref_coord_1 new file mode 100644 index 000000000..b15d590a6 --- /dev/null +++ b/tests/pwmat/ref_coord_1 @@ -0,0 +1,72 @@ +0.999856394198265 0.999921687613475 0.000405401355338 +0.166545846787548 0.167051811406380 0.999631887565762 +0.166291553202716 0.999792871202743 0.250065282276738 +0.000298130580507 0.166394499345114 0.250449766643448 +0.999684975683792 0.000123276525053 0.499337422451292 +0.166406971525725 0.166438367372024 0.499767555581744 +0.166968055986435 0.999832474434765 0.749498151959631 +0.000207911494944 0.166773097742491 0.749466324965966 +0.999854818555392 0.333071412321777 0.000082951490220 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0.0000000000000000e+00 2.2504659203492643e+01 +C H N +1 5 2 +Cartesian + 11.2523296017 11.9178548890 11.2108422059 + 11.2523296017 11.4836546020 13.4873419539 + 11.2523296017 9.9657546120 12.5961418889 + 11.2523296017 11.5757547460 9.0233422059 + 11.2523296017 9.9209545690 10.0419421929 + 11.2523296017 13.0578542790 11.2108422059 + 11.2523296017 11.0671545110 12.4584418079 + 11.2523296017 11.0296546060 9.9897423529 diff --git a/tests/pymatgen_data/FA-001.xyz b/tests/pymatgen_data/FA-001.xyz new file mode 100644 index 000000000..ae5b55695 --- /dev/null +++ b/tests/pymatgen_data/FA-001.xyz @@ -0,0 +1,10 @@ +8 +Lattice="10 0.0 0.0 0.0 10 0.0 0.0 0.0 10" Properties=species:S:1:pos:R:3:Z:I:1 +C 3.1742845125747904e-16 5.342900276 5.184000015 6 +H 4.568238577398768e-16 4.908699989 7.460499763 1 +N 3.938218942178196e-16 4.492199898 6.431599617 7 +H 4.022535923897687e-16 3.390799999 6.569299698 1 +H 1.834827076007373e-16 5.000800133 2.996500015 1 +N 2.4265764993669136e-16 4.454699993 3.962900162 7 +H 2.4585396828529157e-16 3.345999956 4.015100002 1 +H 3.1742845125747904e-16 6.482899666 5.184000015 1 diff --git a/tests/pymatgen_data/deepmd/set.000/box.npy b/tests/pymatgen_data/deepmd/set.000/box.npy new file mode 100644 index 000000000..566749c13 Binary files /dev/null and b/tests/pymatgen_data/deepmd/set.000/box.npy differ diff --git a/tests/pymatgen_data/deepmd/set.000/coord.npy b/tests/pymatgen_data/deepmd/set.000/coord.npy new file mode 100644 index 000000000..f30e67882 Binary files /dev/null and b/tests/pymatgen_data/deepmd/set.000/coord.npy differ diff --git a/tests/pymatgen_data/deepmd/set.000/energy.npy b/tests/pymatgen_data/deepmd/set.000/energy.npy new file mode 100644 index 000000000..3e591429a Binary files /dev/null and b/tests/pymatgen_data/deepmd/set.000/energy.npy differ diff --git a/tests/pymatgen_data/deepmd/set.000/force.npy b/tests/pymatgen_data/deepmd/set.000/force.npy new file mode 100644 index 000000000..4546a8143 Binary files /dev/null and b/tests/pymatgen_data/deepmd/set.000/force.npy differ diff --git a/tests/pymatgen_data/deepmd/set.000/virial.npy b/tests/pymatgen_data/deepmd/set.000/virial.npy new file mode 100644 index 000000000..74292ab5f Binary files /dev/null and b/tests/pymatgen_data/deepmd/set.000/virial.npy differ diff --git a/tests/pymatgen_data/deepmd/type.raw b/tests/pymatgen_data/deepmd/type.raw new file mode 100644 index 000000000..479b28ae4 --- /dev/null +++ b/tests/pymatgen_data/deepmd/type.raw @@ -0,0 +1,98 @@ +1 +1 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +3 +3 +3 +3 +3 +3 +3 +3 +3 +3 +3 +3 +3 +3 +3 +3 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 diff --git a/tests/pymatgen_data/deepmd/type_map.raw b/tests/pymatgen_data/deepmd/type_map.raw new file mode 100644 index 000000000..e2400b8fe --- /dev/null +++ b/tests/pymatgen_data/deepmd/type_map.raw @@ -0,0 +1,4 @@ +Fe +Li +O +P diff --git a/tests/pymatgen_data/mol2-new.vasp b/tests/pymatgen_data/mol2-new.vasp new file mode 100644 index 000000000..22db2fa9a --- /dev/null +++ b/tests/pymatgen_data/mol2-new.vasp @@ -0,0 +1,16 @@ +H5 C1 N2 +1.0 +10.000000 0.000000 0.000000 +0.000000 10.000000 0.000000 +0.000000 0.000000 10.000000 +H C N +5 1 2 +direct +0.577383 0.631337 0.500367 H +0.440363 0.395639 0.623009 H +0.523296 0.528867 0.297597 H +0.521491 0.528803 0.702604 H +0.441477 0.395690 0.376400 H +0.521985 0.537275 0.500106 C +0.490941 0.484747 0.383775 N +0.489919 0.484705 0.616136 N diff --git a/tests/pymatgen_data/mol2.vasp b/tests/pymatgen_data/mol2.vasp new file mode 100644 index 000000000..ea4ec2baf --- /dev/null +++ b/tests/pymatgen_data/mol2.vasp @@ -0,0 +1,16 @@ +hexagonal-PbI3 + 1.00000000000000 + 8.4261398403369476 -0.0207094818066008 -0.0031014314051307 + -4.2326852079273163 7.4079517949230027 0.0021007606821090 + -0.0033015270376727 0.0018001191064931 7.9750946862221301 + N C H + 2 1 5 +Direct + 0.3230984076298932 0.6454769144393403 0.1041651474646342 + 0.3220267174078323 0.6453279258574751 0.3955245499807875 + 0.3958479883967422 0.7164380537464232 0.2500334235810864 + 0.5257412318253072 0.8435919770693032 0.2503606409552951 + 0.2024793011832460 0.5249247262853158 0.4041424751787161 + 0.3915235842243226 0.7051542887367509 -0.0038936922276933 0.9961063077723067 + 0.3896311952726235 0.7049043576463694 0.5039461714481914 + 0.2036571496859804 0.5250922648687301 0.0949178563751044 diff --git a/tests/qe.scf/03.in b/tests/qe.scf/03.in new file mode 100644 index 000000000..ff686d48e --- /dev/null +++ b/tests/qe.scf/03.in @@ -0,0 +1,37 @@ +&control + calculation='scf' + prefix='water' + pseudo_dir='../pseudo' + outdir='./out' + restart_mode='from_scratch' + nstep=20000 + disk_io='none' + max_seconds=10000 + tprnfor=.true. + tstress=.false. +/ +&system + ibrav=1 + a=10 + nat=5 + ntyp=2, + ecutwfc=110 + input_dft='PBE' +/ +&electrons + electron_maxstep = 1000 + mixing_beta = 0.5 +/ +&ions +/ +&cell +/ +ATOMIC_SPECIES +H 1.0 H.pbe-van_ak.UPF +C 1.0 C.pbe-van_ak.UPF +ATOMIC_POSITIONS {angstrom} +H 5.41646 4.01132 3.51118 +H 4.13161 4.70677 4.43116 +H 5.63096 5.52167 4.45038 +H 5.49988 4.00341 5.34265 +C 5.19271 4.55775 4.43687 diff --git a/tests/qe.scf/03.out b/tests/qe.scf/03.out new file mode 100644 index 000000000..6ce5e1301 --- /dev/null +++ b/tests/qe.scf/03.out @@ -0,0 +1,314 @@ + + Program PWSCF v.7.1 starts on 5Nov2023 at 13:51:57 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 28 processors + + MPI processes distributed on 1 nodes + 59927 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input +Warning: card &CELL ignored +Warning: card / ignored + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + gamma-point specific algorithms are used + + R & G space division: proc/nbgrp/npool/nimage = 28 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 446 446 110 37558 37558 4694 + Max 448 448 112 37564 37564 4708 + Sum 12517 12517 3125 1051747 1051747 131683 + + Using Slab Decomposition + + + + bravais-lattice index = 1 + lattice parameter (alat) = 18.8973 a.u. + unit-cell volume = 6748.3345 (a.u.)^3 + number of atoms/cell = 5 + number of atomic types = 2 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 110.0000 Ry + charge density cutoff = 440.0000 Ry + scf convergence threshold = 1.0E-06 + mixing beta = 0.5000 + number of iterations used = 8 plain mixing + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + celldm(1)= 18.897261 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 1.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 1.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 1.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 1.000000 0.000000 0.000000 ) + b(2) = ( 0.000000 1.000000 0.000000 ) + b(3) = ( 0.000000 0.000000 1.000000 ) + + + PseudoPot. # 1 for H read from file: + ../pseudo/H.pbe-van_ak.UPF + MD5 check sum: a537b41238c433fb4068aaff04c6fb4a + Pseudo is Ultrasoft, Zval = 1.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 615 points, 1 beta functions with: + l(1) = 0 + Q(r) pseudized with 8 coefficients, rinner = 0.800 + + PseudoPot. # 2 for C read from file: + ../pseudo/C.pbe-van_ak.UPF + MD5 check sum: ecc3b1e1c1ebe006fc976faab44e17a8 + Pseudo is Ultrasoft, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 721 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 + + + atomic species valence mass pseudopotential + H 1.00 1.00000 H ( 1.00) + C 4.00 1.00000 C ( 1.00) + + No symmetry found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 H tau( 1) = ( 0.5416460 0.4011320 0.3511180 ) + 2 H tau( 2) = ( 0.4131610 0.4706770 0.4431160 ) + 3 H tau( 3) = ( 0.5630960 0.5521670 0.4450380 ) + 4 H tau( 4) = ( 0.5499880 0.4003410 0.5342650 ) + 5 C tau( 5) = ( 0.5192710 0.4557750 0.4436870 ) + + number of k points= 1 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 + + Dense grid: 525874 G-vectors FFT dimensions: ( 128, 128, 128) + + Estimated max dynamical RAM per process > 30.88 MB + + Estimated total dynamical RAM > 864.60 MB + + Initial potential from superposition of free atoms + + starting charge 7.9999, renormalised to 8.0000 + + negative rho (up, down): 1.567E-03 0.000E+00 + Starting wfcs are 8 randomized atomic wfcs + + total cpu time spent up to now is 0.7 secs + + Self-consistent Calculation + + iteration # 1 ecut= 110.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + negative rho (up, down): 3.779E-03 0.000E+00 + + total cpu time spent up to now is 0.9 secs + + total energy = -16.02157560 Ry + estimated scf accuracy < 0.70040947 Ry + + iteration # 2 ecut= 110.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.76E-03, avg # of iterations = 2.0 + + negative rho (up, down): 4.476E-03 0.000E+00 + + total cpu time spent up to now is 1.1 secs + + total energy = -16.15192549 Ry + estimated scf accuracy < 0.04051988 Ry + + iteration # 3 ecut= 110.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.06E-04, avg # of iterations = 1.0 + + negative rho (up, down): 5.628E-03 0.000E+00 + + total cpu time spent up to now is 1.2 secs + + total energy = -16.14738168 Ry + estimated scf accuracy < 0.01107922 Ry + + iteration # 4 ecut= 110.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.38E-04, avg # of iterations = 2.0 + + negative rho (up, down): 5.562E-03 0.000E+00 + + total cpu time spent up to now is 1.4 secs + + total energy = -16.14875721 Ry + estimated scf accuracy < 0.00199039 Ry + + iteration # 5 ecut= 110.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.49E-05, avg # of iterations = 2.0 + + negative rho (up, down): 5.643E-03 0.000E+00 + + total cpu time spent up to now is 1.5 secs + + total energy = -16.14865735 Ry + estimated scf accuracy < 0.00032165 Ry + + iteration # 6 ecut= 110.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.02E-06, avg # of iterations = 3.0 + + negative rho (up, down): 5.623E-03 0.000E+00 + + total cpu time spent up to now is 1.7 secs + + total energy = -16.14878943 Ry + estimated scf accuracy < 0.00003385 Ry + + iteration # 7 ecut= 110.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.23E-07, avg # of iterations = 2.0 + + negative rho (up, down): 5.612E-03 0.000E+00 + + total cpu time spent up to now is 1.9 secs + + total energy = -16.14877906 Ry + estimated scf accuracy < 0.00003129 Ry + + iteration # 8 ecut= 110.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.91E-07, avg # of iterations = 2.0 + + negative rho (up, down): 5.611E-03 0.000E+00 + + total cpu time spent up to now is 2.0 secs + + total energy = -16.14878120 Ry + estimated scf accuracy < 0.00000208 Ry + + iteration # 9 ecut= 110.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.61E-08, avg # of iterations = 3.0 + + negative rho (up, down): 5.614E-03 0.000E+00 + + total cpu time spent up to now is 2.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 65842 PWs) bands (ev): + + -16.9477 -9.4968 -9.3276 -9.0865 + + highest occupied level (ev): -9.0865 + +! total energy = -16.14878191 Ry + estimated scf accuracy < 0.00000062 Ry + + The total energy is the sum of the following terms: + one-electron contribution = -40.61130475 Ry + hartree contribution = 21.13447342 Ry + xc contribution = -6.37239920 Ry + ewald contribution = 9.70044862 Ry + + convergence has been achieved in 9 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.01321833 0.00035039 0.00596821 + atom 2 type 1 force = -0.03792494 0.00068257 0.00934494 + atom 3 type 1 force = 0.03068281 0.04387976 -0.00506668 + atom 4 type 1 force = -0.00384202 0.00079975 -0.01397316 + atom 5 type 2 force = -0.00213417 -0.04571247 0.00372669 + + Total force = 0.083354 Total SCF correction = 0.000416 + + init_run : 0.39s CPU 0.59s WALL ( 1 calls) + electrons : 1.44s CPU 1.49s WALL ( 1 calls) + forces : 0.09s CPU 0.09s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.02s CPU 0.05s WALL ( 1 calls) + potinit : 0.09s CPU 0.13s WALL ( 1 calls) + hinit0 : 0.05s CPU 0.10s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.22s CPU 0.24s WALL ( 9 calls) + sum_band : 0.30s CPU 0.32s WALL ( 9 calls) + v_of_rho : 0.60s CPU 0.65s WALL ( 10 calls) + newd : 0.24s CPU 0.29s WALL ( 10 calls) + mix_rho : 0.12s CPU 0.12s WALL ( 9 calls) + + Called by c_bands: + init_us_2 : 0.01s CPU 0.01s WALL ( 19 calls) + init_us_2:cp : 0.01s CPU 0.01s WALL ( 19 calls) + regterg : 0.21s CPU 0.22s WALL ( 9 calls) + + Called by *egterg: + rdiaghg : 0.00s CPU 0.02s WALL ( 28 calls) + h_psi : 0.20s CPU 0.22s WALL ( 29 calls) + s_psi : 0.00s CPU 0.00s WALL ( 29 calls) + g_psi : 0.00s CPU 0.00s WALL ( 19 calls) + + Called by h_psi: + h_psi:calbec : 0.01s CPU 0.02s WALL ( 29 calls) + vloc_psi : 0.19s CPU 0.19s WALL ( 29 calls) + add_vuspsi : 0.00s CPU 0.01s WALL ( 29 calls) + + General routines + calbec : 0.01s CPU 0.02s WALL ( 42 calls) + fft : 0.38s CPU 0.45s WALL ( 92 calls) + ffts : 0.03s CPU 0.03s WALL ( 9 calls) + fftw : 0.17s CPU 0.18s WALL ( 128 calls) + + Parallel routines + + PWSCF : 1.98s CPU 2.31s WALL + + + This run was terminated on: 13:52: 0 5Nov2023 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/tests/qe.scf/ch4_force_2 b/tests/qe.scf/ch4_force_2 new file mode 100644 index 000000000..cea9d81c4 --- /dev/null +++ b/tests/qe.scf/ch4_force_2 @@ -0,0 +1,5 @@ +3.398569258943536786e-01 9.008889040001466508e-03 1.534488474483494125e-01 +-9.750894041174495985e-01 1.754958015934758586e-02 2.402680657138368536e-01 +7.888867568293825849e-01 1.128193980826777798e+00 -1.302695793863826723e-01 +-9.878230505855312149e-02 2.056239906886946772e-02 -3.592643853368728823e-01 +-5.487171643739811866e-02 -1.175314849094996283e+00 9.581705156106927468e-02 diff --git a/tests/qe.scf/na.in b/tests/qe.scf/na.in new file mode 100644 index 000000000..56a2d2e1b --- /dev/null +++ b/tests/qe.scf/na.in @@ -0,0 +1,44 @@ + +&control + calculation = 'scf' + restart_mode = 'from_scratch', + prefix = 'Na' + outdir = './tmp' + pseudo_dir = './' +/ +&SYSTEM + ibrav=0, + nosym=.true., + nat=3, + ntyp=1, + occupations = 'smearing', + smearing = 'gauss', + degauss = 0.02, + ecutwfc = 100, + ecutrho = 960, + lspinorb = .false., + noncolin = .false., +/ +&ELECTRONS + conv_thr = 1.0d-9, + mixing_beta = 0.7, + electron_maxstep = 200, +/ +&ions +/ +&cell +/ +ATOMIC_SPECIES + Na 22.989769 Na_ONCV_PBE-1.0.upf +CELL_PARAMETERS {angstrom} + 7.171683039200000 0.000000000000000 0.000000000000000 + -4.270578118300000 5.761527588200000 0.000000000000000 + -0.000000045600000 0.000000023000000 12.826457854999999 +ATOMIC_POSITIONS (crystal) + + Na 0.940587444301534 0.397635863676890 0.059472381901808 + Na 0.059413515648061 0.602364552456546 0.559472465518034 + Na 0.602364619812068 0.059413062489401 0.059472381901808 +K_POINTS {automatic} + 8 8 4 0 0 0 + \ No newline at end of file diff --git a/tests/qe.scf/na.out b/tests/qe.scf/na.out new file mode 100644 index 000000000..a1f0042e1 --- /dev/null +++ b/tests/qe.scf/na.out @@ -0,0 +1,343 @@ + + Program PWSCF v.7.0 starts on 18Sep2024 at 9:37:38 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI & OpenMP), running on 32 processor cores + Number of MPI processes: 32 + Threads/MPI process: 1 + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 32 + 124265 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input +Warning: card &CELL ignored +Warning: card / ignored + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + Message from routine setup: + no reason to have ecutrho>4*ecutwfc + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 352 146 40 56132 15094 2202 + Max 353 147 41 56139 15101 2213 + Sum 11267 4699 1301 1796313 483165 70641 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 13.5525 a.u. + unit-cell volume = 3576.5316 (a.u.)^3 + number of atoms/cell = 3 + number of atomic types = 1 + number of electrons = 540.00 + number of Kohn-Sham states= 324 + kinetic-energy cutoff = 100.0000 Ry + charge density cutoff = 960.0000 Ry + scf convergence threshold = 1.0E-09 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + celldm(1)= 13.552517 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 1.000000 0.000000 0.000000 ) + a(2) = ( -0.595478 0.803372 0.000000 ) + a(3) = ( -0.000000 0.000000 1.788486 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 1.000000 0.741223 0.000000 ) + b(2) = ( 0.000000 1.244754 -0.000000 ) + b(3) = ( 0.000000 0.000000 0.559132 ) + + + PseudoPot. # 1 for Na read from file: + ./Na_ONCV_PBE-1.0.upf + MD5 check sum: d7d7bc8e018c79acd8ed72114b17dc6b + Pseudo is Norm-conserving, Zval = 9.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 602 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + + atomic species valence mass pseudopotential + Na 9.00 22.98977 Na( 1.00) + + No symmetry found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Na tau( 1) = ( 0.7038041 0.3194494 0.1063655 ) + 2 Na tau( 2) = ( -0.2992812 0.4839227 1.0006089 ) + 3 Na tau( 3) = ( 0.5669855 0.0477308 0.1063655 ) + + number of k points= 132 Gaussian smearing, width (Ry)= 0.0200 + + Number of k-points >= 100: set verbosity='high' to print them. + + Dense grid: 1796313 G-vectors FFT dimensions: ( 135, 135, 240) + + Smooth grid: 483165 G-vectors FFT dimensions: ( 90, 90, 160) + + Estimated max dynamical RAM per process > 1.32 GB + + Estimated total dynamical RAM > 42.10 GB + + Initial potential from superposition of free atoms + + starting charge 531.7976, renormalised to 540.0000 + Starting wfcs are random + + total cpu time spent up to now is 114.9 secs + + Self-consistent Calculation + + iteration # 1 ecut= 100.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 9.1 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 5.78E-04, avg # of iterations = 1.8 + + total cpu time spent up to now is 1816.0 secs + + total energy = -5091.43713858 Ry + estimated scf accuracy < 2.93415295 Ry + + iteration # 2 ecut= 100.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 5.43E-04, avg # of iterations = 3.1 + + total cpu time spent up to now is 2304.9 secs + + total energy = -5091.87662866 Ry + estimated scf accuracy < 0.18067264 Ry + + iteration # 3 ecut= 100.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.35E-05, avg # of iterations = 9.2 + + total cpu time spent up to now is 2929.4 secs + + total energy = -5091.86348124 Ry + estimated scf accuracy < 0.24741291 Ry + + iteration # 4 ecut= 100.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.35E-05, avg # of iterations = 6.2 + + total cpu time spent up to now is 3422.9 secs + + total energy = -5091.91697077 Ry + estimated scf accuracy < 0.03279724 Ry + + iteration # 5 ecut= 100.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 6.07E-06, avg # of iterations = 6.5 + + total cpu time spent up to now is 3919.2 secs + + total energy = -5091.92159622 Ry + estimated scf accuracy < 0.01385226 Ry + + iteration # 6 ecut= 100.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.57E-06, avg # of iterations = 4.9 + + total cpu time spent up to now is 4362.4 secs + + total energy = -5091.92392162 Ry + estimated scf accuracy < 0.00067159 Ry + + iteration # 7 ecut= 100.00 Ry beta= 0.70 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 1.24E-07, avg # of iterations = 2.4 + + total cpu time spent up to now is 4735.1 secs + + total energy = -5091.92383567 Ry + estimated scf accuracy < 0.00330792 Ry + + iteration # 8 ecut= 100.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.24E-07, avg # of iterations = 2.0 + + total cpu time spent up to now is 5089.7 secs + + total energy = -5091.92408732 Ry + estimated scf accuracy < 0.00023165 Ry + + iteration # 9 ecut= 100.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.29E-08, avg # of iterations = 2.0 + + total cpu time spent up to now is 5447.8 secs + + total energy = -5091.92409876 Ry + estimated scf accuracy < 0.00005097 Ry + + iteration # 10 ecut= 100.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 9.44E-09, avg # of iterations = 2.0 + + total cpu time spent up to now is 5804.4 secs + + total energy = -5091.92409732 Ry + estimated scf accuracy < 0.00020843 Ry + + iteration # 11 ecut= 100.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 9.44E-09, avg # of iterations = 1.8 + + total cpu time spent up to now is 6150.7 secs + + total energy = -5091.92411078 Ry + estimated scf accuracy < 0.00000218 Ry + + iteration # 12 ecut= 100.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.03E-10, avg # of iterations = 2.0 + + total cpu time spent up to now is 6512.7 secs + + total energy = -5091.92411112 Ry + estimated scf accuracy < 0.00000056 Ry + + iteration # 13 ecut= 100.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.04E-10, avg # of iterations = 2.0 + + total cpu time spent up to now is 6874.7 secs + + total energy = -5091.92411124 Ry + estimated scf accuracy < 0.00000010 Ry + + iteration # 14 ecut= 100.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.90E-11, avg # of iterations = 2.0 + + total cpu time spent up to now is 7236.4 secs + + total energy = -5091.92411126 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 15 ecut= 100.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.88E-12, avg # of iterations = 2.0 + + total cpu time spent up to now is 7598.0 secs + + total energy = -5091.92411126 Ry + estimated scf accuracy < 3.1E-09 Ry + + iteration # 16 ecut= 100.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 5.74E-13, avg # of iterations = 2.0 + + total cpu time spent up to now is 7958.9 secs + + End of self-consistent calculation + + Number of k-points >= 100: set verbosity='high' to print the bands. + + the Fermi energy is 17.2707 ev + +! total energy = -5091.92411126 Ry + estimated scf accuracy < 9.4E-10 Ry + smearing contrib. (-TS) = -0.02510189 Ry + internal energy E=F+TS = -5091.89900937 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1954.47492763 Ry + hartree contribution = 1190.28239393 Ry + xc contribution = -772.17810332 Ry + ewald contribution = -3555.52837235 Ry + + convergence has been achieved in 16 iterations + + Forces acting on atoms (Ry/au): + + atom 1 type 1 force = -0.0 -0.0 0.0 + atom 2 type 1 force = -0.0 0.0 0.0 + atom 3 type 1 force = -0.0 0.0 -0.0 + + Writing all to output data dir ./tmp/Na.save/ + + init_run : 106.04s CPU 113.67s WALL ( 1 calls) + electrons : 7468.59s CPU 7844.89s WALL ( 1 calls) + + Called by init_run: + wfcinit : 103.82s CPU 111.27s WALL ( 1 calls) + potinit : 0.41s CPU 0.45s WALL ( 1 calls) + hinit0 : 0.77s CPU 0.83s WALL ( 1 calls) + + Called by electrons: + c_bands : 7022.30s CPU 7363.43s WALL ( 17 calls) + sum_band : 444.25s CPU 478.23s WALL ( 17 calls) + v_of_rho : 1.61s CPU 1.93s WALL ( 17 calls) + mix_rho : 0.31s CPU 0.40s WALL ( 17 calls) + + Called by c_bands: + init_us_2 : 22.26s CPU 23.03s WALL ( 4620 calls) + init_us_2:cp : 22.22s CPU 23.01s WALL ( 4620 calls) + cegterg : 6883.35s CPU 7219.17s WALL ( 2244 calls) + + Called by *egterg: + cdiaghg : 1863.67s CPU 1931.50s WALL ( 10175 calls) + h_psi : 2890.75s CPU 3087.99s WALL ( 10439 calls) + g_psi : 14.56s CPU 14.97s WALL ( 8063 calls) + + Called by h_psi: + h_psi:calbec : 479.18s CPU 494.17s WALL ( 10439 calls) + vloc_psi : 1926.22s CPU 2091.42s WALL ( 10439 calls) + add_vuspsi : 470.49s CPU 486.00s WALL ( 10439 calls) + + General routines + calbec : 479.12s CPU 494.13s WALL ( 10439 calls) + fft : 0.84s CPU 1.04s WALL ( 202 calls) + ffts : 0.03s CPU 0.04s WALL ( 34 calls) + fftw : 2059.48s CPU 2242.08s WALL ( 4338058 calls) + interpolate : 0.09s CPU 0.11s WALL ( 17 calls) + + Parallel routines + + PWSCF : 2h 6m CPU 2h19m WALL + + + This run was terminated on: 11:57:29 18Sep2024 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/tests/qe.traj/si.wrongstr/si.cel b/tests/qe.traj/si.wrongstr/si.cel new file mode 100644 index 000000000..7913660f2 --- /dev/null +++ b/tests/qe.traj/si.wrongstr/si.cel @@ -0,0 +1,8 @@ + 20 0.00241888 + 10.64076206 0.00000000 0.00000000 + 0.00000000 10.64076206 0.00000000 + 0.00000000 0.00000000 10.64076206 + 30 0.00362833 + 10.64076206 0.00000000 0.00000000 + 0.00000000 10.64076206 0.00000000 + 0.00000000 0.00000000 10.64076206 diff --git a/tests/qe.traj/si.wrongstr/si.evp b/tests/qe.traj/si.wrongstr/si.evp new file mode 100644 index 000000000..080322215 --- /dev/null +++ b/tests/qe.traj/si.wrongstr/si.evp @@ -0,0 +1,3 @@ +# nfi time(ps) ekinc T_cell(K) Tion(K) etot enthal econs econt Volume Pressure(GPa) EXX EVDW + 20 2.418884E-03 2.666551E-08 0.000000E+00 1.400063E-01 -45.33322432 -45.33322432 -45.33321900 -45.33321908 1.204809E+03 0.27729 + 30 3.628326E-03 8.130638E-08 0.000000E+00 3.362418E-01 -45.33323102 -45.33323102 -45.33321824 -45.33321907 1.204809E+03 0.27691 diff --git a/tests/qe.traj/si.wrongstr/si.for b/tests/qe.traj/si.wrongstr/si.for new file mode 100644 index 000000000..c19ceefcb --- /dev/null +++ b/tests/qe.traj/si.wrongstr/si.for @@ -0,0 +1,18 @@ + 20 0.00241888 + 0.79213120739417E-03 0.17846941660539E-02 0.25659395900843E-02 + 0.12296860773369E-02 -0.17575294070971E-02 -0.12077752684736E-02 + 0.53449804771536E-03 0.15716728646909E-02 0.11885992380187E-02 + -0.20546369136946E-02 -0.31469738318253E-03 -0.13292260295548E-02 + 0.92996278884107E-03 -0.19904509183874E-02 -0.94000783512887E-03 + 0.25825132715153E-02 -0.17883694381162E-02 0.11238432666008E-02 + 0.63315248883314E-03 0.14328752516010E-02 -0.24575206497776E-02 + -0.77380112683612E-03 -0.11964478769743E-02 0.14594402556008E-02 + 30 0.00362833 + 0.79771922134157E-03 0.17499394041424E-02 0.25186776447507E-02 + 0.12196024429585E-02 -0.17540520532661E-02 -0.12026567384908E-02 + 0.55342117414254E-03 0.15344688593791E-02 0.11794075108087E-02 + -0.20168463577813E-02 -0.33437869352471E-03 -0.13161886410156E-02 + 0.92254287169080E-03 -0.19521664753444E-02 -0.92530766852405E-03 + 0.25425245627026E-02 -0.17646733377723E-02 0.11236784179976E-02 + 0.62964311964633E-03 0.14348901801160E-02 -0.24175435226922E-02 + -0.77656387976694E-03 -0.11736525993363E-02 0.14442073730829E-02 diff --git a/tests/qe.traj/si.wrongstr/si.in b/tests/qe.traj/si.wrongstr/si.in new file mode 100644 index 000000000..2df3d6553 --- /dev/null +++ b/tests/qe.traj/si.wrongstr/si.in @@ -0,0 +1,56 @@ +&control +calculation = 'cp' +restart_mode = 'reset_counters' +prefix = 'si' +outdir = './outdir' +pseudo_dir='./' +nstep=3000 +iprint=10 +isave=100 +dt=5.0 +ndr=51, ndw=52 !folder for reading and writing +tstress=.true., tprnfor=.true. +!etot_conv_thr=1.d-9 +!ekin_conv_thr=1.d-7 +/ + +&system +ibrav=8, +celldm(1)=10.6407620646 +celldm(2) = 1 +celldm(3) = 1 +nat=8 +ntyp=1 +ecutwfc=50 +ecutrho=400, +nr1b=20, nr2b=20, nr3b=20 !For US PP specify no. of points for FFT of aug. Charge +/ + +&electrons +electron_dynamics = 'verlet' +electron_velocities = 'zero' +emass=300 +orthogonalization='ortho' +ortho_eps=1d-11 +/ + +&ions +ion_dynamics = 'verlet' +ion_velocities='zero' +ion_temperature='nose' +fnosep=25.0 +tempw=40.0 +/ + +ATOMIC_SPECIES +Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF + +ATOMIC_POSITIONS (crystal) +Si 0.0000 0.0000 0.000 1 1 1 +Si 0.0000 0.5000 0.5000 1 1 1 +Si 0.5000 0.5000 0.0000 1 1 1 +Si 0.5000 0.0000 0.5000 1 1 1 +Si 0.25000 0.2500 0.2500 1 1 1 +Si 0.25000 0.7500 0.7500 1 1 1 +Si 0.75000 0.7500 0.2500 1 1 1 +Si 0.75000 0.2500 0.7500 1 1 1 diff --git a/tests/qe.traj/si.wrongstr/si.pos b/tests/qe.traj/si.wrongstr/si.pos new file mode 100644 index 000000000..156ec0726 --- /dev/null +++ b/tests/qe.traj/si.wrongstr/si.pos @@ -0,0 +1,18 @@ + 20 0.00241888 + -0.55955613343180E-03 -0.13280468681160E-01 -0.12170559744533E-01 + -0.13498425299770E-01 0.53348556364374E+01 0.53265822820792E+01 + 0.53177169488520E+01 0.53125521646402E+01 -0.13687957707679E-02 + 0.53300642326909E+01 0.90214941469176E-04 0.53336756691314E+01 + 0.26530964223874E+01 0.26670146882442E+01 0.26685063320998E+01 + 0.26474643772774E+01 0.79813721194718E+01 0.79737688869610E+01 + 0.79764012327704E+01 0.79748937809524E+01 0.26729378003260E+01 + 0.79873283657577E+01 0.26616463190589E+01 0.79793202591917E+01 + 30 0.00362833 + -0.52107908654115E-03 -0.13021934024520E-01 -0.11855267397130E-01 + -0.13404740927597E-01 0.53346716430867E+01 0.53264251309777E+01 + 0.53177219927670E+01 0.53127844169680E+01 -0.12267029514939E-02 + 0.53297463825603E+01 0.86918798429361E-04 0.53335032260915E+01 + 0.26531522876578E+01 0.26668005206457E+01 0.26683824157731E+01 + 0.26477271882324E+01 0.79811839520919E+01 0.79739025595218E+01 + 0.79764197425739E+01 0.79751074086469E+01 0.26726239769995E+01 + 0.79871718245254E+01 0.26615315288521E+01 0.79794965352588E+01 diff --git a/tests/qe.traj/si.wrongstr/si.str b/tests/qe.traj/si.wrongstr/si.str new file mode 100644 index 000000000..391c1a08e --- /dev/null +++ b/tests/qe.traj/si.wrongstr/si.str @@ -0,0 +1,12 @@ + 20 0.00241888 + 0.27927908 -0.02926875 -0.02277043 + -0.02926875 0.27823138 0.03779023 + -0.02277043 0.03779026 0.27434825 + 30 0.00362833 + 0.27885067 -0.02827892 -0.02066094 + -0.02827892 0.27775865 0.03660021 + -0.02066094 0.03660025 0.27411244 + 40 0.00362833 + 0.27885067 -0.02827892 -0.02066094 + -0.02827892 0.27775865 0.03660021 + -0.02066094 0.03660025 0.27411244 diff --git a/tests/qe.traj/si/si.cel b/tests/qe.traj/si/si.cel new file mode 100644 index 000000000..7913660f2 --- /dev/null +++ b/tests/qe.traj/si/si.cel @@ -0,0 +1,8 @@ + 20 0.00241888 + 10.64076206 0.00000000 0.00000000 + 0.00000000 10.64076206 0.00000000 + 0.00000000 0.00000000 10.64076206 + 30 0.00362833 + 10.64076206 0.00000000 0.00000000 + 0.00000000 10.64076206 0.00000000 + 0.00000000 0.00000000 10.64076206 diff --git a/tests/qe.traj/si/si.evp b/tests/qe.traj/si/si.evp new file mode 100644 index 000000000..080322215 --- /dev/null +++ b/tests/qe.traj/si/si.evp @@ -0,0 +1,3 @@ +# nfi time(ps) ekinc T_cell(K) Tion(K) etot enthal econs econt Volume Pressure(GPa) EXX EVDW + 20 2.418884E-03 2.666551E-08 0.000000E+00 1.400063E-01 -45.33322432 -45.33322432 -45.33321900 -45.33321908 1.204809E+03 0.27729 + 30 3.628326E-03 8.130638E-08 0.000000E+00 3.362418E-01 -45.33323102 -45.33323102 -45.33321824 -45.33321907 1.204809E+03 0.27691 diff --git a/tests/qe.traj/si/si.for b/tests/qe.traj/si/si.for new file mode 100644 index 000000000..c19ceefcb --- /dev/null +++ b/tests/qe.traj/si/si.for @@ -0,0 +1,18 @@ + 20 0.00241888 + 0.79213120739417E-03 0.17846941660539E-02 0.25659395900843E-02 + 0.12296860773369E-02 -0.17575294070971E-02 -0.12077752684736E-02 + 0.53449804771536E-03 0.15716728646909E-02 0.11885992380187E-02 + -0.20546369136946E-02 -0.31469738318253E-03 -0.13292260295548E-02 + 0.92996278884107E-03 -0.19904509183874E-02 -0.94000783512887E-03 + 0.25825132715153E-02 -0.17883694381162E-02 0.11238432666008E-02 + 0.63315248883314E-03 0.14328752516010E-02 -0.24575206497776E-02 + -0.77380112683612E-03 -0.11964478769743E-02 0.14594402556008E-02 + 30 0.00362833 + 0.79771922134157E-03 0.17499394041424E-02 0.25186776447507E-02 + 0.12196024429585E-02 -0.17540520532661E-02 -0.12026567384908E-02 + 0.55342117414254E-03 0.15344688593791E-02 0.11794075108087E-02 + -0.20168463577813E-02 -0.33437869352471E-03 -0.13161886410156E-02 + 0.92254287169080E-03 -0.19521664753444E-02 -0.92530766852405E-03 + 0.25425245627026E-02 -0.17646733377723E-02 0.11236784179976E-02 + 0.62964311964633E-03 0.14348901801160E-02 -0.24175435226922E-02 + -0.77656387976694E-03 -0.11736525993363E-02 0.14442073730829E-02 diff --git a/tests/qe.traj/si/si.in b/tests/qe.traj/si/si.in new file mode 100644 index 000000000..2df3d6553 --- /dev/null +++ b/tests/qe.traj/si/si.in @@ -0,0 +1,56 @@ +&control +calculation = 'cp' +restart_mode = 'reset_counters' +prefix = 'si' +outdir = './outdir' +pseudo_dir='./' +nstep=3000 +iprint=10 +isave=100 +dt=5.0 +ndr=51, ndw=52 !folder for reading and writing +tstress=.true., tprnfor=.true. +!etot_conv_thr=1.d-9 +!ekin_conv_thr=1.d-7 +/ + +&system +ibrav=8, +celldm(1)=10.6407620646 +celldm(2) = 1 +celldm(3) = 1 +nat=8 +ntyp=1 +ecutwfc=50 +ecutrho=400, +nr1b=20, nr2b=20, nr3b=20 !For US PP specify no. of points for FFT of aug. Charge +/ + +&electrons +electron_dynamics = 'verlet' +electron_velocities = 'zero' +emass=300 +orthogonalization='ortho' +ortho_eps=1d-11 +/ + +&ions +ion_dynamics = 'verlet' +ion_velocities='zero' +ion_temperature='nose' +fnosep=25.0 +tempw=40.0 +/ + +ATOMIC_SPECIES +Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF + +ATOMIC_POSITIONS (crystal) +Si 0.0000 0.0000 0.000 1 1 1 +Si 0.0000 0.5000 0.5000 1 1 1 +Si 0.5000 0.5000 0.0000 1 1 1 +Si 0.5000 0.0000 0.5000 1 1 1 +Si 0.25000 0.2500 0.2500 1 1 1 +Si 0.25000 0.7500 0.7500 1 1 1 +Si 0.75000 0.7500 0.2500 1 1 1 +Si 0.75000 0.2500 0.7500 1 1 1 diff --git a/tests/qe.traj/si/si.pos b/tests/qe.traj/si/si.pos new file mode 100644 index 000000000..156ec0726 --- /dev/null +++ b/tests/qe.traj/si/si.pos @@ -0,0 +1,18 @@ + 20 0.00241888 + -0.55955613343180E-03 -0.13280468681160E-01 -0.12170559744533E-01 + -0.13498425299770E-01 0.53348556364374E+01 0.53265822820792E+01 + 0.53177169488520E+01 0.53125521646402E+01 -0.13687957707679E-02 + 0.53300642326909E+01 0.90214941469176E-04 0.53336756691314E+01 + 0.26530964223874E+01 0.26670146882442E+01 0.26685063320998E+01 + 0.26474643772774E+01 0.79813721194718E+01 0.79737688869610E+01 + 0.79764012327704E+01 0.79748937809524E+01 0.26729378003260E+01 + 0.79873283657577E+01 0.26616463190589E+01 0.79793202591917E+01 + 30 0.00362833 + -0.52107908654115E-03 -0.13021934024520E-01 -0.11855267397130E-01 + -0.13404740927597E-01 0.53346716430867E+01 0.53264251309777E+01 + 0.53177219927670E+01 0.53127844169680E+01 -0.12267029514939E-02 + 0.53297463825603E+01 0.86918798429361E-04 0.53335032260915E+01 + 0.26531522876578E+01 0.26668005206457E+01 0.26683824157731E+01 + 0.26477271882324E+01 0.79811839520919E+01 0.79739025595218E+01 + 0.79764197425739E+01 0.79751074086469E+01 0.26726239769995E+01 + 0.79871718245254E+01 0.26615315288521E+01 0.79794965352588E+01 diff --git a/tests/qe.traj/si/si.str b/tests/qe.traj/si/si.str new file mode 100644 index 000000000..583c0d773 --- /dev/null +++ b/tests/qe.traj/si/si.str @@ -0,0 +1,8 @@ + 20 0.00241888 + 0.27927908 -0.02926875 -0.02277043 + -0.02926875 0.27823138 0.03779023 + -0.02277043 0.03779026 0.27434825 + 30 0.00362833 + 0.27885067 -0.02827892 -0.02066094 + -0.02827892 0.27775865 0.03660021 + -0.02066094 0.03660025 0.27411244 diff --git a/tests/qe.traj/traj6.cel b/tests/qe.traj/traj6.cel index bcba5c377..c2a735317 100644 --- a/tests/qe.traj/traj6.cel +++ b/tests/qe.traj/traj6.cel @@ -1,24 +1,24 @@ 195 -5.157620138324029213e+00 0 0 -8.882263018337732685e-02 5.782217839848955876e+00 0 -4.531494312205264219e-02 1.857154025688012577e-01 5.855553673164934025e+00 +5.157620138324029213e+00 8.882263018337732685e-02 4.531494312205264219e-02 +0 5.782217839848955876e+00 1.857154025688012577e-01 +0 0 5.855553673164934025e+00 200 -5.359985500701728967e+00 0 0 -3.585941820098031974e-01 5.317218997480877896e+00 0 -7.606780476053129902e-01 7.811107228901693622e-01 5.715864930517207121e+00 +5.359985500701728967e+00 3.585941820098031974e-01 7.606780476053129902e-01 +0 5.317218997480877896e+00 7.811107228901693622e-01 +0 0 5.715864930517207121e+00 201 -5.235484852416917079e+00 0 0 -5.612267823951659906e-01 5.640178212424978632e+00 0 -1.561235654197479228e-02 2.819721738692628765e-01 5.868536463888631260e+00 +5.235484852416917079e+00 5.612267823951659906e-01 1.561235654197479228e-02 +0 5.640178212424978632e+00 2.819721738692628765e-01 +0 0 5.868536463888631260e+00 202 -5.735200354152383717e+00 0 0 -8.818112752306928037e-02 5.003946763988647461e+00 0 -5.346029912365874992e-01 4.453576669882056693e-01 5.311832768820492490e+00 +5.735200354152383717e+00 8.818112752306928037e-02 5.346029912365874992e-01 +0 5.003946763988647461e+00 4.453576669882056693e-01 +0 0 5.311832768820492490e+00 203 -5.969007839117177916e+00 0 0 -7.974158979687617776e-02 5.086270090760550922e+00 0 -2.286579398249665163e-01 1.449088120223311904e-01 5.588188387987865546e+00 +5.969007839117177916e+00 7.974158979687617776e-02 2.286579398249665163e-01 +0 5.086270090760550922e+00 1.449088120223311904e-01 +0 0 5.588188387987865546e+00 204 -5.308510801020571712e+00 0 0 -3.076052782312116429e-01 5.279388982187173340e+00 0 -4.321921336152507731e-01 8.121110815096156399e-01 5.301664983741235737e+00 +5.308510801020571712e+00 3.076052782312116429e-01 4.321921336152507731e-01 +0 5.279388982187173340e+00 8.121110815096156399e-01 +0 0 5.301664983741235737e+00 diff --git a/tests/test_abacus_md.py b/tests/test_abacus_md.py new file mode 100644 index 000000000..ddcb7734a --- /dev/null +++ b/tests/test_abacus_md.py @@ -0,0 +1,254 @@ +from __future__ import annotations + +import os +import unittest + +import numpy as np +from context import dpdata + +from dpdata.unit import LengthConversion + +bohr2ang = LengthConversion("bohr", "angstrom").value() + + +class TestABACUSMD(unittest.TestCase): + def setUp(self): + self.system_water = dpdata.LabeledSystem( + "abacus.md", fmt="abacus/md" + ) # system with stress + self.system_Si = dpdata.LabeledSystem( + "abacus.md.nostress", fmt="abacus/md" + ) # system without stress + self.system_water_unconv = dpdata.LabeledSystem( + "abacus.md.unconv", fmt="abacus/md" + ) # system with unconverged SCF + self.system_newversion = dpdata.LabeledSystem( + "abacus.md.newversion", fmt="abacus/md" + ) # system with unconverged SCF + + def tearDown(self): + if os.path.isfile("abacus.md/water_stru"): + os.remove("abacus.md/water_stru") + + def test_atom_names(self): + self.assertEqual(self.system_water.data["atom_names"], ["H", "O"]) + self.assertEqual(self.system_Si.data["atom_names"], ["Si"]) + self.assertEqual(self.system_water_unconv.data["atom_names"], ["H", "O"]) + + def test_atom_numbs(self): + self.assertEqual(self.system_water.data["atom_numbs"], [2, 1]) + self.assertEqual(self.system_Si.data["atom_numbs"], [2]) + self.assertEqual(self.system_water_unconv.data["atom_numbs"], [2, 1]) + + def test_atom_types(self): + ref_type = [0, 0, 1] + ref_type = np.array(ref_type) + ref_type2 = np.array([0, 0]) + ref_type3 = np.array([0, 0, 1]) + for ii in range(ref_type.shape[0]): + self.assertEqual(self.system_water.data["atom_types"][ii], ref_type[ii]) + for ii in range(ref_type2.shape[0]): + self.assertEqual(self.system_Si.data["atom_types"][ii], ref_type2[ii]) + for ii in range(ref_type3.shape[0]): + self.assertEqual( + self.system_water_unconv.data["atom_types"][ii], ref_type3[ii] + ) + + def test_cell(self): + cell = bohr2ang * 28 * np.array([[1, 0, 0], [0, 1, 0], [0, 0, 1]]) + cell2 = bohr2ang * 5.1 * np.array([[1, 1, 0], [1, 0, 1], [0, 1, 1]]) + cell3 = np.array( + [ + [1.45245092e01, 0, 0], + [-1.40550526e-02, 1.51277202e01, 0], + [-4.42369435e-01, 4.17648184e-01, 1.49535208e01], + ] + ) + cell4 = np.array( + [ + [1.24112058855e01, 0, 0], + [0, 1.24112058855e01, 0], + [0, 0, 1.24112058855e01], + ] + ) + for idx in range(np.shape(self.system_water.data["cells"])[0]): + np.testing.assert_almost_equal( + cell, self.system_water.data["cells"][idx], decimal=5 + ) + for idx in range(np.shape(self.system_Si.data["cells"])[0]): + np.testing.assert_almost_equal( + self.system_Si.data["cells"][idx], cell2, decimal=5 + ) + for idx in range(np.shape(self.system_water_unconv.data["cells"])[0]): + np.testing.assert_almost_equal( + self.system_water_unconv.data["cells"][idx], cell3, decimal=5 + ) + for idx in range(np.shape(self.system_newversion.data["cells"])[0]): + np.testing.assert_almost_equal( + self.system_newversion.data["cells"][idx], cell4, decimal=5 + ) + + def test_coord(self): + with open("abacus.md/water_coord") as fp: + coord = [] + for ii in fp: + coord.append([float(jj) for jj in ii.split()]) + coord = np.array(coord) + coord = coord.reshape([5, 3, 3]) + np.testing.assert_almost_equal( + self.system_water.data["coords"], coord, decimal=5 + ) + + with open("abacus.md.nostress/Si_coord") as fp2: + coord = [] + for ii in fp2: + coord.append([float(jj) for jj in ii.split()]) + coord = np.array(coord) + coord = coord.reshape([4, 2, 3]) + np.testing.assert_almost_equal( + self.system_Si.data["coords"], coord, decimal=5 + ) + + with open("abacus.md.unconv/water_coord") as fp3: + coord = [] + for ii in fp3: + coord.append([float(jj) for jj in ii.split()]) + coord = np.array(coord) + coord = coord.reshape([10, 3, 3]) + np.testing.assert_almost_equal( + self.system_water_unconv.data["coords"], coord, decimal=5 + ) + + with open("abacus.md.newversion/coord.ref") as fp4: + coord = [] + for ii in fp4: + coord.append([float(jj) for jj in ii.split()]) + coord = np.array(coord) + coord = coord.reshape([11, 64, 3]) + np.testing.assert_almost_equal( + self.system_newversion.data["coords"], coord, decimal=5 + ) + + def test_force(self): + with open("abacus.md/water_force") as fp: + force = [] + for ii in fp: + force.append([float(jj) for jj in ii.split()]) + force = np.array(force) + force = force.reshape([5, 3, 3]) + np.testing.assert_almost_equal( + self.system_water.data["forces"], force, decimal=5 + ) + + with open("abacus.md.nostress/Si_force") as fp2: + force = [] + for ii in fp2: + force.append([float(jj) for jj in ii.split()]) + force = np.array(force) + force = force.reshape([4, 2, 3]) + np.testing.assert_almost_equal( + self.system_Si.data["forces"], force, decimal=5 + ) + + with open("abacus.md.unconv/water_force") as fp3: + force = [] + for ii in fp3: + force.append([float(jj) for jj in ii.split()]) + force = np.array(force) + force = force.reshape([10, 3, 3]) + np.testing.assert_almost_equal( + self.system_water_unconv.data["forces"], force, decimal=5 + ) + + with open("abacus.md.newversion/force.ref") as fp4: + force = [] + for ii in fp4: + force.append([float(jj) for jj in ii.split()]) + force = np.array(force) + force = force.reshape([11, 64, 3]) + np.testing.assert_almost_equal( + self.system_newversion.data["forces"], force, decimal=5 + ) + + def test_virial(self): + with open("abacus.md/water_virial") as fp: + virial = [] + for ii in fp: + virial.append([float(jj) for jj in ii.split()]) + virial = np.array(virial) + virial = virial.reshape([5, 3, 3]) + np.testing.assert_almost_equal( + self.system_water.data["virials"], virial, decimal=5 + ) + + with open("abacus.md.unconv/water_virial") as fp: + virial = [] + for ii in fp: + virial.append([float(jj) for jj in ii.split()]) + virial = np.array(virial) + virial = virial.reshape([10, 3, 3]) + np.testing.assert_almost_equal( + self.system_water_unconv.data["virials"], virial, decimal=5 + ) + + with open("abacus.md.newversion/virial.ref") as fp: + virial = [] + for ii in fp: + virial.append([float(jj) for jj in ii.split()]) + virial = np.array(virial) + virial = virial.reshape([11, 3, 3]) + np.testing.assert_almost_equal( + self.system_newversion.data["virials"], virial, decimal=5 + ) + + def test_energy(self): + ref_energy = np.array( + [-466.69285117, -466.69929051, -466.69829826, -466.70364664, -466.6976083] + ) + ref_energy2 = np.array( + [-211.77184603, -211.78111966, -211.79681663, -211.79875524] + ) + ref_energy3 = np.array( + [ + -464.87380991, + -465.18489358, + -465.97407849, + -465.98292836, + -465.85528926, + -465.33957501, + -464.64886682, + -464.61802032, + -465.61854656, + -466.05660096, + ] + ) + np.testing.assert_almost_equal(self.system_water.data["energies"], ref_energy) + np.testing.assert_almost_equal(self.system_Si.data["energies"], ref_energy2) + np.testing.assert_almost_equal( + self.system_water_unconv.data["energies"], ref_energy3 + ) + + def test_to_system(self): + pp_file = ["H.upf", "O.upf"] + numerical_orbital = ["H.upf", "O.upf"] + numerical_descriptor = "jle.orb" + mass = [1.008, 15.994] + self.system_water.to( + file_name="abacus.md/water_stru", + fmt="abacus/stru", + pp_file=pp_file, + numerical_orbital=numerical_orbital, + numerical_descriptor=numerical_descriptor, + mass=mass, + ) + self.assertTrue(os.path.isfile("abacus.md/water_stru")) + if os.path.isfile("abacus.md/water_stru"): + with open("abacus.md/water_stru") as f: + iline = 0 + for iline, l in enumerate(f): + iline += 1 + self.assertEqual(iline, 30) + + +if __name__ == "__main__": + unittest.main() diff --git a/tests/test_abacus_pw_scf.py b/tests/test_abacus_pw_scf.py new file mode 100644 index 000000000..0d2bdef5b --- /dev/null +++ b/tests/test_abacus_pw_scf.py @@ -0,0 +1,168 @@ +from __future__ import annotations + +import os +import shutil +import unittest + +import numpy as np +from context import dpdata + +from dpdata.unit import LengthConversion + +bohr2ang = LengthConversion("bohr", "angstrom").value() + + +class TestABACUSLabeledOutput(unittest.TestCase): + def setUp(self): + shutil.copy("abacus.scf/INPUT.ok", "abacus.scf/INPUT") + self.system_ch4 = dpdata.LabeledSystem("abacus.scf", fmt="abacus/scf") + # self.system_h2o = dpdata.LabeledSystem('qe.scf/02.out',fmt='qe/pw/scf') + self.system_ch4_unlabeled = dpdata.System( + "abacus.scf/STRU.ch4", fmt="abacus/stru" + ) + + def tearDown(self): + if os.path.isfile("abacus.scf/INPUT"): + os.remove("abacus.scf/INPUT") + + def test_atom_names(self): + self.assertEqual(self.system_ch4.data["atom_names"], ["C", "H"]) + # self.assertEqual(self.system_h2o.data['atom_names'], ['O','H']) + self.assertEqual(self.system_ch4_unlabeled.data["atom_names"], ["C", "H"]) + + def test_atom_numbs(self): + self.assertEqual(self.system_ch4.data["atom_numbs"], [1, 4]) + # self.assertEqual(self.system_h2o.data['atom_numbs'], [64,128]) + self.assertEqual(self.system_ch4_unlabeled.data["atom_numbs"], [1, 4]) + + def test_atom_types(self): + ref_type = [0, 1, 1, 1, 1] + ref_type = np.array(ref_type) + for ii in range(ref_type.shape[0]): + self.assertEqual(self.system_ch4.data["atom_types"][ii], ref_type[ii]) + self.assertEqual(self.system_ch4_unlabeled["atom_types"][ii], ref_type[ii]) + # ref_type = [0]*64 + [1]*128 + # ref_type = np.array(ref_type) + # for ii in range(ref_type.shape[0]) : + # self.assertEqual(self.system_h2o.data['atom_types'][ii], ref_type[ii]) + + def test_cell(self): + # cell = 5.29177 * np.eye(3) + cell = bohr2ang * 10 * np.eye(3) + np.testing.assert_almost_equal(self.system_ch4.data["cells"][0], cell) + np.testing.assert_almost_equal(self.system_ch4_unlabeled.data["cells"][0], cell) + # fp = open('qe.scf/h2o_cell') + # cell = [] + # for ii in fp : + # cell.append([float(jj) for jj in ii.split()]) + # cell = np.array(cell) + # for ii in range(cell.shape[0]) : + # for jj in range(cell.shape[1]) : + # self.assertAlmostEqual(self.system_h2o.data['cells'][0][ii][jj], cell[ii][jj]) + # fp.close() + + def test_coord(self): + with open("abacus.scf/ch4_coord") as fp: + coord = [] + for ii in fp: + coord.append([float(jj) for jj in ii.split()]) + coord = np.array(coord) + np.testing.assert_almost_equal( + self.system_ch4.data["coords"][0], coord, decimal=5 + ) + np.testing.assert_almost_equal( + self.system_ch4_unlabeled.data["coords"][0], coord, decimal=5 + ) + + # fp = open('qe.scf/h2o_coord') + # coord = [] + # for ii in fp : + # coord.append([float(jj) for jj in ii.split()]) + # coord = np.array(coord) + # for ii in range(coord.shape[0]) : + # for jj in range(coord.shape[1]) : + # self.assertAlmostEqual(self.system_h2o.data['coords'][0][ii][jj], coord[ii][jj]) + # fp.close() + + def test_force(self): + with open("abacus.scf/ch4_force") as fp: + force = [] + for ii in fp: + force.append([float(jj) for jj in ii.split()]) + force = np.array(force) + np.testing.assert_almost_equal(self.system_ch4.data["forces"][0], force) + + # fp = open('qe.scf/h2o_force') + # force = [] + # for ii in fp : + # force.append([float(jj) for jj in ii.split()]) + # force = np.array(force) + # for ii in range(force.shape[0]) : + # for jj in range(force.shape[1]) : + # self.assertAlmostEqual(self.system_h2o.data['forces'][0][ii][jj], force[ii][jj]) + # fp.close() + + def test_virial(self): + with open("abacus.scf/ch4_virial") as fp: + virial = [] + for ii in fp: + virial.append([float(jj) for jj in ii.split()]) + virial = np.array(virial) + np.testing.assert_almost_equal( + self.system_ch4.data["virials"][0], virial, decimal=3 + ) + + # fp = open('qe.scf/h2o_virial') + # virial = [] + # for ii in fp : + # virial.append([float(jj) for jj in ii.split()]) + # virial = np.array(virial) + # for ii in range(virial.shape[0]) : + # for jj in range(virial.shape[1]) : + # self.assertAlmostEqual(self.system_h2o.data['virials'][0][ii][jj], virial[ii][jj], places = 2) + # fp.close() + + def test_energy(self): + ref_energy = -219.64991404276591 + self.assertAlmostEqual(self.system_ch4.data["energies"][0], ref_energy) + # ref_energy = -30007.651851226798 + # self.assertAlmostEqual(self.system_h2o.data['energies'][0], ref_energy) + + +class TestABACUSLabeledOutputFail(unittest.TestCase): + def setUp(self): + shutil.copy("abacus.scf/INPUT.fail", "abacus.scf/INPUT") + self.system_ch4 = dpdata.LabeledSystem("abacus.scf", fmt="abacus/scf") + # self.system_h2o = dpdata.LabeledSystem('qe.scf/02.out',fmt='qe/pw/scf') + self.system_ch4_unlabeled = dpdata.System( + "abacus.scf/STRU.ch4", fmt="abacus/stru" + ) + + def tearDown(self): + if os.path.isfile("abacus.scf/INPUT"): + os.remove("abacus.scf/INPUT") + + def test_return_zero(self): + self.assertEqual(len(self.system_ch4), 0) + + +class TestABACUSLabeledOutputNoFS(unittest.TestCase): + def setUp(self): + shutil.copy("abacus.scf/INPUT.ch4-noforcestress", "abacus.scf/INPUT") + + def tearDown(self): + if os.path.isfile("abacus.scf/INPUT"): + os.remove("abacus.scf/INPUT") + + def test_noforcestress_job(self): + # check below will not throw error + system_ch4 = dpdata.LabeledSystem("abacus.scf", fmt="abacus/scf") + # check the returned force is empty + self.assertFalse(system_ch4.data["forces"].size) + self.assertTrue("virials" not in system_ch4.data) + # test append self + system_ch4.append(system_ch4) + + +if __name__ == "__main__": + unittest.main() diff --git a/tests/test_abacus_relax.py b/tests/test_abacus_relax.py new file mode 100644 index 000000000..eb003fe2d --- /dev/null +++ b/tests/test_abacus_relax.py @@ -0,0 +1,192 @@ +from __future__ import annotations + +import os +import shutil +import unittest + +import numpy as np +from context import dpdata + +from dpdata.unit import LengthConversion + +bohr2ang = LengthConversion("bohr", "angstrom").value() + + +class TestABACUSRelaxLabeledOutput(unittest.TestCase): + def setUp(self): + shutil.copy( + "abacus.relax/OUT.abacus/running_cell-relax.log.normal", + "abacus.relax/OUT.abacus/running_cell-relax.log", + ) + shutil.copy( + "abacus.relax/STRU.h2o", + "abacus.relax/STRU", + ) + self.system = dpdata.LabeledSystem("abacus.relax", fmt="abacus/relax") + + def tearDown(self): + if os.path.isfile("abacus.relax/OUT.abacus/running_cell-relax.log"): + os.remove("abacus.relax/OUT.abacus/running_cell-relax.log") + if os.path.isfile("abacus.relax/STRU"): + os.remove("abacus.relax/STRU") + + def test_atom_names(self): + self.assertEqual(self.system.data["atom_names"], ["H", "O"]) + + def test_atom_numbs(self): + self.assertEqual(self.system.data["atom_numbs"], [2, 1]) + + def test_atom_types(self): + ref_type = np.array([0, 0, 1]) + for ii in range(ref_type.shape[0]): + self.assertEqual(self.system.data["atom_types"][ii], ref_type[ii]) + + def test_cell(self): + cell = bohr2ang * 28.0 * np.array([[1, 0, 0], [0, 1, 0], [0, 0, 1]]) + for idx in range(np.shape(self.system.data["cells"])[0]): + np.testing.assert_almost_equal( + cell, self.system.data["cells"][idx], decimal=5 + ) + + def test_coord(self): + with open("abacus.relax/coord.ref") as fp: + ref = [] + for ii in fp: + ref.append([float(jj) for jj in ii.split()]) + ref = np.array(ref) + ref = ref.reshape([5, 3, 3]) + np.testing.assert_almost_equal(self.system.data["coords"], ref, decimal=5) + + def test_force(self): + with open("abacus.relax/force.ref") as fp: + ref = [] + for ii in fp: + ref.append([float(jj) for jj in ii.split()]) + ref = np.array(ref) + ref = ref.reshape([5, 3, 3]) + np.testing.assert_almost_equal(self.system.data["forces"], ref, decimal=5) + + def test_virial(self): + with open("abacus.relax/virial.ref") as fp: + ref = [] + for ii in fp: + ref.append([float(jj) for jj in ii.split()]) + ref = np.array(ref) + ref = ref.reshape([5, 3, 3]) + np.testing.assert_almost_equal(self.system.data["virials"], ref, decimal=5) + + def test_stress(self): + with open("abacus.relax/stress.ref") as fp: + ref = [] + for ii in fp: + ref.append([float(jj) for jj in ii.split()]) + ref = np.array(ref) + ref = ref.reshape([5, 3, 3]) + np.testing.assert_almost_equal(self.system.data["stress"], ref, decimal=5) + + def test_energy(self): + ref_energy = np.array( + [-465.77753104, -464.35757552, -465.79307346, -465.80056811, -465.81235433] + ) + np.testing.assert_almost_equal(self.system.data["energies"], ref_energy) + + +class TestABACUSRelaxLabeledOutputAbnormal(unittest.TestCase): + def setUp(self): + shutil.copy( + "abacus.relax/OUT.abacus/running_cell-relax.log.abnormal", + "abacus.relax/OUT.abacus/running_cell-relax.log", + ) + shutil.copy( + "abacus.relax/STRU.h2o", + "abacus.relax/STRU", + ) + self.system = dpdata.LabeledSystem("abacus.relax", fmt="abacus/relax") + + def test_result(self): + data = self.system.data + self.assertEqual(len(data["coords"]), 4) + self.assertEqual(len(data["energies"]), len(data["coords"])) + self.assertEqual(len(data["cells"]), len(data["coords"])) + self.assertEqual(len(data["forces"]), len(data["coords"])) + self.assertEqual(len(data["stress"]), len(data["coords"])) + self.assertEqual(len(data["virials"]), len(data["coords"])) + np.testing.assert_almost_equal(data["energies"][3], -465.81235433) + + def tearDown(self): + if os.path.isfile("abacus.relax/OUT.abacus/running_cell-relax.log"): + os.remove("abacus.relax/OUT.abacus/running_cell-relax.log") + if os.path.isfile("abacus.relax/STRU"): + os.remove("abacus.relax/STRU") + + +class TestABACUSRelaxLabeledOutputNoStress(unittest.TestCase): + def setUp(self): + shutil.copy( + "abacus.relax/OUT.abacus/running_cell-relax.log.nostress", + "abacus.relax/OUT.abacus/running_cell-relax.log", + ) + shutil.copy( + "abacus.relax/STRU.Si", + "abacus.relax/STRU", + ) + + def test_result(self): + system = dpdata.LabeledSystem("abacus.relax", fmt="abacus/relax") + self.assertRaises(KeyError, lambda: system.data["virials"]) + + def tearDown(self): + if os.path.isfile("abacus.relax/OUT.abacus/running_cell-relax.log"): + os.remove("abacus.relax/OUT.abacus/running_cell-relax.log") + if os.path.isfile("abacus.relax/STRU"): + os.remove("abacus.relax/STRU") + + +class TestABACUSRelaxLabeledOutputV341(unittest.TestCase): + # Since ABACUS v3.4.1, the output format of force and stress has been changed. + def setUp(self): + shutil.copy( + "abacus.relax/OUT.abacus/running_cell-relax.log.v341", + "abacus.relax/OUT.abacus/running_cell-relax.log", + ) + shutil.copy( + "abacus.relax/STRU.Si", + "abacus.relax/STRU", + ) + self.system = dpdata.LabeledSystem("abacus.relax", fmt="abacus/relax") + + def test_force(self): + # with open("abacus.relax/force.v341.ref","w") as fp: + # for i in self.system.data["forces"]: + # for j in i: + # fp.write("%f %f %f\n" % tuple(j.tolist())) + with open("abacus.relax/force.v341.ref") as fp: + ref = [] + for ii in fp: + ref.append([float(jj) for jj in ii.split()]) + ref = np.array(ref) + ref = ref.reshape([4, 2, 3]) + np.testing.assert_almost_equal(self.system.data["forces"], ref, decimal=5) + + def test_stress(self): + # with open("abacus.relax/stress.v341.ref","w") as fp: + # for i in self.system.data["stress"]: + # for j in i: + # fp.write("%f %f %f\n" % tuple(j.tolist())) + with open("abacus.relax/stress.v341.ref") as fp: + ref = [] + for ii in fp: + ref.append([float(jj) for jj in ii.split()]) + ref = np.array(ref) + ref = ref.reshape([4, 3, 3]) + np.testing.assert_almost_equal(self.system.data["stress"], ref, decimal=5) + + def tearDown(self): + if os.path.isfile("abacus.relax/OUT.abacus/running_cell-relax.log"): + os.remove("abacus.relax/OUT.abacus/running_cell-relax.log") + if os.path.isfile("abacus.relax/STRU"): + os.remove("abacus.relax/STRU") + + +if __name__ == "__main__": + unittest.main() diff --git a/tests/test_abacus_spin.py b/tests/test_abacus_spin.py new file mode 100644 index 000000000..4fcbc904c --- /dev/null +++ b/tests/test_abacus_spin.py @@ -0,0 +1,208 @@ +from __future__ import annotations + +import os +import shutil +import unittest + +import numpy as np +from context import dpdata + + +class TestABACUSSpin(unittest.TestCase): + def setUp(self): + self.dump_path = "abacus.spin/dump" + os.makedirs(self.dump_path, exist_ok=True) + + def tearDown(self): + if os.path.isdir(self.dump_path): + shutil.rmtree(self.dump_path) + if os.path.isfile("abacus.spin/INPUT"): + os.remove("abacus.spin/INPUT") + + def test_scf(self): + os.system("cp abacus.spin/INPUT.scf abacus.spin/INPUT") + mysys = dpdata.LabeledSystem("abacus.spin", fmt="abacus/scf") + data = mysys.data + self.assertAlmostEqual(data["energies"][0], -6818.719409466637) + np.testing.assert_almost_equal( + data["spins"][0], + [ + [-0.0000002724, -0.0000001728, 2.4000001004], + [-0.0000003180, -0.0000002299, 2.3999994597], + ], + decimal=8, + ) + np.testing.assert_almost_equal( + data["force_mags"][0], + [ + [-0.0000175013, -0.0000418680, -0.3669618965], + [-0.0000161517, -0.0000195198, -0.3669821632], + ], + decimal=8, + ) + + # dump to deepmd-npy + mysys.to(file_name=self.dump_path, fmt="deepmd/npy") + self.assertTrue(os.path.isfile(f"{self.dump_path}/set.000/spin.npy")) + self.assertTrue(os.path.isfile(f"{self.dump_path}/set.000/force_mag.npy")) + + sys2 = dpdata.LabeledSystem(self.dump_path, fmt="deepmd/npy") + np.testing.assert_almost_equal(data["spins"], sys2.data["spins"], decimal=8) + np.testing.assert_almost_equal( + data["force_mags"], sys2.data["force_mags"], decimal=8 + ) + + def test_scf_nspin2(self): + os.system("cp abacus.spin/INPUT.scf.nspin2 abacus.spin/INPUT") + mysys = dpdata.LabeledSystem("abacus.spin", fmt="abacus/scf") + data = mysys.data + self.assertAlmostEqual(data["energies"][0], -6818.719409466637) + np.testing.assert_almost_equal( + data["spins"][0], + [ + [0, 0, 2.4000001004], + [0, 0, 2.3999994597], + ], + decimal=8, + ) + np.testing.assert_almost_equal( + data["force_mags"][0], + [ + [0, 0, -0.3669618965], + [0, 0, -0.3669821632], + ], + decimal=8, + ) + + # dump to deepmd-npy + mysys.to(file_name=self.dump_path, fmt="deepmd/npy") + self.assertTrue(os.path.isfile(f"{self.dump_path}/set.000/spin.npy")) + self.assertTrue(os.path.isfile(f"{self.dump_path}/set.000/force_mag.npy")) + + sys2 = dpdata.LabeledSystem(self.dump_path, fmt="deepmd/npy") + np.testing.assert_almost_equal(data["spins"], sys2.data["spins"], decimal=8) + np.testing.assert_almost_equal( + data["force_mags"], sys2.data["force_mags"], decimal=8 + ) + + def test_relax(self): + os.system("cp abacus.spin/INPUT.relax abacus.spin/INPUT") + mysys = dpdata.LabeledSystem("abacus.spin", fmt="abacus/relax") + data = mysys.data + spins_ref = np.array( + [ + [ + [1.16909819, 1.16895965, 1.16895485], + [1.16827825, 1.16832716, 1.16836899], + ], + [ + [1.25007143, 1.25006167, 1.25004587], + [1.25015764, 1.2501678, 1.25018344], + ], + [ + [1.24984994, 1.24977108, 1.24978313], + [1.24996533, 1.2500441, 1.25003208], + ], + ] + ) + magforces_ref = np.array( + [ + [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], + [ + [-0.16734626, -0.16735378, -0.16735617], + [-0.16836467, -0.16835897, -0.16835625], + ], + [ + [-0.16573406, -0.16574627, -0.1657445], + [-0.16619489, -0.16617948, -0.16618272], + ], + ] + ) + self.assertEqual(len(data["spins"]), 3) + self.assertEqual(len(data["force_mags"]), 3) + np.testing.assert_almost_equal(data["spins"], spins_ref, decimal=8) + np.testing.assert_almost_equal(data["force_mags"], magforces_ref, decimal=8) + + # dump to deepmd-npy + mysys.to(file_name=self.dump_path, fmt="deepmd/npy") + self.assertTrue(os.path.isfile(f"{self.dump_path}/set.000/spin.npy")) + self.assertTrue(os.path.isfile(f"{self.dump_path}/set.000/force_mag.npy")) + + sys2 = dpdata.LabeledSystem(self.dump_path, fmt="deepmd/npy") + np.testing.assert_almost_equal(data["spins"], sys2.data["spins"], decimal=8) + np.testing.assert_almost_equal( + data["force_mags"], sys2.data["force_mags"], decimal=8 + ) + + def test_md(self): + os.system("cp abacus.spin/INPUT.md abacus.spin/INPUT") + mysys = dpdata.LabeledSystem("abacus.spin", fmt="abacus/md") + data = mysys.data + spins_ref = np.array( + [ + [ + [1.16909819, 1.16895965, 1.16895485], + [1.16827825, 1.16832716, 1.16836899], + ], + [ + [1.2500362, 1.25007501, 1.2500655], + [1.25019078, 1.25015253, 1.25016188], + ], + [ + [1.24985138, 1.24976901, 1.2497695], + [1.24996388, 1.25004618, 1.25004561], + ], + [ + [1.24982513, 1.24985445, 1.24985336], + [1.25005073, 1.25001814, 1.25002065], + ], + ] + ) + magforces_ref = np.array( + [ + [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], + [ + [-0.16747275, -0.16747145, -0.16746776], + [-0.16853881, -0.16853935, -0.16854119], + ], + [ + [-0.16521817, -0.16523256, -0.16523212], + [-0.16549418, -0.16547867, -0.16547913], + ], + [ + [-0.16141172, -0.16140644, -0.1614127], + [-0.15901519, -0.15905932, -0.15904824], + ], + ] + ) + self.assertEqual(len(data["spins"]), 4) + self.assertEqual(len(data["force_mags"]), 4) + np.testing.assert_almost_equal(data["spins"], spins_ref, decimal=8) + np.testing.assert_almost_equal(data["force_mags"], magforces_ref, decimal=8) + + # dump to deepmd-npy + mysys.to(file_name=self.dump_path, fmt="deepmd/npy") + self.assertTrue(os.path.isfile(f"{self.dump_path}/set.000/spin.npy")) + self.assertTrue(os.path.isfile(f"{self.dump_path}/set.000/force_mag.npy")) + + sys2 = dpdata.LabeledSystem(self.dump_path, fmt="deepmd/npy") + np.testing.assert_almost_equal(data["spins"], sys2.data["spins"], decimal=8) + np.testing.assert_almost_equal( + data["force_mags"], sys2.data["force_mags"], decimal=8 + ) + + def test_read_stru_spin(self): + mysys = dpdata.System("abacus.spin/STRU.spin", fmt="abacus/stru") + self.assertTrue("spins" in mysys.data) + print(mysys.data["spins"]) + + """ + 0.0000000000 0.000000000 0.000000000 mag 0 0 2 + 0.1000000000 0.1000000000 0.1000000000 mag 3 + 0.2000000000 0.2000000000 0.2000000000 mag 3 angle1 90 + 0.3000000000 0.3000000000 0.3000000000 mag 3 4 0 angle1 90 angle2 90 + """ + np.testing.assert_almost_equal(mysys.data["spins"][0][0], [0, 0, 2], decimal=8) + np.testing.assert_almost_equal(mysys.data["spins"][0][1], [0, 0, 3], decimal=8) + np.testing.assert_almost_equal(mysys.data["spins"][0][2], [3, 0, 0], decimal=8) + np.testing.assert_almost_equal(mysys.data["spins"][0][3], [0, 5, 0], decimal=8) diff --git a/tests/test_abacus_stru_dump.py b/tests/test_abacus_stru_dump.py new file mode 100644 index 000000000..cf071920d --- /dev/null +++ b/tests/test_abacus_stru_dump.py @@ -0,0 +1,344 @@ +from __future__ import annotations + +import os +import shutil +import unittest + +from context import dpdata +from test_vasp_poscar_dump import myfilecmp + +from dpdata.abacus.stru import parse_pos_oneline + + +class TestStruDump(unittest.TestCase): + def setUp(self): + self.system_ch4 = dpdata.System("abacus.scf/STRU.ch4", fmt="stru") + + def tearDown(self): + if os.path.isfile("STRU_tmp"): + os.remove("STRU_tmp") + + def test_dump_stru(self): + self.system_ch4.to( + "stru", + "STRU_tmp", + mass=[12, 1], + pp_file=["C.upf", "H.upf"], + numerical_orbital=["C.orb", "H.orb"], + numerical_descriptor="jle.orb", + ) + myfilecmp(self, "abacus.scf/stru_test", "STRU_tmp") + + def test_read_stru(self): + my_sys = dpdata.System("abacus.scf/stru_test", fmt="stru") + self.assertEqual(my_sys.data["pp_files"], ["C.upf", "H.upf"]) + self.assertEqual(my_sys.data["orb_files"], ["C.orb", "H.orb"]) + self.assertEqual(my_sys.data["dpks_descriptor"], "jle.orb") + my_sys.to("stru", "STRU_tmp") + with open("STRU_tmp") as f: + c = f.read() + self.assertTrue("ATOMIC_SPECIES\nC 12.000 C.upf\nH 1.000 H.upf" in c) + self.assertTrue("NUMERICAL_ORBITAL\nC.orb\nH.orb" in c) + self.assertTrue("NUMERICAL_DESCRIPTOR\njle.orb" in c) + + def test_dump_stru_without_pporb(self): + self.system_ch4.to("stru", "STRU_tmp", mass=[12, 1]) + self.assertTrue(os.path.isfile("STRU_tmp")) + + def test_dumpStruLinkFile(self): + os.makedirs("abacus.scf/tmp", exist_ok=True) + self.system_ch4.to( + "stru", + "abacus.scf/tmp/STRU_tmp", + mass=[12, 1], + pp_file=["abacus.scf/C.upf", "abacus.scf/H.upf"], + numerical_orbital=["abacus.scf/C.orb", "abacus.scf/H.orb"], + numerical_descriptor="abacus.scf/jle.orb", + link_file=True, + ) + myfilecmp(self, "abacus.scf/stru_test", "abacus.scf/tmp/STRU_tmp") + + self.assertTrue(os.path.islink("abacus.scf/tmp/C.upf")) + self.assertTrue(os.path.islink("abacus.scf/tmp/H.upf")) + self.assertTrue(os.path.islink("abacus.scf/tmp/C.orb")) + self.assertTrue(os.path.islink("abacus.scf/tmp/H.orb")) + self.assertTrue(os.path.islink("abacus.scf/tmp/jle.orb")) + + if os.path.isdir("abacus.scf/tmp"): + shutil.rmtree("abacus.scf/tmp") + + def test_dump_stru_pporb_mismatch(self): + with self.assertRaises(KeyError, msg="pp_file is a dict and lack of pp for H"): + self.system_ch4.to( + "stru", + "STRU_tmp", + mass=[12, 1], + pp_file={"C": "C.upf", "O": "O.upf"}, + numerical_orbital={"C": "C.orb", "H": "H.orb"}, + ) + + with self.assertRaises( + ValueError, msg="pp_file is a list and lack of pp for H" + ): + self.system_ch4.to( + "stru", + "STRU_tmp", + mass=[12, 1], + pp_file=["C.upf"], + numerical_orbital={"C": "C.orb", "H": "H.orb"}, + ) + + with self.assertRaises( + KeyError, msg="numerical_orbital is a dict and lack of orbital for H" + ): + self.system_ch4.to( + "stru", + "STRU_tmp", + mass=[12, 1], + pp_file={"C": "C.upf", "H": "H.upf"}, + numerical_orbital={"C": "C.orb", "O": "O.orb"}, + ) + + with self.assertRaises( + ValueError, msg="numerical_orbital is a list and lack of orbital for H" + ): + self.system_ch4.to( + "stru", + "STRU_tmp", + mass=[12, 1], + pp_file=["C.upf", "H.upf"], + numerical_orbital=["C.orb"], + ) + + def test_dump_spinconstrain(self): + self.system_ch4.to( + "stru", + "STRU_tmp", + mass=[12, 1], + pp_file={"C": "C.upf", "H": "H.upf"}, + numerical_orbital={"C": "C.orb", "H": "H.orb"}, + mag=[4, [1, 1, 1], 1, 1, 1], + sc=[True, True, [True, False, True], False, True], + move=[1, 1, 1, 0, 0], + angle1=[None, None, 100, 90, 80], + angle2=[100, 90, 80, 70, None], + lambda_=[[0.1, 0.2, 0.3], [0.4, 0.5, 0.6], [0.7, 0.8, 0.9], None, None], + ) + + assert os.path.isfile("STRU_tmp") + with open("STRU_tmp") as f: + c = f.read() + + with open("abacus.scf/stru.ref") as f: + stru_ref = f.read() + assert c == stru_ref + + def test_dump_spin(self): + sys_tmp = dpdata.System("abacus.scf/stru.ref", fmt="stru") + sys_tmp.data["spins"] = [ + [[1, 2, 3], [4, 5, 6], [1, 1, 1], [2, 2, 2], [3, 3, 3]] + ] + sys_tmp.to( + "stru", + "STRU_tmp", + mass=[12, 1], + pp_file=["C.upf", "H.upf"], + numerical_orbital=["C.orb", "H.orb"], + ) + assert os.path.isfile("STRU_tmp") + with open("STRU_tmp") as f: + c = f.read() + stru_ref = """C +0.0 +1 +5.192682633809 4.557725978258 4.436846615358 1 1 1 mag 1.000000000000 2.000000000000 3.000000000000 +H +0.0 +4 +5.416431453540 4.011298860305 3.511161492417 1 1 1 mag 4.000000000000 5.000000000000 6.000000000000 +4.131588222365 4.706745191323 4.431136645083 1 1 1 mag 1.000000000000 1.000000000000 1.000000000000 +5.630930319126 5.521640894956 4.450356541303 0 0 0 mag 2.000000000000 2.000000000000 2.000000000000 +5.499851012568 4.003388899277 5.342621842622 0 0 0 mag 3.000000000000 3.000000000000 3.000000000000 +""" + self.assertTrue(stru_ref in c) + + def test_dump_move_from_vasp(self): + self.system = dpdata.System() + self.system.from_vasp_poscar(os.path.join("poscars", "POSCAR.oh.c")) + self.system.to( + "abacus/stru", + "STRU_tmp", + pp_file={"O": "O.upf", "H": "H.upf"}, + ) + assert os.path.isfile("STRU_tmp") + with open("STRU_tmp") as f: + c = f.read() + + stru_ref = """O +0.0 +1 +0.000000000000 0.000000000000 0.000000000000 1 1 0 +H +0.0 +1 +1.262185604418 0.701802783513 0.551388341420 0 0 0 +""" + self.assertTrue(stru_ref in c) + + self.system.to( + "abacus/stru", + "STRU_tmp", + pp_file={"O": "O.upf", "H": "H.upf"}, + move=[[True, False, True], [False, True, False]], + ) + assert os.path.isfile("STRU_tmp") + with open("STRU_tmp") as f: + c = f.read() + + stru_ref = """O +0.0 +1 +0.000000000000 0.000000000000 0.000000000000 1 0 1 +H +0.0 +1 +1.262185604418 0.701802783513 0.551388341420 0 1 0 +""" + self.assertTrue(stru_ref in c) + + def test_dump_chaotic_atomic_species(self): + import copy + + import numpy as np + + temp_system = copy.deepcopy(self.system_ch4) + temp_system.data["atom_types"] = np.array([1, 0, 1, 1, 1]) + temp_system.data["coords"] = np.array( + [[[1, 1, 1], [0, 0, 0], [2, 2, 2], [3, 3, 3], [4, 4, 4]]] + ) + temp_system.data["move"] = np.array( + [[[1, 0, 0], [0, 1, 1], [1, 1, 1], [1, 1, 1], [1, 1, 1]]] + ) + velocity = np.array([[1, 1, 1], [2, 2, 2], [3, 3, 3], [4, 4, 4], [5, 5, 5]]) + mag = np.array( + [[11, 11, 11], [22, 22, 22], [33, 33, 33], [44, 44, 44], [55, 55, 55]] + ) + constrain = np.array([1, 0, 1, 0, 1]) + sc = np.array([[0, 1, 1], [0, 0, 1], [1, 1, 1], [1, 1, 1], [1, 1, 1]]) + lambda_ = np.array( + [ + [0.1, 0.2, 0.3], + [0.4, 0.5, 0.6], + [0.7, 0.8, 0.9], + [1.0, 1.1, 1.2], + [1.3, 1.4, 1.5], + ] + ) + temp_system.to( + "stru", + "STRU_tmp", + velocity=velocity, + mag=mag, + constrain=constrain, + sc=sc, + lambda_=lambda_, + ) + + assert os.path.isfile("STRU_tmp") + with open("STRU_tmp") as f: + lines = f.read() + ref_c = """C +0.0 +1 +0.000000000000 0.000000000000 0.000000000000 0 1 1 v 2.000000000000 2.000000000000 2.000000000000 mag 22.000000000000 22.000000000000 22.000000000000 sc 0 0 1 lambda 0.400000000000 0.500000000000 0.600000000000 +H +0.0 +4 +1.000000000000 1.000000000000 1.000000000000 1 0 0 v 1.000000000000 1.000000000000 1.000000000000 mag 11.000000000000 11.000000000000 11.000000000000 sc 0 1 1 lambda 0.100000000000 0.200000000000 0.300000000000 +2.000000000000 2.000000000000 2.000000000000 1 1 1 v 3.000000000000 3.000000000000 3.000000000000 mag 33.000000000000 33.000000000000 33.000000000000 sc 1 1 1 lambda 0.700000000000 0.800000000000 0.900000000000 +3.000000000000 3.000000000000 3.000000000000 1 1 1 v 4.000000000000 4.000000000000 4.000000000000 mag 44.000000000000 44.000000000000 44.000000000000 sc 1 1 1 lambda 1.000000000000 1.100000000000 1.200000000000 +4.000000000000 4.000000000000 4.000000000000 1 1 1 v 5.000000000000 5.000000000000 5.000000000000 mag 55.000000000000 55.000000000000 55.000000000000 sc 1 1 1 lambda 1.300000000000 1.400000000000 1.500000000000""" + + self.assertTrue(ref_c in lines) + + +class TestABACUSParseStru(unittest.TestCase): + def test_parse_pos_oneline(self): + pos, move, velocity, magmom, angle1, angle2, constrain, lambda1 = ( + parse_pos_oneline( + "1.0 2.0 3.0 1 1 1 mag 1.0 2.0 3.0 v 1 1 1 angle1 100 angle2 90 sc 1 0 1 lambda 0.1 0.2 0.3" + ) + ) + self.assertEqual(pos, [1.0, 2.0, 3.0]) + self.assertEqual(move, [1, 1, 1]) + self.assertEqual(velocity, [1.0, 1.0, 1.0]) + self.assertEqual(magmom, [1.0, 2.0, 3.0]) + self.assertEqual(angle1, 100) + self.assertEqual(angle2, 90) + self.assertEqual(constrain, [1, 0, 1]) + self.assertEqual(lambda1, [0.1, 0.2, 0.3]) + + pos, move, velocity, magmom, angle1, angle2, constrain, lambda1 = ( + parse_pos_oneline("1 2 3 mag 1 sc 1 lambda 0.1") + ) + self.assertEqual(pos, [1, 2, 3]) + self.assertEqual(move, None) + self.assertEqual(velocity, None) + self.assertEqual(magmom, 1.0) + self.assertEqual(angle1, None) + self.assertEqual(angle2, None) + self.assertEqual(constrain, 1) + self.assertEqual(lambda1, 0.1) + + def test_parse_stru_error(self): + line = "1.0 2.0 3.0 1 1" + self.assertRaises(RuntimeError, parse_pos_oneline, line), line + + line = "1.0 2.0 3.0 1 1 1 mag 1.0 3.0 v 1 1 1" + self.assertRaises(RuntimeError, parse_pos_oneline, line), line + + line = "1.0 2.0 3.0 1 1 1 mag 1 2 3 4" + self.assertRaises(RuntimeError, parse_pos_oneline, line), line + + line = "1.0 2.0 3.0 1 1 1 v 1" + self.assertRaises(RuntimeError, parse_pos_oneline, line), line + + line = "1.0 2.0 3.0 1 1 1 v 1 1" + self.assertRaises(RuntimeError, parse_pos_oneline, line), line + + line = "1.0 2.0 3.0 1 1 1 v 1 1 1 1" + self.assertRaises(RuntimeError, parse_pos_oneline, line), line + + line = "1.0 2.0 3.0 1 1 1 1" + self.assertRaises(RuntimeError, parse_pos_oneline, line), line + + line = "1.0 2.0 3.0 1 1 1 angle1 " + self.assertRaises(RuntimeError, parse_pos_oneline, line), line + + line = "1.0 2.0 3.0 1 1 1 angle1 1 2" + self.assertRaises(RuntimeError, parse_pos_oneline, line), line + + line = "1.0 2.0 3.0 1 1 1 angle2" + self.assertRaises(RuntimeError, parse_pos_oneline, line), line + + line = "1.0 2.0 3.0 angle2 1 2" + self.assertRaises(RuntimeError, parse_pos_oneline, line), line + + line = "1.0 2.0 3.0 sc" + self.assertRaises(RuntimeError, parse_pos_oneline, line), line + + line = "1.0 2.0 3.0 sc 1 2" + self.assertRaises(RuntimeError, parse_pos_oneline, line), line + + line = "1.0 2.0 3.0 lambda" + self.assertRaises(RuntimeError, parse_pos_oneline, line), line + + line = "1.0 2.0 3.0 lambda 1 2" + self.assertRaises(RuntimeError, parse_pos_oneline, line), line + + line = "1.0 2.0 3.0 lambda 1 2 3 4" + self.assertRaises(RuntimeError, parse_pos_oneline, line), line + + +if __name__ == "__main__": + unittest.main() diff --git a/tests/test_amber_md.py b/tests/test_amber_md.py index d61b5c679..b0a060585 100644 --- a/tests/test_amber_md.py +++ b/tests/test_amber_md.py @@ -1,23 +1,58 @@ +from __future__ import annotations + import os -import unittest import shutil -from context import dpdata +import unittest + from comp_sys import CompLabeledSys, IsPBC +from context import dpdata + +try: + import parmed # noqa: F401 +except ModuleNotFoundError: + skip_parmed_related_test = True +else: + skip_parmed_related_test = False class TestAmberMD(unittest.TestCase, CompLabeledSys, IsPBC): - def setUp (self) : - self.system_1 = dpdata.LabeledSystem('amber/02_Heat', fmt = 'amber/md') - self.system_1.to('deepmd/npy','tmp.deepmd.npy') - self.system_2 = dpdata.LabeledSystem('tmp.deepmd.npy', fmt = 'deepmd/npy') + def setUp(self): + self.system_1 = dpdata.LabeledSystem("amber/02_Heat", fmt="amber/md") + self.system_1.to("deepmd/npy", "tmp.deepmd.npy") + self.system_2 = dpdata.LabeledSystem("tmp.deepmd.npy", fmt="deepmd/npy") + self.places = 5 + self.e_places = 4 + self.f_places = 6 + self.v_places = 6 + + def tearDown(self): + if os.path.exists("tmp.deepmd.npy"): + shutil.rmtree("tmp.deepmd.npy") + + +@unittest.skipIf( + skip_parmed_related_test, "skip parmed related test. install parmed to fix" +) +class TestAmberMDTarget(unittest.TestCase, CompLabeledSys, IsPBC): + def setUp(self): + ll = "amber/corr/low_level" + ncfile = "amber/corr/rc.nc" + parmfile = "amber/corr/qmmm.parm7" + target = ":1" + self.system_1 = dpdata.LabeledSystem( + ll, + nc_file=ncfile, + parm7_file=parmfile, + fmt="amber/md", + use_element_symbols=target, + ) + self.system_2 = dpdata.LabeledSystem("amber/corr/dp_ll", fmt="deepmd/npy") + self.places = 5 self.e_places = 4 self.f_places = 6 self.v_places = 6 - def tearDown(self) : - if os.path.exists('tmp.deepmd.npy'): - shutil.rmtree('tmp.deepmd.npy') -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() diff --git a/tests/test_amber_sqm.py b/tests/test_amber_sqm.py new file mode 100644 index 000000000..b7f091100 --- /dev/null +++ b/tests/test_amber_sqm.py @@ -0,0 +1,83 @@ +from __future__ import annotations + +import os +import shutil +import unittest + +from comp_sys import CompLabeledSys, CompSys, IsNoPBC +from context import dpdata + +try: + from dpdata import BondOrderSystem # noqa: F401 +except ImportError: + skip_bond_order_system = True +else: + skip_bond_order_system = False + + +class TestAmberSqmOut(unittest.TestCase, CompSys, IsNoPBC): + def setUp(self): + self.system_1 = dpdata.System("amber/sqm_no_forces.out", fmt="sqm/out") + self.system_1.to("deepmd/npy", "tmp.sqm.noforces") + self.system_2 = dpdata.System("tmp.sqm.noforces", fmt="deepmd/npy") + self.places = 5 + self.e_places = 4 + self.f_places = 6 + self.v_places = 6 + + def tearDown(self): + if os.path.exists("tmp.sqm.noforces"): + shutil.rmtree("tmp.sqm.noforces") + + +class TestAmberSqmOutLabeled(unittest.TestCase, CompLabeledSys, IsNoPBC): + def setUp(self): + self.system_1 = dpdata.LabeledSystem("amber/sqm_forces.out", fmt="sqm/out") + self.system_1.to("deepmd/npy", "tmp.sqm.forces") + self.system_2 = dpdata.LabeledSystem("tmp.sqm.forces", fmt="deepmd/npy") + self.places = 5 + self.e_places = 4 + self.f_places = 6 + self.v_places = 6 + + def tearDown(self): + if os.path.exists("tmp.sqm.forces"): + shutil.rmtree("tmp.sqm.forces") + + +class TestAmberSqmOutOpt(unittest.TestCase, CompLabeledSys, IsNoPBC): + def setUp(self): + self.system_1 = dpdata.LabeledSystem("amber/sqm_opt.out", fmt="sqm/out") + self.system_1.to("deepmd/npy", "tmp.sqm.opt") + self.system_2 = dpdata.LabeledSystem("tmp.sqm.opt", fmt="deepmd/npy") + self.places = 5 + self.e_places = 4 + self.f_places = 6 + self.v_places = 6 + + def tearDown(self): + if os.path.exists("tmp.sqm.opt"): + shutil.rmtree("tmp.sqm.opt") + + +@unittest.skipIf( + skip_bond_order_system, + "dpdata does not have BondOrderSystem. One may install rdkit to fix.", +) +class TestAmberSqmIn(unittest.TestCase): + def setUp(self): + self.system = dpdata.BondOrderSystem( + "amber/methane.mol", fmt="mol", type_map=["H", "C"] + ) + with open("amber/sqm.in") as f: + self.sqm_in = f.read() + + def test_sqm_in(self): + self.system.to("sqm/in", "amber/sqm_test.in") + with open("amber/sqm_test.in") as f: + self.sqm_in_test = f.read() + self.assertEqual(self.sqm_in, self.sqm_in_test) + + def tearDown(self): + if os.path.isfile("amber/sqm_test.in"): + os.remove("amber/sqm_test.in") diff --git a/tests/test_ase_traj.py b/tests/test_ase_traj.py new file mode 100644 index 000000000..98bc8bc04 --- /dev/null +++ b/tests/test_ase_traj.py @@ -0,0 +1,95 @@ +from __future__ import annotations + +import unittest + +from comp_sys import CompLabeledSys, CompSys, IsPBC +from context import dpdata + +try: + import ase # noqa: F401 +except ModuleNotFoundError: + skip_ase = True +else: + skip_ase = False + + +@unittest.skipIf(skip_ase, "skip ase related test. install ase to fix") +@unittest.skip("This test is broken") +class TestASEtraj1(unittest.TestCase, CompLabeledSys, IsPBC): + def setUp(self): + self.multi_systems = dpdata.MultiSystems.from_file( + "ase_traj/HeAlO.traj", fmt="ase/structure" + ) + self.system_1 = self.multi_systems.systems["Al0He4O0"] + self.system_2 = dpdata.LabeledSystem("ase_traj/Al0He4O0", fmt="deepmd") + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 4 + + +@unittest.skipIf(skip_ase, "skip ase related test. install ase to fix") +class TestASEtraj2(unittest.TestCase, CompLabeledSys, IsPBC): + def setUp(self): + self.system_temp0 = dpdata.MultiSystems.from_file( + file_name="ase_traj/HeAlO.traj", fmt="ase/structure" + ) + self.system_1 = self.system_temp0.systems["Al2He1O3"] # .sort_atom_types() + self.system_temp1 = dpdata.LabeledSystem("ase_traj/Al2He1O3", fmt="deepmd") + self.system_temp2 = dpdata.LabeledSystem("ase_traj/Al4He4O6", fmt="deepmd") + self.system_temp3 = dpdata.MultiSystems(self.system_temp2, self.system_temp1) + self.system_2 = self.system_temp3.systems["Al2He1O3"] + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 4 + + +@unittest.skipIf(skip_ase, "skip ase related test. install ase to fix") +class TestASEtraj3(unittest.TestCase, CompSys, IsPBC): + def setUp(self): + self.system_1 = dpdata.System("ase_traj/MoS2", fmt="deepmd") + self.system_2 = dpdata.System("ase_traj/MoS2.traj", fmt="ase/traj") + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 4 + + +@unittest.skipIf(skip_ase, "skip ase related test. install ase to fix") +class TestASEtraj3Labeled(unittest.TestCase, CompLabeledSys, IsPBC): + def setUp(self): + self.system_1 = dpdata.LabeledSystem("ase_traj/MoS2", fmt="deepmd") + self.system_2 = dpdata.LabeledSystem("ase_traj/MoS2.traj", fmt="ase/traj") + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 4 + + +@unittest.skipIf(skip_ase, "skip ase related test. install ase to fix") +class TestASEtraj4(unittest.TestCase, CompSys, IsPBC): + def setUp(self): + self.system_1 = dpdata.System("ase_traj/MoS2", fmt="deepmd") + self.system_1.to(file_name="ase_traj/tmp.traj", fmt="ase/traj") + self.system_2 = dpdata.System("ase_traj/tmp.traj", fmt="ase/traj") + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 4 + + +@unittest.skipIf(skip_ase, "skip ase related test. install ase to fix") +class TestASEtraj4Labeled(unittest.TestCase, CompLabeledSys, IsPBC): + def setUp(self): + self.system_1 = dpdata.LabeledSystem("ase_traj/MoS2", fmt="deepmd") + self.system_1.to(file_name="ase_traj/tmp1.traj", fmt="ase/traj") + self.system_2 = dpdata.LabeledSystem("ase_traj/tmp1.traj", fmt="ase/traj") + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 4 + + +if __name__ == "__main__": + unittest.main() diff --git a/tests/test_bond_order_system.py b/tests/test_bond_order_system.py new file mode 100644 index 000000000..104e18f1f --- /dev/null +++ b/tests/test_bond_order_system.py @@ -0,0 +1,156 @@ +from __future__ import annotations + +import glob +import os +import unittest + +from context import dpdata + +try: + from rdkit import Chem + from rdkit.Chem import AllChem + +except ImportError: + skip_bond_order_system = True +else: + skip_bond_order_system = False + +import shutil +from copy import deepcopy + +import numpy as np + + +@unittest.skipIf( + skip_bond_order_system, + "dpdata does not have BondOrderSystem. One may install rdkit to fix.", +) +class TestBondOrderSystem(unittest.TestCase): + def test_from_rdkit_mol(self): + mol = Chem.MolFromSmiles("CC") + mol = Chem.AddHs(mol) + AllChem.EmbedMultipleConfs(mol, 10) + system = dpdata.BondOrderSystem(rdkit_mol=mol) + self.assertEqual(system.get_nframes(), 10) + self.assertEqual(system.get_nbonds(), 7) + + def test_from_mol_file(self): + syst = dpdata.BondOrderSystem( + "bond_order/CH3OH.mol", fmt="mol", type_map=["O", "C", "H"] + ) + self.assertEqual(syst.get_nframes(), 1) + self.assertEqual(syst.get_nbonds(), 5) + self.assertEqual(syst.get_natoms(), 6) + self.assertEqual(syst["atom_names"], ["O", "C", "H"]) + self.assertAlmostEqual(syst["coords"][0][0][0], -0.3858) + + def test_from_sdf_file(self): + syst = dpdata.BondOrderSystem("bond_order/methane.sdf", type_map=["C", "H"]) + self.assertEqual(syst.get_nframes(), 4) + self.assertEqual(syst.get_nbonds(), 4) + self.assertEqual(syst.get_natoms(), 5) + self.assertEqual(syst["atom_names"], ["C", "H"]) + self.assertAlmostEqual(syst["coords"][0][0][0], 0.0059) + self.assertAlmostEqual(syst["coords"][1][0][0], 0.0043) + self.assertAlmostEqual(syst["coords"][2][0][0], 0.0071) + self.assertAlmostEqual(syst["coords"][3][0][0], 0.0032) + + def test_from_sdf_file_err(self): + self.assertRaises( + ValueError, dpdata.BondOrderSystem, "bond_order/methane_ethane.sdf" + ) + + def test_regularize_formal_charges(self): + non_regular = Chem.MolFromMolFile( + "bond_order/formal_charge.mol", removeHs=False + ) + regular = dpdata.BondOrderSystem("bond_order/formal_charge.mol", fmt="mol") + self.assertFalse(non_regular) + self.assertTrue(isinstance(regular.rdkit_mol, Chem.rdchem.Mol)) + + def test_formal_charge(self): + names = [ + "C5H5-", + "CH3CC-", + "CH3NC", + "CH3NH3+", + "CH3NO2", + "OCH3+", + "gly", + "arg", + "oxpy", + "CH3OPO3_2-", + "CH3PH3+", + "CH3OAsO3_2-", + "CH3SH", + "CH3_2SO", + "CH3_2SO2", + "CH3SO3-", + "BOH4-", + ] + charges = [-1, -1, 0, 1, 0, 1, 0, 1, 0, -2, 1, -2, 0, 0, 0, -1, -1] + mols = [dpdata.BondOrderSystem(f"bond_order/{name}.mol") for name in names] + self.assertEqual(charges, [mol.get_charge() for mol in mols]) + + def test_read_other_format_without_bond_info(self): + self.assertRaises(RuntimeError, dpdata.BondOrderSystem, "gromacs/1h.gro") + + def test_dump_to_deepmd_raw(self): + syst = dpdata.BondOrderSystem("bond_order/methane.sdf", fmt="sdf") + syst.to_deepmd_raw("bond_order/methane") + formal_charges = list(np.loadtxt("bond_order/methane/formal_charges.raw")) + self.assertTrue(formal_charges, [0 for _ in range(5)]) + bonds = np.loadtxt("bond_order/methane/bonds.raw") + for bond_idx in range(4): + for ii in range(3): + self.assertEqual(syst["bonds"][bond_idx][ii], bonds[bond_idx][ii]) + shutil.rmtree("bond_order/methane") + + def test_dump_to_deepmd_npy(self): + syst = dpdata.BondOrderSystem("bond_order/methane.sdf", fmt="sdf") + syst.to_deepmd_npy("bond_order/methane") + formal_charges = list(np.loadtxt("bond_order/methane/formal_charges.raw")) + self.assertTrue(formal_charges, [0 for _ in range(5)]) + bonds = np.loadtxt("bond_order/methane/bonds.raw") + for bond_idx in range(4): + for ii in range(3): + self.assertEqual(syst["bonds"][bond_idx][ii], bonds[bond_idx][ii]) + shutil.rmtree("bond_order/methane") + + def test_dump_to_sdf_file(self): + s1 = dpdata.BondOrderSystem("bond_order/methane.sdf", fmt="sdf") + s2 = deepcopy(s1) + s2.data["coords"] += 1.0 + s2.to_sdf_file("bond_order/test.sdf") + + nsyst = dpdata.BondOrderSystem("bond_order/test.sdf", fmt="sdf") + self.assertEqual(nsyst["coords"][0, 0, 0] - s1["coords"][0, 0, 0], 1.0) + os.remove("bond_order/test.sdf") + + def test_sanitize_mol_obabel(self): + cnt = 0 + for sdf_file in glob.glob("bond_order/refined-set-ligands/obabel/*sdf"): + syst = dpdata.BondOrderSystem( + sdf_file, sanitize_level="high", verbose=False + ) + if syst.rdkit_mol is None: + cnt += 1 + self.assertEqual(cnt, 0) + + def test_sanitize_mol_origin(self): + cnt = 0 + for sdf_file in glob.glob("bond_order/refined-set-ligands/origin/*sdf"): + syst = dpdata.BondOrderSystem( + sdf_file, sanitize_level="high", verbose=False + ) + if syst.rdkit_mol is None: + cnt += 1 + self.assertEqual(cnt, 0) + + def tearDown(self): + if os.path.exists("tests/.cache"): + shutil.rmtree("tests/.cache") + + +if __name__ == "__main__": + unittest.main() diff --git a/tests/test_cell_to_low_triangle.py b/tests/test_cell_to_low_triangle.py index ca60b35d1..34d0a90ae 100644 --- a/tests/test_cell_to_low_triangle.py +++ b/tests/test_cell_to_low_triangle.py @@ -1,49 +1,69 @@ -import os -import numpy as np +from __future__ import annotations + import unittest + +import numpy as np from context import dpdata + class TestCellToLowTriangle(unittest.TestCase): def test_func1(self): - cell_1 = dpdata.cp2k.cell.cell_to_low_triangle(6,6,6,np.pi*1/2, np.pi*1/2, np.pi*1/2) - cell_2 = np.asarray([[6,0,0],[0,6,0],[0,0,6]]) + cell_1 = dpdata.cp2k.cell.cell_to_low_triangle( + 6, 6, 6, np.pi * 1 / 2, np.pi * 1 / 2, np.pi * 1 / 2 + ) + cell_2 = np.asarray([[6, 0, 0], [0, 6, 0], [0, 0, 6]]) for ii in range(3): for jj in range(3): - self.assertAlmostEqual(cell_1[ii,jj], cell_2[ii,jj], places=6) + self.assertAlmostEqual(cell_1[ii, jj], cell_2[ii, jj], places=6) def test_func2(self): - cell_1 = dpdata.cp2k.cell.cell_to_low_triangle(6,6,6,np.pi*1/3, np.pi*1/3, np.pi*1/3) - cell_2 = np.asarray([ - [6,0,0], - [3,3*np.sqrt(3),0], - [3,np.sqrt(3),2*np.sqrt(6)]]) + cell_1 = dpdata.cp2k.cell.cell_to_low_triangle( + 6, 6, 6, np.pi * 1 / 3, np.pi * 1 / 3, np.pi * 1 / 3 + ) + cell_2 = np.asarray( + [[6, 0, 0], [3, 3 * np.sqrt(3), 0], [3, np.sqrt(3), 2 * np.sqrt(6)]] + ) for ii in range(3): for jj in range(3): - self.assertAlmostEqual(cell_1[ii,jj], cell_2[ii,jj], places=6) + self.assertAlmostEqual(cell_1[ii, jj], cell_2[ii, jj], places=6) def test_func3(self): - cell_1 = dpdata.cp2k.cell.cell_to_low_triangle(6,7,8,np.pi*133/180,np.pi*84/180,np.pi*69/180) - cell_2 = np.asarray([[ 6.0, 0.0, 0.0], - [ 2.5085757, 6.535063 , 0.0], - [ 0.8362277, -6.1651506, 5.0290794]], dtype='float32') + cell_1 = dpdata.cp2k.cell.cell_to_low_triangle( + 6, 7, 8, np.pi * 133 / 180, np.pi * 84 / 180, np.pi * 69 / 180 + ) + cell_2 = np.asarray( + [ + [6.0, 0.0, 0.0], + [2.5085757, 6.535063, 0.0], + [0.8362277, -6.1651506, 5.0290794], + ], + dtype="float32", + ) for ii in range(3): for jj in range(3): - self.assertAlmostEqual(cell_1[ii,jj], cell_2[ii,jj], places=6) + self.assertAlmostEqual(cell_1[ii, jj], cell_2[ii, jj], places=6) def test_func4(self): with self.assertRaises(Exception) as c: - dpdata.cp2k.cell.cell_to_low_triangle(0.1,6,6,np.pi*1/2,np.pi*1/2,np.pi*1/2) + dpdata.cp2k.cell.cell_to_low_triangle( + 0.1, 6, 6, np.pi * 1 / 2, np.pi * 1 / 2, np.pi * 1 / 2 + ) self.assertTrue("A==0.1" in str(c.exception)) def test_func5(self): with self.assertRaises(Exception) as c: - dpdata.cp2k.cell.cell_to_low_triangle(6,6,6,np.pi*3/180,np.pi*1/2,np.pi*1/2) + dpdata.cp2k.cell.cell_to_low_triangle( + 6, 6, 6, np.pi * 3 / 180, np.pi * 1 / 2, np.pi * 1 / 2 + ) self.assertTrue("alpha" in str(c.exception)) def test_func6(self): with self.assertRaises(Exception) as c: - dpdata.cp2k.cell.cell_to_low_triangle(6,7,8,np.pi*153/180,np.pi*84/180,np.pi*69/180) + dpdata.cp2k.cell.cell_to_low_triangle( + 6, 7, 8, np.pi * 153 / 180, np.pi * 84 / 180, np.pi * 69 / 180 + ) self.assertTrue("lz^2" in str(c.exception)) -if __name__ == '__main__': + +if __name__ == "__main__": unittest.main() diff --git a/tests/test_cli.py b/tests/test_cli.py new file mode 100644 index 000000000..9d70db5ff --- /dev/null +++ b/tests/test_cli.py @@ -0,0 +1,40 @@ +from __future__ import annotations + +import subprocess as sp +import sys +import unittest + +from context import dpdata +from poscars.poscar_ref_oh import TestPOSCARoh + + +class TestCli(unittest.TestCase, TestPOSCARoh): + @classmethod + def setUpClass(cls) -> None: + sp.check_output( + [ + "dpdata", + "poscars/conf.lmp", + "--type-map", + "O", + "H", + "-olammps/lmp", + "-O", + "tmp.lmp", + "--no-labeled", + ] + ) + cls.system = dpdata.System("tmp.lmp", fmt="lammps/lmp", type_map=["O", "H"]) + + @classmethod + def tearDownClass(cls) -> None: + cls.system = None + + +class TestClassScript(unittest.TestCase): + def test_class_script(self): + expected_version = dpdata.__version__ + output = sp.check_output([sys.executable, "-m", "dpdata", "--version"]).decode( + "ascii" + ) + assert output.splitlines()[0] == f"dpdata v{expected_version}" diff --git a/tests/test_corr.py b/tests/test_corr.py new file mode 100644 index 000000000..a7c6f7c4a --- /dev/null +++ b/tests/test_corr.py @@ -0,0 +1,55 @@ +from __future__ import annotations + +import unittest + +from comp_sys import CompLabeledSys, IsPBC +from context import dpdata + + +class TestCorr(unittest.TestCase, CompLabeledSys, IsPBC): + """Make a test to get a correction of two systems. + + Reference + --------- + https://doi.org/10.26434/chemrxiv.14120447 + """ + + def setUp(self): + ll = "amber/corr/low_level" + hl = "amber/corr/high_level" + ncfile = "amber/corr/rc.nc" + parmfile = "amber/corr/qmmm.parm7" + ep = r"@%EP" + target = ":1" + cutoff = 6.0 + interactwith = f"({target})<:{cutoff:f}&!{ep}" + s_ll = dpdata.LabeledSystem("amber/corr/dp_ll", fmt="deepmd/npy") + s_hl = dpdata.LabeledSystem("amber/corr/dp_hl", fmt="deepmd/npy") + self.system_1 = s_ll.correction(s_hl) + self.system_2 = dpdata.LabeledSystem("amber/corr/dp_corr", fmt="deepmd/npy") + self.places = 5 + self.e_places = 4 + self.f_places = 6 + self.v_places = 6 + + +class TestCorrMulti(unittest.TestCase, CompLabeledSys, IsPBC): + """Make a test to get a correction of two MultiSystems.""" + + def setUp(self): + s_ll = dpdata.MultiSystems( + dpdata.LabeledSystem("amber/corr/dp_ll", fmt="deepmd/npy") + ) + s_hl = dpdata.MultiSystems( + dpdata.LabeledSystem("amber/corr/dp_hl", fmt="deepmd/npy") + ) + self.system_1 = tuple(s_ll.correction(s_hl).systems.values())[0] + self.system_2 = dpdata.LabeledSystem("amber/corr/dp_corr", fmt="deepmd/npy") + self.places = 5 + self.e_places = 4 + self.f_places = 6 + self.v_places = 6 + + +if __name__ == "__main__": + unittest.main() diff --git a/tests/test_cp2k_aimd_output.py b/tests/test_cp2k_aimd_output.py index 3eb0ce789..46f292b11 100644 --- a/tests/test_cp2k_aimd_output.py +++ b/tests/test_cp2k_aimd_output.py @@ -1,17 +1,59 @@ -import os -import numpy as np +# %% +from __future__ import annotations + import unittest -from context import dpdata + from comp_sys import CompLabeledSys +from context import dpdata + +# %% class TestCp2kAimdOutput(unittest.TestCase, CompLabeledSys): - def setUp (self) : - self.system_1 = dpdata.LabeledSystem('cp2k/aimd',fmt='cp2k/aimd_output') - self.system_2 = dpdata.LabeledSystem('cp2k/aimd/deepmd', fmt='deepmd/raw') + def setUp(self): + self.system_1 = dpdata.LabeledSystem("cp2k/aimd", fmt="cp2k/aimd_output") + self.system_2 = dpdata.LabeledSystem("cp2k/aimd/deepmd", fmt="deepmd/npy") + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 4 + + +class TestCp2kAimdStressOutput(unittest.TestCase, CompLabeledSys): + def setUp(self): + self.system_1 = dpdata.LabeledSystem("cp2k/aimd_stress", fmt="cp2k/aimd_output") + self.system_2 = dpdata.LabeledSystem( + "cp2k/aimd_stress/deepmd", fmt="deepmd/npy" + ) self.places = 6 self.e_places = 6 self.f_places = 6 self.v_places = 4 -if __name__ == '__main__': + +# class TestCp2kAimdRestartOutput(unittest.TestCase, CompLabeledSys): +# def setUp(self): +# self.system_1 = dpdata.LabeledSystem('cp2k/restart_aimd',fmt='cp2k/aimd_output', restart=True) +# self.system_2 = dpdata.LabeledSystem('cp2k/restart_aimd/deepmd', fmt='deepmd/raw') +# self.places = 6 +# self.e_places = 6 +# self.f_places = 6 +# self.v_places = 4 +# +# class TestCp2kAimdOutputError(unittest.TestCase): +# def setUp(self): +# pass +# +# def restart_error(self): +# with self.assertRaises(AssertionError): +# dpdata.LabeledSystem('cp2k/restart_aimd', fmt='cp2k/aimd_output', restart=False) + +if __name__ == "__main__": unittest.main() + + +# %% +# print(1) +# system_1 = dpda.La +# system_1 = dpdata.LabeledSystem('cp2k/restart_aimd',fmt='cp2k/aimd_output', restart=True) + +# %% diff --git a/tests/test_cp2k_output.py b/tests/test_cp2k_output.py index 2ed548c12..da58e87ce 100644 --- a/tests/test_cp2k_output.py +++ b/tests/test_cp2k_output.py @@ -1,57 +1,75 @@ -import os -import numpy as np +from __future__ import annotations + import unittest + +from comp_sys import CompLabeledSys from context import dpdata -class TestCP2KSinglePointEnergy: - def test_atom_names(self): - self.assertEqual(self.system.data['atom_names'], ['Fe','O']) - def test_atom_numbs(self): - self.assertEqual(self.system.data['atom_numbs'], [12,18]) - def test_atom_types(self): - ref_type = np.loadtxt('cp2k/ref_type') - for ii in range(ref_type.shape[0]) : - self.assertEqual(self.system.data['atom_types'][ii], ref_type[ii]) - def test_cell(self): - cell = np.loadtxt('cp2k/ref_cell') - for ii in range(cell.shape[0]) : - for jj in range(cell.shape[1]) : - self.assertEqual(self.system.data['cells'][0][ii][jj], cell[ii][jj]) + +class TestCp2kNormalOutput(unittest.TestCase, CompLabeledSys): + def setUp(self): + self.system_1 = dpdata.LabeledSystem( + "cp2k/cp2k_normal_output/cp2k_output", fmt="cp2k/output" + ) + self.system_2 = dpdata.LabeledSystem( + "cp2k/cp2k_normal_output/deepmd", fmt="deepmd/npy" + ) + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 4 + + +class TestCP2KDuplicateHeader(unittest.TestCase, CompLabeledSys): + def setUp(self): + self.system_1 = dpdata.LabeledSystem( + "cp2k/cp2k_duplicate_header/cp2k_output_duplicate_header", fmt="cp2k/output" + ) + self.system_2 = dpdata.LabeledSystem( + "cp2k/cp2k_duplicate_header/deepmd", fmt="deepmd/npy" + ) + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 4 - def test_coord(self): - coord = np.loadtxt('cp2k/ref_coord') - for ii in range(coord.shape[0]) : - for jj in range(coord.shape[1]) : - self.assertEqual(self.system.data['coords'][0][ii][jj], coord[ii][jj]) +class TestCp2kReplaceElementOutput(unittest.TestCase, CompLabeledSys): + def setUp(self): + self.system_1 = dpdata.LabeledSystem( + "cp2k/cp2k_element_replace/cp2k_output_element_replace", fmt="cp2k/output" + ) + self.system_2 = dpdata.LabeledSystem( + "cp2k/cp2k_element_replace/deepmd", fmt="deepmd/npy" + ) + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 4 - def test_force(self): - #eV = 2.72113838565563E+01 - #angstrom = 5.29177208590000E-01 - force = np.loadtxt('cp2k/ref_force') - for ii in range(force.shape[0]) : - for jj in range(force.shape[1]) : - self.assertEqual(self.system.data['forces'][0][ii][jj], force[ii][jj]) - def test_energy(self): - #eV = 2.72113838565563E+01 - ref_energy = -48061.44424374075 - self.assertEqual(self.system.data['energies'][0], ref_energy) +class TestNonCoveragedCP2KOutput(unittest.TestCase): + def setUp(self): + self.system = dpdata.LabeledSystem("cp2k/cp2k_nocon_output", fmt="cp2k/output") - def test_virial(self): - virial = np.loadtxt("cp2k/ref_virial") - for ii in range(virial.shape[0]) : - for jj in range(virial.shape[1]) : - self.assertEqual(self.system.data['virials'][0][ii][jj], virial[ii][jj]) + def test_atom_types(self): + self.assertEqual(self.system.data["atom_types"], []) + def test_cells(self): + self.assertEqual(self.system.data["cells"], []) + def test_coords(self): + self.assertEqual(self.system.data["coords"], []) + def test_energies(self): + self.assertEqual(self.system.data["energies"], []) -class TestCP2KLabeledOutput(unittest.TestCase, TestCP2KSinglePointEnergy): + def test_forces(self): + self.assertEqual(self.system.data["forces"], []) - def setUp(self): - self.system = dpdata.LabeledSystem('cp2k/cp2k_output', fmt = 'cp2k/output') + def test_virials(self): + self.assertFalse("virials" in self.system.data) -if __name__ == '__main__': - unittest.main() +if __name__ == "__main__": + unittest.main() diff --git a/tests/test_custom_data_type.py b/tests/test_custom_data_type.py new file mode 100644 index 000000000..b26b0f172 --- /dev/null +++ b/tests/test_custom_data_type.py @@ -0,0 +1,186 @@ +from __future__ import annotations + +import unittest +import warnings + +import h5py # noqa: TID253 +import numpy as np + +import dpdata +from dpdata.data_type import Axis, DataType + + +class TestDataType(unittest.TestCase): + """Test DataType class methods.""" + + def setUp(self): + # Store original DTYPES to restore later + self.original_dtypes = dpdata.System.DTYPES + + def tearDown(self): + # Restore original DTYPES + dpdata.System.DTYPES = self.original_dtypes + + def test_eq(self): + """Test equality method.""" + dt1 = DataType("test", np.ndarray, shape=(Axis.NFRAMES, 3)) + dt2 = DataType("test", np.ndarray, shape=(Axis.NFRAMES, 3)) + dt3 = DataType("other", np.ndarray, shape=(Axis.NFRAMES, 3)) + + self.assertTrue(dt1 == dt2) + self.assertFalse(dt1 == dt3) + self.assertFalse(dt1 == "not a DataType") + + def test_repr(self): + """Test string representation.""" + dt = DataType("test", np.ndarray, shape=(Axis.NFRAMES, 3)) + expected = ( + "DataType(name='test', dtype=ndarray, " + "shape=(, 3), required=True, " + "deepmd_name='test')" + ) + self.assertEqual(repr(dt), expected) + + def test_register_same_data_type_no_warning(self): + """Test registering identical DataType instances should not warn.""" + dt1 = DataType("test_same", np.ndarray, shape=(Axis.NFRAMES, 3)) + dt2 = DataType("test_same", np.ndarray, shape=(Axis.NFRAMES, 3)) + + # Register first time + dpdata.System.register_data_type(dt1) + + # Register same DataType again - should not warn + with warnings.catch_warnings(record=True) as w: + warnings.simplefilter("always") + dpdata.System.register_data_type(dt2) + # Check no warnings were issued + self.assertEqual(len(w), 0) + + def test_register_different_data_type_with_warning(self): + """Test registering different DataType instances with same name should warn.""" + dt1 = DataType("test_diff", np.ndarray, shape=(Axis.NFRAMES, 3)) + dt2 = DataType( + "test_diff", list, shape=(Axis.NFRAMES, 4) + ) # Different dtype and shape + + # Register first time + dpdata.System.register_data_type(dt1) + + # Register different DataType with same name - should warn + with warnings.catch_warnings(record=True) as w: + warnings.simplefilter("always") + dpdata.System.register_data_type(dt2) + # Check warning was issued + self.assertEqual(len(w), 1) + self.assertTrue(issubclass(w[-1].category, UserWarning)) + self.assertIn( + "registered twice with different definitions", str(w[-1].message) + ) + + +class DeepmdLoadDumpCompTest: + def setUp(self): + self.system = self.cls( + data=dpdata.LabeledSystem("poscars/OUTCAR.h2o.md", fmt="vasp/outcar").data + ) + self.foo = np.ones((len(self.system), *self.shape)) + self.system.data["foo"] = self.foo + self.system.check_data() + + def test_to_deepmd_raw(self): + self.system.to_deepmd_raw("data_foo") + foo = np.loadtxt("data_foo/foo.raw") + np.testing.assert_allclose(foo.reshape(self.foo.shape), self.foo) + + def test_from_deepmd_raw(self): + self.system.to_deepmd_raw("data_foo") + x = self.cls("data_foo", fmt="deepmd/raw") + np.testing.assert_allclose(x.data["foo"], self.foo) + + def test_to_deepmd_npy(self): + self.system.to_deepmd_npy("data_foo") + foo = np.load("data_foo/set.000/foo.npy") + np.testing.assert_allclose(foo.reshape(self.foo.shape), self.foo) + + def test_from_deepmd_npy(self): + self.system.to_deepmd_npy("data_foo") + x = self.cls("data_foo", fmt="deepmd/npy") + np.testing.assert_allclose(x.data["foo"], self.foo) + + def test_to_deepmd_hdf5(self): + self.system.to_deepmd_hdf5("data_foo.h5") + with h5py.File("data_foo.h5") as f: + foo = f["set.000/foo.npy"][:] + np.testing.assert_allclose(foo.reshape(self.foo.shape), self.foo) + + def test_from_deepmd_hdf5(self): + self.system.to_deepmd_hdf5("data_foo.h5") + x = self.cls("data_foo.h5", fmt="deepmd/hdf5") + np.testing.assert_allclose(x.data["foo"], self.foo) + + def test_to_deepmd_npy_mixed(self): + ms = dpdata.MultiSystems(self.system) + ms.to_deepmd_npy_mixed("data_foo_mixed") + x = dpdata.MultiSystems().load_systems_from_file( + "data_foo_mixed", + fmt="deepmd/npy/mixed", + labeled=issubclass(self.cls, dpdata.LabeledSystem), + ) + np.testing.assert_allclose(list(x.systems.values())[0].data["foo"], self.foo) + + +class TestDeepmdLoadDumpCompUnlabeled(unittest.TestCase, DeepmdLoadDumpCompTest): + cls = dpdata.System + shape = (3, 3) + + def setUp(self): + DeepmdLoadDumpCompTest.setUp(self) + + +class TestDeepmdLoadDumpCompLabeled(unittest.TestCase, DeepmdLoadDumpCompTest): + cls = dpdata.LabeledSystem + shape = (2, 4) + + def setUp(self): + DeepmdLoadDumpCompTest.setUp(self) + + +class TestDeepmdLoadDumpCompAny(unittest.TestCase): + def setUp(self): + self.system = dpdata.LabeledSystem("poscars/OUTCAR.h2o.md", fmt="vasp/outcar") + self.bar = np.ones((len(self.system), self.system.get_natoms(), 2)) + self.system.data["bar"] = self.bar + self.system.check_data() + + def test_to_deepmd_raw(self): + self.system.to_deepmd_raw("data_bar") + bar = np.loadtxt("data_bar/bar.raw") + np.testing.assert_allclose(bar.reshape(self.bar.shape), self.bar) + + def test_from_deepmd_raw(self): + self.system.to_deepmd_raw("data_bar") + x = dpdata.LabeledSystem("data_bar", fmt="deepmd/raw") + np.testing.assert_allclose(x.data["bar"], self.bar) + + def test_to_deepmd_npy(self): + self.system.to_deepmd_npy("data_bar") + bar = np.load("data_bar/set.000/bar.npy") + np.testing.assert_allclose(bar.reshape(self.bar.shape), self.bar) + + def test_from_deepmd_npy(self): + self.system.to_deepmd_npy("data_bar") + x = dpdata.LabeledSystem("data_bar", fmt="deepmd/npy") + np.testing.assert_allclose(x.data["bar"], self.bar) + + def test_to_deepmd_hdf5(self): + self.system.to_deepmd_hdf5("data_bar.h5") + with h5py.File("data_bar.h5") as f: + bar = f["set.000/bar.npy"][:] + np.testing.assert_allclose(bar.reshape(self.bar.shape), self.bar) + + def test_from_deepmd_hdf5(self): + self.system.to_deepmd_hdf5("data_bar.h5") + x = dpdata.LabeledSystem("data_bar.h5", fmt="deepmd/hdf5") + print(self.system.data.keys()) + print(x.data.keys()) + np.testing.assert_allclose(x.data["bar"], self.bar) diff --git a/tests/test_deepmd_comp.py b/tests/test_deepmd_comp.py index 840712af4..284287866 100644 --- a/tests/test_deepmd_comp.py +++ b/tests/test_deepmd_comp.py @@ -1,82 +1,83 @@ -import os,shutil -import numpy as np +from __future__ import annotations + +import os +import shutil import unittest -from context import dpdata + +import numpy as np from comp_sys import CompLabeledSys, CompSys, IsPBC +from context import dpdata + class TestDeepmdLoadDumpComp(unittest.TestCase, CompLabeledSys, IsPBC): - def setUp (self) : - self.system_1 = dpdata.LabeledSystem('poscars/OUTCAR.h2o.md', - fmt = 'vasp/outcar') - self.system_1.to_deepmd_npy('tmp.deepmd.npy', - prec = np.float64, - set_size = 2) - - self.system_2 = dpdata.LabeledSystem('tmp.deepmd.npy', - fmt = 'deepmd/npy', - type_map = ['O', 'H']) + def setUp(self): + self.system_1 = dpdata.LabeledSystem("poscars/OUTCAR.h2o.md", fmt="vasp/outcar") + self.system_1.to_deepmd_npy("tmp.deepmd.npy", prec=np.float64, set_size=2) + + self.system_2 = dpdata.LabeledSystem( + "tmp.deepmd.npy", fmt="deepmd/npy", type_map=["O", "H"] + ) self.places = 6 self.e_places = 6 self.f_places = 6 self.v_places = 6 - def tearDown(self) : - if os.path.exists('tmp.deepmd.npy'): - shutil.rmtree('tmp.deepmd.npy') - - -class TestDeepmdCompNoLabels(unittest.TestCase, CompSys, IsPBC) : - def setUp (self) : - self.system_1 = dpdata.System('poscars/POSCAR.h2o.md', - fmt = 'vasp/poscar') - self.system_1.to_deepmd_npy('tmp.deepmd.npy', - prec = np.float64, - set_size = 2) - self.system_2 = dpdata.System('tmp.deepmd.npy', - fmt = 'deepmd/npy', - type_map = ['O', 'H']) + def tearDown(self): + if os.path.exists("tmp.deepmd.npy"): + shutil.rmtree("tmp.deepmd.npy") + + +class TestDeepmdCompNoLabels(unittest.TestCase, CompSys, IsPBC): + def setUp(self): + self.system_1 = dpdata.System("poscars/POSCAR.h2o.md", fmt="vasp/poscar") + self.system_1.to_deepmd_npy("tmp.deepmd.npy", prec=np.float64, set_size=2) + self.system_2 = dpdata.System( + "tmp.deepmd.npy", fmt="deepmd/npy", type_map=["O", "H"] + ) self.places = 6 self.e_places = 6 self.f_places = 6 self.v_places = 6 - def tearDown(self) : - if os.path.exists('tmp.deepmd.npy'): - shutil.rmtree('tmp.deepmd.npy') - + def tearDown(self): + if os.path.exists("tmp.deepmd.npy"): + shutil.rmtree("tmp.deepmd.npy") + -class TestDeepmdCompNoLabels(unittest.TestCase, CompSys, IsPBC) : - def setUp(self) : - self.dir_name = 'tmp.deepmd.npy.nol' +class TestDeepmdCompNoLabels2(unittest.TestCase, CompSys, IsPBC): + def setUp(self): + self.dir_name = "tmp.deepmd.npy.nol" natoms = 3 - atom_names = ['O', 'H'] + atom_names = ["O", "H"] atom_numbs = [1, 2] - atom_types = np.array([0, 1, 1], dtype = np.int32) + atom_types = np.array([0, 1, 1], dtype=np.int32) nframes = 11 half_n = 6 idx = [range(0, half_n), range(half_n, nframes)] - os.makedirs(self.dir_name, exist_ok = True) - os.makedirs(os.path.join(self.dir_name, 'set.000'), exist_ok = True) - os.makedirs(os.path.join(self.dir_name, 'set.001'), exist_ok = True) - np.savetxt(os.path.join(self.dir_name, 'type.raw'), atom_types, fmt = '%d') - + os.makedirs(self.dir_name, exist_ok=True) + os.makedirs(os.path.join(self.dir_name, "set.000"), exist_ok=True) + os.makedirs(os.path.join(self.dir_name, "set.001"), exist_ok=True) + np.savetxt(os.path.join(self.dir_name, "type.raw"), atom_types, fmt="%d") + coords = np.random.random([nframes, natoms, 3]) cells = np.random.random([nframes, 3, 3]) - np.save(os.path.join(self.dir_name, 'set.000', 'coord.npy'), coords[idx[0]]) - np.save(os.path.join(self.dir_name, 'set.000', 'box.npy'), cells [idx[0]]) - np.save(os.path.join(self.dir_name, 'set.001', 'coord.npy'), coords[idx[1]]) - np.save(os.path.join(self.dir_name, 'set.001', 'box.npy'), cells [idx[1]]) - + np.save(os.path.join(self.dir_name, "set.000", "coord.npy"), coords[idx[0]]) + np.save(os.path.join(self.dir_name, "set.000", "box.npy"), cells[idx[0]]) + np.save(os.path.join(self.dir_name, "set.001", "coord.npy"), coords[idx[1]]) + np.save(os.path.join(self.dir_name, "set.001", "box.npy"), cells[idx[1]]) + data = { - 'atom_names' : atom_names, - 'atom_types' : atom_types, - 'atom_numbs' : atom_numbs, - 'coords' : coords, - 'cells' : cells, - 'orig' : np.zeros(3), + "atom_names": atom_names, + "atom_types": atom_types, + "atom_numbs": atom_numbs, + "coords": coords, + "cells": cells, + "orig": np.zeros(3), } - self.system_1 = dpdata.System(self.dir_name, fmt = 'deepmd/npy', type_map = ['O', 'H']) + self.system_1 = dpdata.System( + self.dir_name, fmt="deepmd/npy", type_map=["O", "H"] + ) self.system_2 = dpdata.System() self.system_2.data = data @@ -85,11 +86,10 @@ def setUp(self) : self.f_places = 6 self.v_places = 6 - - def tearDown(self) : + def tearDown(self): if os.path.exists(self.dir_name): shutil.rmtree(self.dir_name) -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() diff --git a/tests/test_deepmd_hdf5.py b/tests/test_deepmd_hdf5.py new file mode 100644 index 000000000..b4a22f3c1 --- /dev/null +++ b/tests/test_deepmd_hdf5.py @@ -0,0 +1,74 @@ +from __future__ import annotations + +import os +import unittest + +import numpy as np +from comp_sys import CompLabeledSys, CompSys, IsNoPBC, IsPBC, MultiSystems +from context import dpdata + + +class TestDeepmdLoadDumpHDF5(unittest.TestCase, CompLabeledSys, IsPBC): + def setUp(self): + self.system_1 = dpdata.LabeledSystem("poscars/OUTCAR.h2o.md", fmt="vasp/outcar") + self.system_1.to_deepmd_hdf5("tmp.deepmd.hdf5", prec=np.float64, set_size=2) + + self.system_2 = dpdata.LabeledSystem( + "tmp.deepmd.hdf5", fmt="deepmd/hdf5", type_map=["O", "H"] + ) + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 6 + + def tearDown(self): + if os.path.exists("tmp.deepmd.hdf5"): + os.remove("tmp.deepmd.hdf5") + + +class TestDeepmdHDF5NoLabels(unittest.TestCase, CompSys, IsPBC): + def setUp(self): + self.system_1 = dpdata.System("poscars/POSCAR.h2o.md", fmt="vasp/poscar") + self.system_1.to_deepmd_hdf5("tmp.deepmd.hdf5", prec=np.float64, set_size=2) + self.system_2 = dpdata.System( + "tmp.deepmd.hdf5", fmt="deepmd/hdf5", type_map=["O", "H"] + ) + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 6 + + def tearDown(self): + if os.path.exists("tmp.deepmd.hdf5"): + os.remove("tmp.deepmd.hdf5") + + +class TestHDF5Multi(unittest.TestCase, CompLabeledSys, MultiSystems, IsNoPBC): + def setUp(self): + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 6 + + system_1 = dpdata.LabeledSystem( + "gaussian/methane.gaussianlog", fmt="gaussian/log" + ) + system_2 = dpdata.LabeledSystem( + "gaussian/methane_reordered.gaussianlog", fmt="gaussian/log" + ) + system_3 = dpdata.LabeledSystem( + "gaussian/methane_sub.gaussianlog", fmt="gaussian/log" + ) + systems = dpdata.MultiSystems(system_1, system_2, system_3) + systems.to_deepmd_hdf5("tmp.deepmd.hdf5") + + self.systems = dpdata.MultiSystems().from_deepmd_hdf5("tmp.deepmd.hdf5") + self.system_names = ["C1H4", "C1H3"] + self.system_sizes = {"C1H4": 2, "C1H3": 1} + self.atom_names = ["C", "H"] + self.system_1 = self.systems["C1H3"] + self.system_2 = system_3 + + def tearDown(self): + if os.path.exists("tmp.deepmd.hdf5"): + os.remove("tmp.deepmd.hdf5") diff --git a/tests/test_deepmd_mixed.py b/tests/test_deepmd_mixed.py new file mode 100644 index 000000000..bd8036876 --- /dev/null +++ b/tests/test_deepmd_mixed.py @@ -0,0 +1,599 @@ +from __future__ import annotations + +import os +import shutil +import unittest +from glob import glob + +import numpy as np +from comp_sys import ( + CompLabeledMultiSys, + CompLabeledSys, + IsNoPBC, + MSAllIsNoPBC, + MultiSystems, +) +from context import dpdata + +from dpdata.data_type import ( + Axis, + DataType, +) + + +class TestMixedMultiSystemsDumpLoad( + unittest.TestCase, CompLabeledMultiSys, MultiSystems, MSAllIsNoPBC +): + def setUp(self): + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 6 + + # C1H4 + system_1 = dpdata.LabeledSystem( + "gaussian/methane.gaussianlog", fmt="gaussian/log" + ) + + # C1H3 + system_2 = dpdata.LabeledSystem( + "gaussian/methane_sub.gaussianlog", fmt="gaussian/log" + ) + + tmp_data = system_1.data.copy() + tmp_data["atom_numbs"] = [1, 1, 1, 2] + tmp_data["atom_names"] = ["C", "H", "A", "B"] + tmp_data["atom_types"] = np.array([0, 1, 2, 3, 3]) + # C1H1A1B2 + system_1_modified_type_1 = dpdata.LabeledSystem(data=tmp_data) + + tmp_data = system_1.data.copy() + tmp_data["atom_numbs"] = [1, 1, 2, 1] + tmp_data["atom_names"] = ["C", "H", "A", "B"] + tmp_data["atom_types"] = np.array([0, 1, 2, 2, 3]) + # C1H1A2B1 + system_1_modified_type_2 = dpdata.LabeledSystem(data=tmp_data) + + tmp_data = system_1.data.copy() + tmp_data["atom_numbs"] = [1, 1, 1, 2] + tmp_data["atom_names"] = ["C", "H", "A", "D"] + tmp_data["atom_types"] = np.array([0, 1, 2, 3, 3]) + # C1H1A1C2 + system_1_modified_type_3 = dpdata.LabeledSystem(data=tmp_data) + + self.ms = dpdata.MultiSystems( + system_1, + system_2, + system_1_modified_type_1, + system_1_modified_type_2, + system_1_modified_type_3, + ) + self.ms.to_deepmd_npy_mixed("tmp.deepmd.mixed") + self.place_holder_ms = dpdata.MultiSystems() + self.place_holder_ms.from_deepmd_npy("tmp.deepmd.mixed", fmt="deepmd/npy") + self.systems = dpdata.MultiSystems() + self.systems.from_deepmd_npy_mixed("tmp.deepmd.mixed", fmt="deepmd/npy/mixed") + self.ms_1 = self.ms + self.ms_2 = self.systems + mixed_sets = glob("tmp.deepmd.mixed/*/set.*") + self.assertEqual(len(mixed_sets), 2) + for i in mixed_sets: + self.assertEqual( + os.path.exists(os.path.join(i, "real_atom_types.npy")), True + ) + + self.system_names = [ + "C1H4A0B0D0", + "C1H3A0B0D0", + "C1H1A1B2D0", + "C1H1A2B1D0", + "C1H1A1B0D2", + ] + self.system_sizes = { + "C1H4A0B0D0": 1, + "C1H3A0B0D0": 1, + "C1H1A1B2D0": 1, + "C1H1A2B1D0": 1, + "C1H1A1B0D2": 1, + } + self.atom_names = ["C", "H", "A", "B", "D"] + + def tearDown(self): + if os.path.exists("tmp.deepmd.mixed"): + shutil.rmtree("tmp.deepmd.mixed") + + def test_len(self): + self.assertEqual(len(self.ms), 5) + self.assertEqual(len(self.place_holder_ms), 2) + self.assertEqual(len(self.systems), 5) + + def test_get_nframes(self): + self.assertEqual(self.ms.get_nframes(), 5) + self.assertEqual(self.place_holder_ms.get_nframes(), 5) + self.assertEqual(self.systems.get_nframes(), 5) + + def test_str(self): + self.assertEqual(str(self.ms), "MultiSystems (5 systems containing 5 frames)") + self.assertEqual( + str(self.place_holder_ms), "MultiSystems (2 systems containing 5 frames)" + ) + self.assertEqual( + str(self.systems), "MultiSystems (5 systems containing 5 frames)" + ) + + +class TestMixedMultiSystemsDumpLoadTypeMap( + unittest.TestCase, CompLabeledMultiSys, MultiSystems, MSAllIsNoPBC +): + def setUp(self): + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 6 + + # C1H4 + system_1 = dpdata.LabeledSystem( + "gaussian/methane.gaussianlog", fmt="gaussian/log" + ) + + # C1H3 + system_2 = dpdata.LabeledSystem( + "gaussian/methane_sub.gaussianlog", fmt="gaussian/log" + ) + + tmp_data = system_1.data.copy() + tmp_data["atom_numbs"] = [1, 1, 1, 2] + tmp_data["atom_names"] = ["C", "H", "A", "B"] + tmp_data["atom_types"] = np.array([0, 1, 2, 3, 3]) + # C1H1A1B2 + system_1_modified_type_1 = dpdata.LabeledSystem(data=tmp_data) + + tmp_data = system_1.data.copy() + tmp_data["atom_numbs"] = [1, 1, 2, 1] + tmp_data["atom_names"] = ["C", "H", "A", "B"] + tmp_data["atom_types"] = np.array([0, 1, 2, 2, 3]) + # C1H1A2B1 + system_1_modified_type_2 = dpdata.LabeledSystem(data=tmp_data) + + tmp_data = system_1.data.copy() + tmp_data["atom_numbs"] = [1, 1, 1, 2] + tmp_data["atom_names"] = ["C", "H", "A", "D"] + tmp_data["atom_types"] = np.array([0, 1, 2, 3, 3]) + # C1H1A1C2 + system_1_modified_type_3 = dpdata.LabeledSystem(data=tmp_data) + + self.ms = dpdata.MultiSystems( + system_1, + system_2, + system_1_modified_type_1, + system_1_modified_type_2, + system_1_modified_type_3, + ) + + self.ms.to_deepmd_npy_mixed("tmp.deepmd.mixed") + self.place_holder_ms = dpdata.MultiSystems() + self.place_holder_ms.from_deepmd_npy("tmp.deepmd.mixed", fmt="deepmd/npy") + + new_type_map = ["H", "C", "D", "A", "B"] + self.systems = dpdata.MultiSystems() + self.systems.from_deepmd_npy_mixed( + "tmp.deepmd.mixed", fmt="deepmd/npy/mixed", type_map=new_type_map + ) + for kk in [ii.formula for ii in self.ms]: + # apply type_map to each system + self.ms[kk].apply_type_map(new_type_map) + # revise keys in dict according because the type_map is updated. + tmp_ss = self.ms.systems.pop(kk) + self.ms.systems[tmp_ss.formula] = tmp_ss + + self.ms_1 = self.ms + self.ms_2 = self.systems + mixed_sets = glob("tmp.deepmd.mixed/*/set.*") + self.assertEqual(len(mixed_sets), 2) + for i in mixed_sets: + self.assertEqual( + os.path.exists(os.path.join(i, "real_atom_types.npy")), True + ) + + self.system_names = [ + "H4C1D0A0B0", + "H3C1D0A0B0", + "H1C1D0A1B2", + "H1C1D0A2B1", + "H1C1D2A1B0", + ] + self.system_sizes = { + "H4C1D0A0B0": 1, + "H3C1D0A0B0": 1, + "H1C1D0A1B2": 1, + "H1C1D0A2B1": 1, + "H1C1D2A1B0": 1, + } + self.atom_names = ["H", "C", "D", "A", "B"] + + def tearDown(self): + if os.path.exists("tmp.deepmd.mixed"): + shutil.rmtree("tmp.deepmd.mixed") + + def test_len(self): + self.assertEqual(len(self.ms), 5) + self.assertEqual(len(self.place_holder_ms), 2) + self.assertEqual(len(self.systems), 5) + + def test_get_nframes(self): + self.assertEqual(self.ms.get_nframes(), 5) + self.assertEqual(self.place_holder_ms.get_nframes(), 5) + self.assertEqual(self.systems.get_nframes(), 5) + + def test_str(self): + self.assertEqual(str(self.ms), "MultiSystems (5 systems containing 5 frames)") + self.assertEqual( + str(self.place_holder_ms), "MultiSystems (2 systems containing 5 frames)" + ) + self.assertEqual( + str(self.systems), "MultiSystems (5 systems containing 5 frames)" + ) + + +class TestMixedMultiSystemsDumpLoadSetSize( + unittest.TestCase, CompLabeledMultiSys, MultiSystems, MSAllIsNoPBC +): + def setUp(self): + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 6 + + # C1H4 + system_1 = dpdata.LabeledSystem( + "gaussian/methane.gaussianlog", fmt="gaussian/log" + ) + + # C1H3 + system_2 = dpdata.LabeledSystem( + "gaussian/methane_sub.gaussianlog", fmt="gaussian/log" + ) + + tmp_data = system_1.data.copy() + tmp_data["atom_numbs"] = [1, 1, 1, 2] + tmp_data["atom_names"] = ["C", "H", "A", "B"] + tmp_data["atom_types"] = np.array([0, 1, 2, 3, 3]) + # C1H1A1B2 + system_1_modified_type_1 = dpdata.LabeledSystem(data=tmp_data) + + tmp_data = system_1.data.copy() + tmp_data["atom_numbs"] = [1, 1, 2, 1] + tmp_data["atom_names"] = ["C", "H", "A", "B"] + tmp_data["atom_types"] = np.array([0, 1, 2, 2, 3]) + # C1H1A2B1 + system_1_modified_type_2 = dpdata.LabeledSystem(data=tmp_data) + + tmp_data = system_1.data.copy() + tmp_data["atom_numbs"] = [1, 1, 1, 2] + tmp_data["atom_names"] = ["C", "H", "A", "D"] + tmp_data["atom_types"] = np.array([0, 1, 2, 3, 3]) + # C1H1A1C2 + system_1_modified_type_3 = dpdata.LabeledSystem(data=tmp_data) + + self.ms = dpdata.MultiSystems( + system_1, + system_2, + system_1_modified_type_1, + system_1_modified_type_2, + system_1_modified_type_3, + ) + self.ms.to_deepmd_npy_mixed("tmp.deepmd.mixed", set_size=1) + self.place_holder_ms = dpdata.MultiSystems() + self.place_holder_ms.from_deepmd_npy("tmp.deepmd.mixed", fmt="deepmd/npy") + self.systems = dpdata.MultiSystems() + self.systems.from_deepmd_npy_mixed("tmp.deepmd.mixed", fmt="deepmd/npy/mixed") + self.ms_1 = self.ms + self.ms_2 = self.systems + mixed_sets = glob("tmp.deepmd.mixed/*/set.*") + self.assertEqual(len(mixed_sets), 5) + for i in mixed_sets: + self.assertEqual( + os.path.exists(os.path.join(i, "real_atom_types.npy")), True + ) + + self.system_names = [ + "C1H4A0B0D0", + "C1H3A0B0D0", + "C1H1A1B2D0", + "C1H1A2B1D0", + "C1H1A1B0D2", + ] + self.system_sizes = { + "C1H4A0B0D0": 1, + "C1H3A0B0D0": 1, + "C1H1A1B2D0": 1, + "C1H1A2B1D0": 1, + "C1H1A1B0D2": 1, + } + self.atom_names = ["C", "H", "A", "B", "D"] + + def tearDown(self): + if os.path.exists("tmp.deepmd.mixed"): + shutil.rmtree("tmp.deepmd.mixed") + + def test_len(self): + self.assertEqual(len(self.ms), 5) + self.assertEqual(len(self.place_holder_ms), 2) + self.assertEqual(len(self.systems), 5) + + def test_get_nframes(self): + self.assertEqual(self.ms.get_nframes(), 5) + self.assertEqual(self.place_holder_ms.get_nframes(), 5) + self.assertEqual(self.systems.get_nframes(), 5) + + def test_str(self): + self.assertEqual(str(self.ms), "MultiSystems (5 systems containing 5 frames)") + self.assertEqual( + str(self.place_holder_ms), "MultiSystems (2 systems containing 5 frames)" + ) + self.assertEqual( + str(self.systems), "MultiSystems (5 systems containing 5 frames)" + ) + + +class TestMixedMultiSystemsTypeChange( + unittest.TestCase, CompLabeledMultiSys, MultiSystems, MSAllIsNoPBC +): + def setUp(self): + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 6 + + # C1H4 + system_1 = dpdata.LabeledSystem( + "gaussian/methane.gaussianlog", fmt="gaussian/log" + ) + + # C1H3 + system_2 = dpdata.LabeledSystem( + "gaussian/methane_sub.gaussianlog", fmt="gaussian/log" + ) + + tmp_data = system_1.data.copy() + tmp_data["atom_numbs"] = [1, 1, 1, 2] + tmp_data["atom_names"] = ["C", "H", "A", "B"] + tmp_data["atom_types"] = np.array([0, 1, 2, 3, 3]) + # C1H1A1B2 + system_1_modified_type_1 = dpdata.LabeledSystem(data=tmp_data) + + tmp_data = system_1.data.copy() + tmp_data["atom_numbs"] = [1, 1, 2, 1] + tmp_data["atom_names"] = ["C", "H", "A", "B"] + tmp_data["atom_types"] = np.array([0, 1, 2, 2, 3]) + # C1H1A2B1 + system_1_modified_type_2 = dpdata.LabeledSystem(data=tmp_data) + + tmp_data = system_1.data.copy() + tmp_data["atom_numbs"] = [1, 1, 1, 2] + tmp_data["atom_names"] = ["C", "H", "A", "D"] + tmp_data["atom_types"] = np.array([0, 1, 2, 3, 3]) + # C1H1A1C2 + system_1_modified_type_3 = dpdata.LabeledSystem(data=tmp_data) + + self.ms = dpdata.MultiSystems( + system_1, + system_2, + system_1_modified_type_1, + system_1_modified_type_2, + system_1_modified_type_3, + type_map=["TOKEN"], + ) + self.ms.to_deepmd_npy_mixed("tmp.deepmd.mixed") + self.place_holder_ms = dpdata.MultiSystems() + self.place_holder_ms.from_deepmd_npy("tmp.deepmd.mixed", fmt="deepmd/npy") + self.systems = dpdata.MultiSystems(type_map=["TOKEN"]) + self.systems.from_deepmd_npy_mixed("tmp.deepmd.mixed", fmt="deepmd/npy/mixed") + self.ms_1 = self.ms + self.ms_2 = self.systems + mixed_sets = glob("tmp.deepmd.mixed/*/set.*") + self.assertEqual(len(mixed_sets), 2) + for i in mixed_sets: + self.assertEqual( + os.path.exists(os.path.join(i, "real_atom_types.npy")), True + ) + + self.system_names = [ + "TOKEN0C1H4A0B0D0", + "TOKEN0C1H3A0B0D0", + "TOKEN0C1H1A1B2D0", + "TOKEN0C1H1A2B1D0", + "TOKEN0C1H1A1B0D2", + ] + self.system_sizes = { + "TOKEN0C1H4A0B0D0": 1, + "TOKEN0C1H3A0B0D0": 1, + "TOKEN0C1H1A1B2D0": 1, + "TOKEN0C1H1A2B1D0": 1, + "TOKEN0C1H1A1B0D2": 1, + } + self.atom_names = ["C", "H", "A", "B", "D"] + + def tearDown(self): + if os.path.exists("tmp.deepmd.mixed"): + shutil.rmtree("tmp.deepmd.mixed") + + def test_len(self): + self.assertEqual(len(self.ms), 5) + self.assertEqual(len(self.place_holder_ms), 2) + self.assertEqual(len(self.systems), 5) + + def test_get_nframes(self): + self.assertEqual(self.ms.get_nframes(), 5) + self.assertEqual(self.place_holder_ms.get_nframes(), 5) + self.assertEqual(self.systems.get_nframes(), 5) + + def test_str(self): + self.assertEqual(str(self.ms), "MultiSystems (5 systems containing 5 frames)") + self.assertEqual( + str(self.place_holder_ms), "MultiSystems (2 systems containing 5 frames)" + ) + self.assertEqual( + str(self.systems), "MultiSystems (5 systems containing 5 frames)" + ) + + +class TestMixedSingleSystemsDump(unittest.TestCase, CompLabeledSys, IsNoPBC): + def setUp(self): + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 6 + + # C1H4 + self.system_1 = dpdata.LabeledSystem( + "gaussian/methane.gaussianlog", fmt="gaussian/log" + ) + self.system_2 = dpdata.LabeledSystem( + "gaussian/methane.gaussianlog", fmt="gaussian/log" + ) + # test dump + self.system_1.to("deepmd/npy/mixed", "tmp.deepmd.mixed.single") + + def tearDown(self): + if os.path.exists("tmp.deepmd.mixed.single"): + shutil.rmtree("tmp.deepmd.mixed.single") + + +class TestMixedSystemWithFparamAparam( + unittest.TestCase, CompLabeledMultiSys, MultiSystems, MSAllIsNoPBC +): + def setUp(self): + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 6 + + new_datatypes = [ + DataType( + "fparam", + np.ndarray, + shape=(Axis.NFRAMES, 2), + required=False, + ), + DataType( + "aparam", + np.ndarray, + shape=(Axis.NFRAMES, Axis.NATOMS, 3), + required=False, + ), + ] + + for datatype in new_datatypes: + dpdata.System.register_data_type(datatype) + dpdata.LabeledSystem.register_data_type(datatype) + + # C1H4 + system_1 = dpdata.LabeledSystem( + "gaussian/methane.gaussianlog", fmt="gaussian/log" + ) + + # C1H3 + system_2 = dpdata.LabeledSystem( + "gaussian/methane_sub.gaussianlog", fmt="gaussian/log" + ) + + tmp_data_1 = system_1.data.copy() + nframes_1 = tmp_data_1["coords"].shape[0] + natoms_1 = tmp_data_1["atom_types"].shape[0] + tmp_data_1["fparam"] = np.random.random([nframes_1, 2]) + tmp_data_1["aparam"] = np.random.random([nframes_1, natoms_1, 3]) + system_1_with_params = dpdata.LabeledSystem(data=tmp_data_1) + + tmp_data_2 = system_2.data.copy() + nframes_2 = tmp_data_2["coords"].shape[0] + natoms_2 = tmp_data_2["atom_types"].shape[0] + tmp_data_2["fparam"] = np.random.random([nframes_2, 2]) + tmp_data_2["aparam"] = np.random.random([nframes_2, natoms_2, 3]) + system_2_with_params = dpdata.LabeledSystem(data=tmp_data_2) + + tmp_data_3 = system_1.data.copy() + nframes_3 = tmp_data_3["coords"].shape[0] + tmp_data_3["atom_numbs"] = [1, 1, 1, 2] + tmp_data_3["atom_names"] = ["C", "H", "A", "B"] + tmp_data_3["atom_types"] = np.array([0, 1, 2, 3, 3]) + natoms_3 = len(tmp_data_3["atom_types"]) + tmp_data_3["fparam"] = np.random.random([nframes_3, 2]) + tmp_data_3["aparam"] = np.random.random([nframes_3, natoms_3, 3]) + # C1H1A1B2 with params + system_3_with_params = dpdata.LabeledSystem(data=tmp_data_3) + + self.ms = dpdata.MultiSystems( + system_1_with_params, system_2_with_params, system_3_with_params + ) + + self.ms.to_deepmd_npy_mixed("tmp.deepmd.fparam.aparam") + self.place_holder_ms = dpdata.MultiSystems() + self.place_holder_ms.from_deepmd_npy( + "tmp.deepmd.fparam.aparam", fmt="deepmd/npy" + ) + self.systems = dpdata.MultiSystems() + self.systems.from_deepmd_npy_mixed( + "tmp.deepmd.fparam.aparam", fmt="deepmd/npy/mixed" + ) + + self.ms_1 = self.ms + self.ms_2 = self.systems + + mixed_sets = glob("tmp.deepmd.fparam.aparam/*/set.*") + for i in mixed_sets: + self.assertEqual( + os.path.exists(os.path.join(i, "real_atom_types.npy")), True + ) + + self.system_names = ["C1H4A0B0", "C1H3A0B0", "C1H1A1B2"] + self.system_sizes = {"C1H4A0B0": 1, "C1H3A0B0": 1, "C1H1A1B2": 1} + self.atom_names = ["C", "H", "A", "B"] + + def tearDown(self): + if os.path.exists("tmp.deepmd.fparam.aparam"): + shutil.rmtree("tmp.deepmd.fparam.aparam") + + def test_len(self): + self.assertEqual(len(self.ms), 3) + self.assertEqual(len(self.systems), 3) + + def test_get_nframes(self): + self.assertEqual(self.ms.get_nframes(), 3) + self.assertEqual(self.systems.get_nframes(), 3) + + def test_str(self): + self.assertEqual(str(self.ms), "MultiSystems (3 systems containing 3 frames)") + self.assertEqual( + str(self.systems), "MultiSystems (3 systems containing 3 frames)" + ) + + def test_fparam_exists(self): + for formula in self.system_names: + if formula in self.ms.systems: + self.assertTrue("fparam" in self.ms[formula].data) + if formula in self.systems.systems: + self.assertTrue("fparam" in self.systems[formula].data) + + for formula in self.system_names: + if formula in self.ms.systems and formula in self.systems.systems: + np.testing.assert_almost_equal( + self.ms[formula].data["fparam"], + self.systems[formula].data["fparam"], + decimal=self.places, + ) + + def test_aparam_exists(self): + for formula in self.system_names: + if formula in self.ms.systems: + self.assertTrue("aparam" in self.ms[formula].data) + if formula in self.systems.systems: + self.assertTrue("aparam" in self.systems[formula].data) + + for formula in self.system_names: + if formula in self.ms.systems and formula in self.systems.systems: + np.testing.assert_almost_equal( + self.ms[formula].data["aparam"], + self.systems[formula].data["aparam"], + decimal=self.places, + ) diff --git a/tests/test_deepmd_raw.py b/tests/test_deepmd_raw.py index 241da7167..af875fdea 100644 --- a/tests/test_deepmd_raw.py +++ b/tests/test_deepmd_raw.py @@ -1,16 +1,20 @@ -import os,shutil -import numpy as np +from __future__ import annotations + +import os +import shutil import unittest -from context import dpdata + +import numpy as np from comp_sys import CompLabeledSys, CompSys, IsPBC +from context import dpdata + class TestDeepmdLoadRaw(unittest.TestCase, CompLabeledSys, IsPBC): - def setUp (self) : - self.system_1 = dpdata.LabeledSystem('poscars/OUTCAR.h2o.md', - fmt = 'vasp/outcar') - self.system_2 = dpdata.LabeledSystem('poscars/deepmd.h2o.md', - fmt = 'deepmd/raw', - type_map = ['O', 'H']) + def setUp(self): + self.system_1 = dpdata.LabeledSystem("poscars/OUTCAR.h2o.md", fmt="vasp/outcar") + self.system_2 = dpdata.LabeledSystem( + "poscars/deepmd.h2o.md", fmt="deepmd/raw", type_map=["O", "H"] + ) self.places = 6 self.e_places = 6 self.f_places = 6 @@ -18,163 +22,162 @@ def setUp (self) : class TestDeepmdDumpRaw(unittest.TestCase, CompLabeledSys, IsPBC): - def setUp (self) : - self.system_1 = dpdata.LabeledSystem('poscars/OUTCAR.h2o.md', - fmt = 'vasp/outcar') - self.system_1.to_deepmd_raw('tmp.deepmd') - self.system_2 = dpdata.LabeledSystem('tmp.deepmd', type_map = ['O', 'H']) + def setUp(self): + self.system_1 = dpdata.LabeledSystem("poscars/OUTCAR.h2o.md", fmt="vasp/outcar") + self.system_1.to_deepmd_raw("tmp.deepmd") + self.system_2 = dpdata.LabeledSystem("tmp.deepmd", type_map=["O", "H"]) self.places = 6 self.e_places = 6 self.f_places = 6 self.v_places = 6 - def tearDown(self) : - if os.path.exists('tmp.deepmd'): - shutil.rmtree('tmp.deepmd') + def tearDown(self): + if os.path.exists("tmp.deepmd"): + shutil.rmtree("tmp.deepmd") class TestDeepmdTypeMap(unittest.TestCase): - def tearDown(self) : - if os.path.exists('tmp.deepmd'): - shutil.rmtree('tmp.deepmd') - - def test_type_map (self) : - system_1 = dpdata.LabeledSystem('poscars/OUTCAR.h2o.md', - fmt = 'vasp/outcar') - system_1.to_deepmd_raw('tmp.deepmd') - with open(os.path.join('tmp.deepmd', 'type_map.raw')) as fp: + def tearDown(self): + if os.path.exists("tmp.deepmd"): + shutil.rmtree("tmp.deepmd") + + def test_type_map(self): + system_1 = dpdata.LabeledSystem("poscars/OUTCAR.h2o.md", fmt="vasp/outcar") + system_1.to_deepmd_raw("tmp.deepmd") + with open(os.path.join("tmp.deepmd", "type_map.raw")) as fp: tm = fp.read().split() - self.assertEqual(tm, ['O', 'H']) - self.assertEqual(system_1['atom_names'], ['O', 'H']) - self.assertEqual(system_1['atom_types'][0], 0) - self.assertEqual(system_1['atom_types'][1], 0) - self.assertEqual(system_1['atom_types'][2], 1) - self.assertEqual(system_1['atom_types'][3], 1) - self.assertEqual(system_1['atom_types'][4], 1) - self.assertEqual(system_1['atom_types'][5], 1) - - def test_type_map_load (self) : - system_1 = dpdata.LabeledSystem('poscars/OUTCAR.h2o.md', - fmt = 'vasp/outcar') - system_1.to_deepmd_raw('tmp.deepmd') - system_2 = dpdata.LabeledSystem('tmp.deepmd') - self.assertEqual(system_2['atom_names'], ['O', 'H']) - self.assertEqual(system_2['atom_types'][0], 0) - self.assertEqual(system_2['atom_types'][1], 0) - self.assertEqual(system_2['atom_types'][2], 1) - self.assertEqual(system_2['atom_types'][3], 1) - self.assertEqual(system_2['atom_types'][4], 1) - self.assertEqual(system_2['atom_types'][5], 1) - self.assertEqual(system_2['atom_numbs'][0], 2) - self.assertEqual(system_2['atom_numbs'][1], 4) - - def test_type_map_enforce (self) : - system_1 = dpdata.LabeledSystem('poscars/OUTCAR.h2o.md', - fmt = 'vasp/outcar') - system_1.to_deepmd_raw('tmp.deepmd') - system_2 = dpdata.LabeledSystem('tmp.deepmd', type_map = ['H', 'O']) - self.assertEqual(system_2['atom_names'], ['H', 'O']) - self.assertEqual(system_2['atom_types'][0], 1) - self.assertEqual(system_2['atom_types'][1], 1) - self.assertEqual(system_2['atom_types'][2], 0) - self.assertEqual(system_2['atom_types'][3], 0) - self.assertEqual(system_2['atom_types'][4], 0) - self.assertEqual(system_2['atom_types'][5], 0) - self.assertEqual(system_2['atom_numbs'][0], 4) - self.assertEqual(system_2['atom_numbs'][1], 2) - - def test_npy_type_map (self) : - system_1 = dpdata.LabeledSystem('poscars/OUTCAR.h2o.md', - fmt = 'vasp/outcar') - system_1.to_deepmd_npy('tmp.deepmd') - with open(os.path.join('tmp.deepmd', 'type_map.raw')) as fp: + self.assertEqual(tm, ["O", "H"]) + self.assertEqual(system_1["atom_names"], ["O", "H"]) + self.assertEqual(system_1["atom_types"][0], 0) + self.assertEqual(system_1["atom_types"][1], 0) + self.assertEqual(system_1["atom_types"][2], 1) + self.assertEqual(system_1["atom_types"][3], 1) + self.assertEqual(system_1["atom_types"][4], 1) + self.assertEqual(system_1["atom_types"][5], 1) + + def test_type_map_load(self): + system_1 = dpdata.LabeledSystem("poscars/OUTCAR.h2o.md", fmt="vasp/outcar") + system_1.to_deepmd_raw("tmp.deepmd") + system_2 = dpdata.LabeledSystem("tmp.deepmd") + self.assertEqual(system_2["atom_names"], ["O", "H"]) + self.assertEqual(system_2["atom_types"][0], 0) + self.assertEqual(system_2["atom_types"][1], 0) + self.assertEqual(system_2["atom_types"][2], 1) + self.assertEqual(system_2["atom_types"][3], 1) + self.assertEqual(system_2["atom_types"][4], 1) + self.assertEqual(system_2["atom_types"][5], 1) + self.assertEqual(system_2["atom_numbs"][0], 2) + self.assertEqual(system_2["atom_numbs"][1], 4) + + def test_type_map_enforce(self): + system_1 = dpdata.LabeledSystem("poscars/OUTCAR.h2o.md", fmt="vasp/outcar") + system_1.to_deepmd_raw("tmp.deepmd") + system_2 = dpdata.LabeledSystem("tmp.deepmd", type_map=["H", "O"]) + self.assertEqual(system_2["atom_names"], ["H", "O"]) + self.assertEqual(system_2["atom_types"][0], 1) + self.assertEqual(system_2["atom_types"][1], 1) + self.assertEqual(system_2["atom_types"][2], 0) + self.assertEqual(system_2["atom_types"][3], 0) + self.assertEqual(system_2["atom_types"][4], 0) + self.assertEqual(system_2["atom_types"][5], 0) + self.assertEqual(system_2["atom_numbs"][0], 4) + self.assertEqual(system_2["atom_numbs"][1], 2) + + def test_npy_type_map(self): + system_1 = dpdata.LabeledSystem("poscars/OUTCAR.h2o.md", fmt="vasp/outcar") + system_1.to_deepmd_npy("tmp.deepmd") + with open(os.path.join("tmp.deepmd", "type_map.raw")) as fp: tm = fp.read().split() - self.assertEqual(tm, ['O', 'H']) - self.assertEqual(system_1['atom_names'], ['O', 'H']) - self.assertEqual(system_1['atom_types'][0], 0) - self.assertEqual(system_1['atom_types'][1], 0) - self.assertEqual(system_1['atom_types'][2], 1) - self.assertEqual(system_1['atom_types'][3], 1) - self.assertEqual(system_1['atom_types'][4], 1) - self.assertEqual(system_1['atom_types'][5], 1) - - def test_npy_type_map_load (self) : - system_1 = dpdata.LabeledSystem('poscars/OUTCAR.h2o.md', - fmt = 'vasp/outcar') - system_1.to_deepmd_npy('tmp.deepmd') - system_2 = dpdata.LabeledSystem('tmp.deepmd', fmt = 'deepmd/npy') - self.assertEqual(system_2['atom_names'], ['O', 'H']) - self.assertEqual(system_2['atom_types'][0], 0) - self.assertEqual(system_2['atom_types'][1], 0) - self.assertEqual(system_2['atom_types'][2], 1) - self.assertEqual(system_2['atom_types'][3], 1) - self.assertEqual(system_2['atom_types'][4], 1) - self.assertEqual(system_2['atom_types'][5], 1) - self.assertEqual(system_2['atom_numbs'][0], 2) - self.assertEqual(system_2['atom_numbs'][1], 4) - - def test_npy_type_map_enforce (self) : - system_1 = dpdata.LabeledSystem('poscars/OUTCAR.h2o.md', - fmt = 'vasp/outcar') - system_1.to_deepmd_npy('tmp.deepmd') - system_2 = dpdata.LabeledSystem('tmp.deepmd', type_map = ['H', 'O'], fmt = 'deepmd/npy') - self.assertEqual(system_2['atom_names'], ['H', 'O']) - self.assertEqual(system_2['atom_types'][0], 1) - self.assertEqual(system_2['atom_types'][1], 1) - self.assertEqual(system_2['atom_types'][2], 0) - self.assertEqual(system_2['atom_types'][3], 0) - self.assertEqual(system_2['atom_types'][4], 0) - self.assertEqual(system_2['atom_types'][5], 0) - self.assertEqual(system_2['atom_numbs'][0], 4) - self.assertEqual(system_2['atom_numbs'][1], 2) - - - - -class TestDeepmdRawNoLabels(unittest.TestCase, CompSys, IsPBC) : - def setUp (self) : - self.system_1 = dpdata.System('poscars/POSCAR.h2o.md', - fmt = 'vasp/poscar') - self.system_1.to_deepmd_raw('tmp.deepmd') - self.system_2 = dpdata.System('tmp.deepmd', - fmt = 'deepmd/raw', - type_map = ['O', 'H']) + self.assertEqual(tm, ["O", "H"]) + self.assertEqual(system_1["atom_names"], ["O", "H"]) + self.assertEqual(system_1["atom_types"][0], 0) + self.assertEqual(system_1["atom_types"][1], 0) + self.assertEqual(system_1["atom_types"][2], 1) + self.assertEqual(system_1["atom_types"][3], 1) + self.assertEqual(system_1["atom_types"][4], 1) + self.assertEqual(system_1["atom_types"][5], 1) + + def test_npy_type_map_load(self): + system_1 = dpdata.LabeledSystem("poscars/OUTCAR.h2o.md", fmt="vasp/outcar") + system_1.to_deepmd_npy("tmp.deepmd") + system_2 = dpdata.LabeledSystem("tmp.deepmd", fmt="deepmd/npy") + self.assertEqual(system_2["atom_names"], ["O", "H"]) + self.assertEqual(system_2["atom_types"][0], 0) + self.assertEqual(system_2["atom_types"][1], 0) + self.assertEqual(system_2["atom_types"][2], 1) + self.assertEqual(system_2["atom_types"][3], 1) + self.assertEqual(system_2["atom_types"][4], 1) + self.assertEqual(system_2["atom_types"][5], 1) + self.assertEqual(system_2["atom_numbs"][0], 2) + self.assertEqual(system_2["atom_numbs"][1], 4) + + def test_npy_type_map_enforce(self): + system_1 = dpdata.LabeledSystem("poscars/OUTCAR.h2o.md", fmt="vasp/outcar") + system_1.to_deepmd_npy("tmp.deepmd") + system_2 = dpdata.LabeledSystem( + "tmp.deepmd", type_map=["H", "O"], fmt="deepmd/npy" + ) + self.assertEqual(system_2["atom_names"], ["H", "O"]) + self.assertEqual(system_2["atom_types"][0], 1) + self.assertEqual(system_2["atom_types"][1], 1) + self.assertEqual(system_2["atom_types"][2], 0) + self.assertEqual(system_2["atom_types"][3], 0) + self.assertEqual(system_2["atom_types"][4], 0) + self.assertEqual(system_2["atom_types"][5], 0) + self.assertEqual(system_2["atom_numbs"][0], 4) + self.assertEqual(system_2["atom_numbs"][1], 2) + + +class TestDeepmdRawNoLabels(unittest.TestCase, CompSys, IsPBC): + def setUp(self): + self.system_1 = dpdata.System("poscars/POSCAR.h2o.md", fmt="vasp/poscar") + self.system_1.to_deepmd_raw("tmp.deepmd") + self.system_2 = dpdata.System( + "tmp.deepmd", fmt="deepmd/raw", type_map=["O", "H"] + ) self.places = 6 self.e_places = 6 self.f_places = 6 self.v_places = 6 - def tearDown(self) : - if os.path.exists('tmp.deepmd'): - shutil.rmtree('tmp.deepmd') + def tearDown(self): + if os.path.exists("tmp.deepmd"): + shutil.rmtree("tmp.deepmd") -class TestDeepmdCompNoLabels(unittest.TestCase, CompSys, IsPBC) : - def setUp(self) : - self.dir_name = 'tmp.deepmd.nol' +class TestDeepmdCompNoLabels(unittest.TestCase, CompSys, IsPBC): + def setUp(self): + self.dir_name = "tmp.deepmd.nol" natoms = 3 - atom_names = ['O', 'H'] + atom_names = ["O", "H"] atom_numbs = [1, 2] - atom_types = np.array([0, 1, 1], dtype = np.int32) + atom_types = np.array([0, 1, 1], dtype=np.int32) nframes = 11 - os.makedirs(self.dir_name, exist_ok = True) - np.savetxt(os.path.join(self.dir_name, 'type.raw'), atom_types, fmt = '%d') - + os.makedirs(self.dir_name, exist_ok=True) + np.savetxt(os.path.join(self.dir_name, "type.raw"), atom_types, fmt="%d") + coords = np.random.random([nframes, natoms, 3]) cells = np.random.random([nframes, 3, 3]) - np.savetxt(os.path.join(self.dir_name, '', 'coord.raw'), np.reshape(coords, [nframes, -1])) - np.savetxt(os.path.join(self.dir_name, '', 'box.raw'), np.reshape(cells, [nframes, -1])) - + np.savetxt( + os.path.join(self.dir_name, "", "coord.raw"), + np.reshape(coords, [nframes, -1]), + ) + np.savetxt( + os.path.join(self.dir_name, "", "box.raw"), np.reshape(cells, [nframes, -1]) + ) + data = { - 'atom_names' : atom_names, - 'atom_types' : atom_types, - 'atom_numbs' : atom_numbs, - 'coords' : coords, - 'cells' : cells, - 'orig' : np.zeros(3), + "atom_names": atom_names, + "atom_types": atom_types, + "atom_numbs": atom_numbs, + "coords": coords, + "cells": cells, + "orig": np.zeros(3), } - self.system_1 = dpdata.System(self.dir_name, fmt = 'deepmd/raw', type_map = ['O', 'H']) + self.system_1 = dpdata.System( + self.dir_name, fmt="deepmd/raw", type_map=["O", "H"] + ) self.system_2 = dpdata.System() self.system_2.data = data @@ -183,11 +186,10 @@ def setUp(self) : self.f_places = 6 self.v_places = 6 - - def tearDown(self) : + def tearDown(self): if os.path.exists(self.dir_name): shutil.rmtree(self.dir_name) -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() diff --git a/tests/test_deepmd_spin.py b/tests/test_deepmd_spin.py new file mode 100644 index 000000000..3b5c99a38 --- /dev/null +++ b/tests/test_deepmd_spin.py @@ -0,0 +1,48 @@ +from __future__ import annotations + +import os +import shutil +import unittest + +from context import dpdata + + +class TestDeepmdReadSpinNPY(unittest.TestCase): + def setUp(self): + self.tmp_save_path = "tmp.deepmd.spin/dump-tmp" + + def tearDown(self): + if os.path.exists(self.tmp_save_path): + shutil.rmtree(self.tmp_save_path) + + def check_Fe16(self, system): + self.assertTrue("spins" in system.data) + self.assertTrue("force_mags" in system.data) + self.assertEqual(system.data["spins"].shape, (2, 16, 3)) + self.assertEqual(system.data["force_mags"].shape, (2, 16, 3)) + + def test_read_spin_npy(self): + system = dpdata.LabeledSystem("tmp.deepmd.spin/Fe16-npy", fmt="deepmd/npy") + self.check_Fe16(system) + + system.to("deepmd/npy", self.tmp_save_path) + self.assertTrue( + os.path.isfile(os.path.join(self.tmp_save_path, "set.000/spin.npy")) + ) + self.assertTrue( + os.path.isfile(os.path.join(self.tmp_save_path, "set.000/force_mag.npy")) + ) + + def test_read_spin_raw(self): + system = dpdata.LabeledSystem("tmp.deepmd.spin/Fe16-raw", fmt="deepmd/raw") + self.check_Fe16(system) + + system.to("deepmd/raw", self.tmp_save_path) + self.assertTrue(os.path.isfile(os.path.join(self.tmp_save_path, "spin.raw"))) + self.assertTrue( + os.path.isfile(os.path.join(self.tmp_save_path, "force_mag.raw")) + ) + + +if __name__ == "__main__": + unittest.main() diff --git a/tests/test_dftbplus.py b/tests/test_dftbplus.py new file mode 100644 index 000000000..29cdaa92e --- /dev/null +++ b/tests/test_dftbplus.py @@ -0,0 +1,60 @@ +from __future__ import annotations + +import unittest + +import numpy as np +from comp_sys import CompLabeledSys, IsNoPBC +from context import dpdata + + +class TestDeepmdLoadAmmonia(unittest.TestCase, CompLabeledSys, IsNoPBC): + def setUp(self): + energy_convert = dpdata.unit.EnergyConversion("hartree", "eV").value() + force_convert = dpdata.unit.ForceConversion( + "hartree/bohr", "eV/angstrom" + ).value() + + self.system_1 = dpdata.LabeledSystem( + ("dftbplus/dftb_pin.hsd", "dftbplus/detailed.out"), fmt="dftbplus" + ) + + self.system_2 = dpdata.LabeledSystem( + data={ + "atom_types": np.array([0, 1, 1, 1]), + "atom_names": ["N", "H"], + "atom_numbs": [1, 3], + "coords": np.array( + [ + [ + [1.014150, 0.112320, 0.047370], + [3.909390, 0.037985, -0.101159], + [0.702550, -0.851820, -0.060860], + [0.702550, 0.603740, -0.789160], + ] + ] + ), + "energies": np.array([-3.2963983884]) * energy_convert, + "forces": np.array( + [ + [ + [0.016567056203, 0.002817951422, 0.005634574270], + [-0.018803818530, -0.000002880649, -0.000006015442], + [0.001118562874, -0.005291070259, -0.000870711110], + [0.001118199454, 0.002475999486, -0.004757847718], + ] + ] + ) + * force_convert, + "cells": np.zeros((1, 3, 3)), + "orig": np.zeros(3), + "nopbc": True, + } + ) + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 6 + + +if __name__ == "__main__": + unittest.main() diff --git a/tests/test_elements_index.py b/tests/test_elements_index.py index 23edd5e24..186d7b806 100644 --- a/tests/test_elements_index.py +++ b/tests/test_elements_index.py @@ -1,27 +1,31 @@ -import os -import numpy as np +from __future__ import annotations + import unittest + from dpdata.system import elements_index_map + class ElementIndexMap(unittest.TestCase): - def test_func1(self): - element=["C","N","H"] - ref={'C': 0, 'N': 1, 'H': 2} - self.assertEqual(ref,elements_index_map(element)) - - def test_func2(self): - element=["C","N","H"] - ref={'H': 0, 'C': 1, 'N': 2} - self.assertEqual(ref,elements_index_map(element,standard=True)) - - def test_func3(self): - element=["C","N","H"] - ref={0: 'H', 1: 'C', 2: 'N'} - self.assertEqual(ref,elements_index_map(element,standard=True,inverse=True)) - - def test_func4(self): - element=["C","N","H"] - ref={0: 'C', 1: 'N', 2: 'H'} - self.assertEqual(ref,elements_index_map(element,inverse=True)) -if __name__ == '__main__': + def test_func1(self): + element = ["C", "N", "H"] + ref = {"C": 0, "N": 1, "H": 2} + self.assertEqual(ref, elements_index_map(element)) + + def test_func2(self): + element = ["C", "N", "H"] + ref = {"H": 0, "C": 1, "N": 2} + self.assertEqual(ref, elements_index_map(element, standard=True)) + + def test_func3(self): + element = ["C", "N", "H"] + ref = {0: "H", 1: "C", 2: "N"} + self.assertEqual(ref, elements_index_map(element, standard=True, inverse=True)) + + def test_func4(self): + element = ["C", "N", "H"] + ref = {0: "C", 1: "N", 2: "H"} + self.assertEqual(ref, elements_index_map(element, inverse=True)) + + +if __name__ == "__main__": unittest.main() diff --git a/tests/test_empty.py b/tests/test_empty.py index 2a9fd252d..12913bab9 100644 --- a/tests/test_empty.py +++ b/tests/test_empty.py @@ -1,31 +1,35 @@ -import os -import numpy as np +from __future__ import annotations + import unittest + +import numpy as np from context import dpdata + class TestEmptySystem(unittest.TestCase): def test_empty(self): - sys1 = dpdata.System(type_map = ['A', 'H', 'B', 'O', 'D']) - sys2 = dpdata.LabeledSystem(type_map = ['A', 'H', 'B', 'O', 'D']) + sys1 = dpdata.System(type_map=["A", "H", "B", "O", "D"]) + sys2 = dpdata.LabeledSystem(type_map=["A", "H", "B", "O", "D"]) def test_data_empty(self): - data = {'atom_names' : ['A', 'B'], - 'atom_numbs' : [0,0], - 'atom_types' : np.array([], dtype = int), - 'orig': np.array([0, 0, 0]), - 'cells': np.array([]), - 'coords': np.array([]), + data = { + "atom_names": ["A", "B"], + "atom_numbs": [0, 0], + "atom_types": np.array([], dtype=int), + "orig": np.array([0, 0, 0]), + "cells": np.array([]), + "coords": np.array([]), } - sys1 = dpdata.System(data = data) - data = {'atom_names' : ['A', 'B'], - 'atom_numbs' : [0,0], - 'atom_types' : np.array([], dtype = int), - 'orig': np.array([0, 0, 0]), - 'cells': np.array([]), - 'coords': np.array([]), - 'forces': np.array([]), - 'energies': np.array([]), - 'virials': np.array([]), + sys1 = dpdata.System(data=data) + data = { + "atom_names": ["A", "B"], + "atom_numbs": [0, 0], + "atom_types": np.array([], dtype=int), + "orig": np.array([0, 0, 0]), + "cells": np.array([]), + "coords": np.array([]), + "forces": np.array([]), + "energies": np.array([]), + "virials": np.array([]), } - sys2 = dpdata.LabeledSystem(data = data) - + sys2 = dpdata.LabeledSystem(data=data) diff --git a/tests/test_fhi_md_multi_elem_output.py b/tests/test_fhi_md_multi_elem_output.py index 39cc4fb7a..b11a52f54 100644 --- a/tests/test_fhi_md_multi_elem_output.py +++ b/tests/test_fhi_md_multi_elem_output.py @@ -1,54 +1,64 @@ -import numpy as np +from __future__ import annotations + import unittest + +import numpy as np from context import dpdata class TestFhi_aims_MD: def test_atom_names(self): - self.assertEqual(self.system.data['atom_names'], ["C","H","O","N"]) + self.assertEqual(self.system.data["atom_names"], ["C", "H", "O", "N"]) def test_atom_numbs(self): - self.assertEqual(self.system.data['atom_numbs'], [32,36,8,4]) + self.assertEqual(self.system.data["atom_numbs"], [32, 36, 8, 4]) def test_atom_types(self): - ref_type = [0, 1, 1,] + ref_type = [ + 0, + 1, + 1, + ] ref_type = np.array(ref_type) for ii in range(ref_type.shape[0]): - self.assertAlmostEqual(self.system.data['atom_types'][ii], ref_type[ii]) + self.assertAlmostEqual(self.system.data["atom_types"][ii], ref_type[ii]) def test_cell(self): - ref_cell=np.loadtxt('fhi_aims/ref_cell_md_m.txt') - ref_cell=ref_cell.flatten() - cells = self.system.data['cells'].flatten() + ref_cell = np.loadtxt("fhi_aims/ref_cell_md_m.txt") + ref_cell = ref_cell.flatten() + cells = self.system.data["cells"].flatten() idx = 0 for ii in range(len(cells)): self.assertAlmostEqual(cells[ii], float(ref_cell[ii])) def test_coord(self): - ref_coord=np.loadtxt('fhi_aims/ref_coord_md_m.txt') - ref_coord=ref_coord.flatten() - coords = self.system.data['coords'].flatten() + ref_coord = np.loadtxt("fhi_aims/ref_coord_md_m.txt") + ref_coord = ref_coord.flatten() + coords = self.system.data["coords"].flatten() for ii in range(len(coords)): self.assertAlmostEqual(coords[ii], float(ref_coord[ii])) def test_force(self): - ref_force=np.loadtxt('fhi_aims/ref_force_md_m.txt') - ref_force=ref_force.flatten() - forces = self.system.data['forces'].flatten() + ref_force = np.loadtxt("fhi_aims/ref_force_md_m.txt") + ref_force = ref_force.flatten() + forces = self.system.data["forces"].flatten() for ii in range(len(forces)): self.assertAlmostEqual(forces[ii], float(ref_force[ii])) def test_energy(self): - ref_energy=np.loadtxt('fhi_aims/ref_energy_md_m.txt') - ref_energy=ref_energy.flatten() - energy = self.system.data['energies'] + ref_energy = np.loadtxt("fhi_aims/ref_energy_md_m.txt") + ref_energy = ref_energy.flatten() + energy = self.system.data["energies"] for ii in range(len(energy)): self.assertAlmostEqual(energy[ii], ref_energy[ii]) class TestFhi_aims_Output(unittest.TestCase, TestFhi_aims_MD): def setUp(self): - self.system = dpdata.LabeledSystem('fhi_aims/output_multi_elements', fmt='fhi_aims/md') + self.system = dpdata.LabeledSystem( + "fhi_aims/output_multi_elements", fmt="fhi_aims/md" + ) + -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() diff --git a/tests/test_fhi_md_output.py b/tests/test_fhi_md_output.py index 2b0751809..391cc319a 100644 --- a/tests/test_fhi_md_output.py +++ b/tests/test_fhi_md_output.py @@ -1,54 +1,62 @@ -import numpy as np +from __future__ import annotations + import unittest + +import numpy as np from context import dpdata class TestFhi_aims_MD: def test_atom_names(self): - self.assertEqual(self.system.data['atom_names'], ["B","N"]) + self.assertEqual(self.system.data["atom_names"], ["B", "N"]) def test_atom_numbs(self): - self.assertEqual(self.system.data['atom_numbs'], [1,2]) + self.assertEqual(self.system.data["atom_numbs"], [1, 2]) def test_atom_types(self): - ref_type = [0, 1, 1,] + ref_type = [ + 0, + 1, + 1, + ] ref_type = np.array(ref_type) for ii in range(ref_type.shape[0]): - self.assertAlmostEqual(self.system.data['atom_types'][ii], ref_type[ii]) + self.assertAlmostEqual(self.system.data["atom_types"][ii], ref_type[ii]) def test_cell(self): - ref_cell=np.loadtxt('fhi_aims/ref_cell_md.txt') - ref_cell=ref_cell.flatten() - cells = self.system.data['cells'].flatten() + ref_cell = np.loadtxt("fhi_aims/ref_cell_md.txt") + ref_cell = ref_cell.flatten() + cells = self.system.data["cells"].flatten() idx = 0 for ii in range(len(cells)): self.assertAlmostEqual(cells[ii], float(ref_cell[ii])) def test_coord(self): - ref_coord=np.loadtxt('fhi_aims/ref_coord_md.txt') - ref_coord=ref_coord.flatten() - coords = self.system.data['coords'].flatten() + ref_coord = np.loadtxt("fhi_aims/ref_coord_md.txt") + ref_coord = ref_coord.flatten() + coords = self.system.data["coords"].flatten() for ii in range(len(coords)): self.assertAlmostEqual(coords[ii], float(ref_coord[ii])) def test_force(self): - ref_force=np.loadtxt('fhi_aims/ref_force_md.txt') - ref_force=ref_force.flatten() - forces = self.system.data['forces'].flatten() + ref_force = np.loadtxt("fhi_aims/ref_force_md.txt") + ref_force = ref_force.flatten() + forces = self.system.data["forces"].flatten() for ii in range(len(forces)): self.assertAlmostEqual(forces[ii], float(ref_force[ii])) def test_energy(self): - ref_energy=np.loadtxt('fhi_aims/ref_energy_md.txt') - ref_energy=ref_energy.flatten() - energy = self.system.data['energies'] + ref_energy = np.loadtxt("fhi_aims/ref_energy_md.txt") + ref_energy = ref_energy.flatten() + energy = self.system.data["energies"] for ii in range(len(energy)): self.assertAlmostEqual(energy[ii], ref_energy[ii]) class TestFhi_aims_Output(unittest.TestCase, TestFhi_aims_MD): def setUp(self): - self.system = dpdata.LabeledSystem('fhi_aims/out_md', fmt='fhi_aims/md') + self.system = dpdata.LabeledSystem("fhi_aims/out_md", fmt="fhi_aims/md") + -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() diff --git a/tests/test_fhi_output.py b/tests/test_fhi_output.py index b1ccb730e..bd3582f31 100644 --- a/tests/test_fhi_output.py +++ b/tests/test_fhi_output.py @@ -1,74 +1,78 @@ -import os -import numpy as np +from __future__ import annotations + import unittest + +import numpy as np from context import dpdata + class TestFhi_aims: - def test_atom_names(self) : - self.assertEqual(self.system.data['atom_names'], ['B','N']) - def test_atom_numbs(self) : - self.assertEqual(self.system.data['atom_numbs'], [1, 1]) - def test_atom_types(self) : - ref_type = [0,1] + def test_atom_names(self): + self.assertEqual(self.system.data["atom_names"], ["B", "N"]) + + def test_atom_numbs(self): + self.assertEqual(self.system.data["atom_numbs"], [1, 1]) + + def test_atom_types(self): + ref_type = [0, 1] ref_type = np.array(ref_type) - for ii in range(ref_type.shape[0]) : - self.assertAlmostEqual(self.system.data['atom_types'][ii], ref_type[ii]) + for ii in range(ref_type.shape[0]): + self.assertAlmostEqual(self.system.data["atom_types"][ii], ref_type[ii]) - def test_cell(self) : - cell = np.loadtxt('fhi_aims/ref_cell.txt').flatten() - res = self.system.data['cells'][0].flatten() + def test_cell(self): + cell = np.loadtxt("fhi_aims/ref_cell.txt").flatten() + res = self.system.data["cells"][0].flatten() for ii in range(len(cell)): self.assertAlmostEqual(res[ii], cell[ii]) - def test_coord(self) : - coord = np.loadtxt('fhi_aims/ref_coord.txt').flatten() - res = self.system.data['coords'][0].flatten() - for ii in range(len(coord)) : + def test_coord(self): + coord = np.loadtxt("fhi_aims/ref_coord.txt").flatten() + res = self.system.data["coords"][0].flatten() + for ii in range(len(coord)): self.assertAlmostEqual(res[ii], float(coord[ii])) - def test_force(self) : - force = np.loadtxt('fhi_aims/ref_force.txt').flatten() - res = self.system.data['forces'][0].flatten() + def test_force(self): + force = np.loadtxt("fhi_aims/ref_force.txt").flatten() + res = self.system.data["forces"][0].flatten() for ii in range(len(force)): self.assertAlmostEqual(res[ii], float(force[ii])) - # def test_viriale(self) : - # toViri = 1 - # fp = open('fhi_aims/ref_cell') - # cell = [] - # for ii in fp: - # for jj in ii.split(): - # cell.append(float(jj)) - # cell = np.array(cell) - # cells = cell.reshape(3,3) - # fp.close() - - # toVol = [] - # for ii in cells: - # ### calucate vol - # toVol.append(np.linalg.det(cells)) - - # fp = open('fhi_aims/ref_virial') - # virial = [] - # for ii in fp: - # for jj in ii.split(): - # virial.append(float(jj) * toViri * toVol[0]) - # virial = np.array(virial) - # fp.close() - # res = self.system.data['virials'][0].flatten() - # for ii in range(len(virial)): - # self.assertAlmostEqual(res[ii], float(virial[ii])) - - def test_energy(self) : - ref_energy = -0.215215685892915E+04 - self.assertAlmostEqual(self.system.data['energies'][0], ref_energy,places = 6) + # def test_viriale(self) : + # toViri = 1 + # fp = open('fhi_aims/ref_cell') + # cell = [] + # for ii in fp: + # for jj in ii.split(): + # cell.append(float(jj)) + # cell = np.array(cell) + # cells = cell.reshape(3,3) + # fp.close() + # toVol = [] + # for ii in cells: + # ### calucate vol + # toVol.append(np.linalg.det(cells)) + + # fp = open('fhi_aims/ref_virial') + # virial = [] + # for ii in fp: + # for jj in ii.split(): + # virial.append(float(jj) * toViri * toVol[0]) + # virial = np.array(virial) + # fp.close() + # res = self.system.data['virials'][0].flatten() + # for ii in range(len(virial)): + # self.assertAlmostEqual(res[ii], float(virial[ii])) + + def test_energy(self): + ref_energy = -0.215215685892915e04 + self.assertAlmostEqual(self.system.data["energies"][0], ref_energy, places=6) -class TestFhiOutput(unittest.TestCase, TestFhi_aims): +class TestFhiOutput(unittest.TestCase, TestFhi_aims): def setUp(self): - self.system = dpdata.LabeledSystem('fhi_aims/out_scf', fmt = 'fhi_aims/scf') + self.system = dpdata.LabeledSystem("fhi_aims/out_scf", fmt="fhi_aims/scf") -if __name__ == '__main__': - unittest.main() +if __name__ == "__main__": + unittest.main() diff --git a/tests/test_gaussian_driver.py b/tests/test_gaussian_driver.py new file mode 100644 index 000000000..ff1638488 --- /dev/null +++ b/tests/test_gaussian_driver.py @@ -0,0 +1,130 @@ +from __future__ import annotations + +import importlib +import os +import shutil +import unittest + +import numpy as np +from comp_sys import CompSys, IsNoPBC +from context import dpdata + + +@unittest.skipIf(shutil.which("g16") is None, "g16 is not installed") +@unittest.skipIf( + importlib.util.find_spec("openbabel") is None, "openbabel is not installed" +) +class TestGaussianDriver(unittest.TestCase, CompSys, IsNoPBC): + """Test Gaussian with a hydrogen ion.""" + + @classmethod + def setUpClass(cls): + cls.system_1 = dpdata.System( + data={ + "atom_names": ["H"], + "atom_numbs": [1], + "atom_types": np.zeros((1,), dtype=int), + "coords": np.zeros((1, 1, 3), dtype=np.float32), + "cells": np.zeros((1, 3, 3), dtype=np.float32), + "orig": np.zeros(3, dtype=np.float32), + "nopbc": True, + } + ) + cls.system_2 = cls.system_1.predict( + keywords="force B3LYP", charge=1, driver="gaussian" + ) + cls.places = 6 + + def test_energy(self): + self.assertAlmostEqual(self.system_2["energies"].ravel()[0], 0.0) + + def test_forces(self): + forces = self.system_2["forces"] + np.testing.assert_allclose(forces, np.zeros_like(forces)) + + +class TestMakeGaussian(unittest.TestCase): + """This class will not check if the output is correct, but only see if there is any errors.""" + + def setUp(self): + self.system = dpdata.System( + data={ + "atom_names": ["H"], + "atom_numbs": [1], + "atom_types": np.zeros((1,), dtype=int), + "coords": np.zeros((1, 1, 3), dtype=np.float32), + "cells": np.zeros((1, 3, 3), dtype=np.float32), + "orig": np.zeros(3, dtype=np.float32), + "nopbc": True, + } + ) + + @unittest.skipIf( + importlib.util.find_spec("openbabel") is None, "requires openbabel" + ) + def test_make_fp_gaussian(self): + self.system.to_gaussian_gjf("gaussian/tmp.gjf", keywords="wb97x/6-31g* force") + + def test_make_fp_gaussian_multiplicity_one(self): + self.system.to_gaussian_gjf( + "gaussian/tmp.gjf", keywords="wb97x/6-31g* force", multiplicity=1 + ) + + def test_detect_multiplicity(self): + # oxygen O2 3 + self._check_multiplicity(["O", "O"], 3) + # methane CH4 1 + self._check_multiplicity(["C", "H", "H", "H", "H"], 1) + # CH3 2 + self._check_multiplicity(["C", "H", "H", "H"], 2) + # CH2 1 + self._check_multiplicity(["C", "H", "H"], 1) + # CH 2 + self._check_multiplicity(["C", "H"], 2) + + def _check_multiplicity(self, symbols, multiplicity): + self.assertEqual( + dpdata.gaussian.gjf.detect_multiplicity(np.array(symbols)), multiplicity + ) + + def tearDown(self): + if os.path.exists("gaussian/tmp.gjf"): + os.remove("gaussian/tmp.gjf") + + +class TestDumpGaussianGjf(unittest.TestCase): + def setUp(self): + self.system = dpdata.LabeledSystem( + "gaussian/methane.gaussianlog", fmt="gaussian/log" + ) + + def test_dump_to_gjf(self): + self.system.to_gaussian_gjf( + "gaussian/tmp.gjf", keywords="force B3LYP/6-31G(d)", multiplicity=1 + ) + with open("gaussian/tmp.gjf") as f: + f.readline() + header = f.readline().strip() + f.readline() + title = f.readline().strip() + f.readline() + charge, mult = (int(x) for x in f.readline().strip().split()) + atoms = [] + coords = [] + for ii in range(5): + line = f.readline().strip().split() + atoms.append(line[0]) + coords.append([float(x) for x in line[1:]]) + + self.assertEqual(header, "#force B3LYP/6-31G(d)") + self.assertEqual(title, self.system.formula) + self.assertEqual(charge, 0) + self.assertEqual(mult, 1) + self.assertEqual(atoms, ["C", "H", "H", "H", "H"]) + for i in range(self.system["coords"].shape[1]): + for j in range(3): + self.assertAlmostEqual(coords[i][j], self.system["coords"][0][i][j]) + + def tearDown(self): + if os.path.exists("gaussian/tmp.gjf"): + os.remove("gaussian/tmp.gjf") diff --git a/tests/test_gaussian_fchk.py b/tests/test_gaussian_fchk.py new file mode 100644 index 000000000..0da31a90f --- /dev/null +++ b/tests/test_gaussian_fchk.py @@ -0,0 +1,181 @@ +from __future__ import annotations + +import unittest + +import numpy as np +from context import dpdata + + +class TestGaussianLoadFchk(unittest.TestCase): + def setUp(self): + self.system = dpdata.LabeledSystem( + "gaussian/waterfreq.gaussianfchk", fmt="gaussian/fchk" + ) + self.atom_names = ["H", "O"] + self.atom_numbs = [2, 1] + self.nframes = 1 + self.atom_types = [1, 0, 0] + + def test_atom_names(self): + """Test that atom names are correctly read.""" + self.assertEqual(self.system.data["atom_names"], self.atom_names) + + def test_atom_numbs(self): + """Test that atom numbers are correctly read.""" + self.assertEqual(self.system.data["atom_numbs"], self.atom_numbs) + + def test_nframes(self): + """Test that number of frames is correct.""" + self.assertEqual(len(self.system), self.nframes) + + def test_atom_types(self): + """Test that atom types are correctly assigned.""" + for ii in range(len(self.atom_types)): + self.assertEqual(self.system.data["atom_types"][ii], self.atom_types[ii]) + + def test_nopbc(self): + """Test that nopbc is set to True for fchk files.""" + self.assertEqual(self.system.nopbc, True) + + def test_energies_exist(self): + """Test that energies are present and have correct shape.""" + self.assertIn("energies", self.system.data) + self.assertEqual(len(self.system.data["energies"]), 1) + self.assertIsInstance(self.system.data["energies"], np.ndarray) + + def test_forces_exist(self): + """Test that forces are present and have correct shape.""" + self.assertIn("forces", self.system.data) + self.assertEqual(self.system.data["forces"].shape, (1, 3, 3)) + self.assertIsInstance(self.system.data["forces"], np.ndarray) + + def test_hessian_exist(self): + """Test that hessian matrix is present and has correct shape.""" + self.assertIn("hessian", self.system.data) + self.assertEqual(self.system.data["hessian"].shape, (1, 3, 3, 3, 3)) + self.assertIsInstance(self.system.data["hessian"], np.ndarray) + + def test_coords_exist(self): + """Test that coordinates are present and have correct shape.""" + self.assertIn("coords", self.system.data) + self.assertEqual(self.system.data["coords"].shape, (1, 3, 3)) + self.assertIsInstance(self.system.data["coords"], np.ndarray) + + def test_cells_exist(self): + """Test that cells are present and have correct shape.""" + self.assertIn("cells", self.system.data) + self.assertEqual(self.system.data["cells"].shape, (1, 3, 3)) + self.assertIsInstance(self.system.data["cells"], np.ndarray) + + def test_orig_exist(self): + """Test that origin is present and has correct shape.""" + self.assertIn("orig", self.system.data) + self.assertEqual(self.system.data["orig"].shape, (3,)) + self.assertIsInstance(self.system.data["orig"], np.ndarray) + + +class TestGaussianFchkVsLog(unittest.TestCase): + """Test to compare results from fchk and log files.""" + + def setUp(self): + # Load both fchk and log files + self.system_fchk = dpdata.LabeledSystem( + "gaussian/waterfreq.gaussianfchk", fmt="gaussian/fchk" + ) + self.system_log = dpdata.LabeledSystem( + "gaussian/waterfreq.gaussianlog", fmt="gaussian/log" + ) + + # Get conversion factors from dpdata + from dpdata.unit import EnergyConversion, ForceConversion, LengthConversion + + self.energy_convert = EnergyConversion("hartree", "eV").value() + self.force_convert = ForceConversion("hartree/bohr", "eV/angstrom").value() + self.length_convert = LengthConversion("bohr", "angstrom").value() + + def test_energies_consistency(self): + """Test that energies from fchk and log files are consistent.""" + # Check that both files have energies + self.assertIn("energies", self.system_fchk.data) + self.assertIn("energies", self.system_log.data) + + # Check that energies have the same length + self.assertEqual( + len(self.system_fchk.data["energies"]), + len(self.system_log.data["energies"]), + ) + + # Check that energies are equal (allowing for small numerical differences) + fchk_energy = self.system_fchk.data["energies"][0] + log_energy = self.system_log.data["energies"][0] + self.assertAlmostEqual(fchk_energy, log_energy, places=6) + + def test_forces_consistency(self): + """Test that forces from fchk and log files are consistent.""" + # Check that both files have forces + self.assertIn("forces", self.system_fchk.data) + self.assertIn("forces", self.system_log.data) + + # Check that forces have the same shape + self.assertEqual( + self.system_fchk.data["forces"].shape, self.system_log.data["forces"].shape + ) + + # Check that forces are equal (allowing for small numerical differences) + fchk_forces = self.system_fchk.data["forces"][0] + log_forces = self.system_log.data["forces"][0] + np.testing.assert_array_almost_equal(fchk_forces, log_forces, decimal=6) + + def test_coordinates_consistency(self): + """Test that coordinates from fchk and log files are consistent.""" + # Check that both files have coordinates + self.assertIn("coords", self.system_fchk.data) + self.assertIn("coords", self.system_log.data) + + # Check that coordinates have the same shape + self.assertEqual( + self.system_fchk.data["coords"].shape, self.system_log.data["coords"].shape + ) + + # Check that coordinates are equal (allowing for small numerical differences) + fchk_coords = self.system_fchk.data["coords"][0] + log_coords = self.system_log.data["coords"][0] + np.testing.assert_array_almost_equal(fchk_coords, log_coords, decimal=6) + + def test_atom_info_consistency(self): + """Test that atom information is consistent between fchk and log files.""" + # Check atom names + self.assertEqual( + self.system_fchk.data["atom_names"], self.system_log.data["atom_names"] + ) + + # Check atom numbers + self.assertEqual( + self.system_fchk.data["atom_numbs"], self.system_log.data["atom_numbs"] + ) + + # Check atom types + np.testing.assert_array_equal( + self.system_fchk.data["atom_types"], self.system_log.data["atom_types"] + ) + + def test_system_properties_consistency(self): + """Test that system properties are consistent between fchk and log files.""" + # Check number of frames + self.assertEqual(len(self.system_fchk), len(self.system_log)) + + # Check nopbc property + self.assertEqual(self.system_fchk.nopbc, self.system_log.nopbc) + + # Check that both have the same data keys + fchk_keys = set(self.system_fchk.data.keys()) + log_keys = set(self.system_log.data.keys()) + + # fchk has hessian, log doesn't, so we exclude it from comparison + fchk_keys.discard("hessian") + + self.assertEqual(fchk_keys, log_keys) + + +if __name__ == "__main__": + unittest.main() diff --git a/tests/test_gaussian_gjf.py b/tests/test_gaussian_gjf.py new file mode 100644 index 000000000..6bed23f61 --- /dev/null +++ b/tests/test_gaussian_gjf.py @@ -0,0 +1,29 @@ +from __future__ import annotations + +import os +import unittest + +from comp_sys import CompSys +from context import dpdata + + +class TestGaussianGJF(unittest.TestCase): + def setUp(self): + self.system = dpdata.LabeledSystem("poscars/OUTCAR.h2o.md", fmt="vasp/outcar") + + def test_dump_gaussian_gjf(self): + self.system.to_gaussian_gjf("tmp.gjf", keywords="force b3lyp/6-31g*") + os.remove("tmp.gjf") + + +class TestGaussianGJFComp(unittest.TestCase, CompSys): + def setUp(self): + self.system_1 = dpdata.LabeledSystem( + "poscars/OUTCAR.h2o.md", fmt="vasp/outcar" + )[0] + self.system_1.to_gaussian_gjf("tmp.gjf", keywords="force b3lyp/6-31g*") + self.system_2 = dpdata.System( + "tmp.gjf", fmt="gaussian/gjf", type_map=self.system_1.get_atom_names() + ) + os.remove("tmp.gjf") + self.places = 6 diff --git a/tests/test_gaussian_log.py b/tests/test_gaussian_log.py index 039c1d6c8..784fd5945 100644 --- a/tests/test_gaussian_log.py +++ b/tests/test_gaussian_log.py @@ -1,69 +1,119 @@ -import os -import numpy as np +from __future__ import annotations + import unittest + +import numpy as np from context import dpdata -class TestGaussianLog : - def test_atom_names(self) : - self.assertEqual(self.system.data['atom_names'], self.atom_names) - def test_atom_numbs(self) : - self.assertEqual(self.system.data['atom_numbs'], self.atom_numbs) - +class TestGaussianLog: + def test_atom_names(self): + self.assertEqual(self.system.data["atom_names"], self.atom_names) + + def test_atom_numbs(self): + self.assertEqual(self.system.data["atom_numbs"], self.atom_numbs) + def test_nframes(self): self.assertEqual(len(self.system), self.nframes) - def test_atom_types(self) : - for ii in range(len(self.atom_types)) : - self.assertEqual(self.system.data['atom_types'][ii], self.atom_types[ii]) + def test_atom_types(self): + for ii in range(len(self.atom_types)): + self.assertEqual(self.system.data["atom_types"][ii], self.atom_types[ii]) def test_nopbc(self): self.assertEqual(self.system.nopbc, True) + class TestGaussianLoadLog(unittest.TestCase, TestGaussianLog): - def setUp (self) : - self.system = dpdata.LabeledSystem('gaussian/methane.gaussianlog', - fmt = 'gaussian/log') - self.atom_names = ['C','H'] + def setUp(self): + self.system = dpdata.LabeledSystem( + "gaussian/methane.gaussianlog", fmt="gaussian/log" + ) + self.atom_names = ["C", "H"] self.atom_numbs = [1, 4] self.nframes = 1 self.atom_types = [0, 1, 1, 1, 1] - + + +class TestGaussianLoadLargeForceLog(unittest.TestCase, TestGaussianLog): + def setUp(self): + self.system = dpdata.LabeledSystem( + "gaussian/largeforce.gaussianlog", fmt="gaussian/log" + ) + self.atom_names = ["C", "H", "O", "S"] + self.atom_numbs = [33, 65, 22, 6] + self.nframes = 1 + self.atom_types = [0] * 33 + [2] * 22 + [1] * 65 + [3] * 6 + + class TestGaussianLoadMD(unittest.TestCase, TestGaussianLog): - def setUp (self) : - self.system = dpdata.LabeledSystem('gaussian/aimd_gaussian_CH4_output', - fmt = 'gaussian/md') - self.atom_names = ['C','H'] + def setUp(self): + self.system = dpdata.LabeledSystem( + "gaussian/aimd_gaussian_CH4_output", fmt="gaussian/md" + ) + self.atom_names = ["C", "H"] self.atom_numbs = [1, 4] self.nframes = 22 self.atom_types = [1, 1, 1, 1, 0] class TestNonCoveragedGaussianLoadLog(unittest.TestCase, TestGaussianLog): - def setUp (self) : - self.system = dpdata.LabeledSystem('gaussian/noncoveraged.gaussianlog', - fmt = 'gaussian/log') + def setUp(self): + self.system = dpdata.LabeledSystem( + "gaussian/noncoveraged.gaussianlog", fmt="gaussian/log" + ) self.atom_names = [] self.atom_numbs = [] self.nframes = 0 - - def test_atom_types(self) : - self.assertEqual(self.system.data['atom_types'], []) - def test_cells(self) : - self.assertEqual(self.system.data['cells'], []) + def test_atom_types(self): + self.assertEqual(self.system.data["atom_types"], []) + + def test_cells(self): + self.assertEqual(self.system.data["cells"], []) + + def test_coords(self): + self.assertEqual(self.system.data["coords"], []) + + def test_energies(self): + self.assertEqual(self.system.data["energies"], []) + + def test_forces(self): + self.assertEqual(self.system.data["forces"], []) + + def test_virials(self): + self.assertFalse("virials" in self.system.data) + + +class TestGaussianLoadPBCLog(unittest.TestCase, TestGaussianLog): + """PBC.""" + + def setUp(self): + self.system = dpdata.LabeledSystem( + "gaussian/h2pbc.gaussianlog", fmt="gaussian/log" + ) + self.atom_names = ["H"] + self.atom_numbs = [2] + self.nframes = 1 + self.atom_types = [0, 0] + self.cells = (np.eye(3) * 10.0).reshape(1, 3, 3) + + def test_cells(self): + self.assertTrue(np.allclose(self.system.data["cells"], self.cells)) + + def test_nopbc(self): + self.assertEqual(self.system.nopbc, False) - def test_coords(self) : - self.assertEqual(self.system.data['coords'], []) - def test_energies(self) : - self.assertEqual(self.system.data['energies'], []) +class TestGaussianNoInputOrientation(unittest.TestCase): + """Raise Error when there is no input orientation.""" - def test_forces(self) : - self.assertEqual(self.system.data['forces'], []) + def test_no_input_orientation(self): + with self.assertRaises(RuntimeError): + self.system = dpdata.LabeledSystem( + "gaussian/no_input_orient.gaussianlog", fmt="gaussian/log" + ) - def test_virials(self) : - self.assertFalse('virials' in self.system.data) -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() diff --git a/tests/test_gromacs_gro.py b/tests/test_gromacs_gro.py index 1acb4d27f..674c65100 100644 --- a/tests/test_gromacs_gro.py +++ b/tests/test_gromacs_gro.py @@ -1,46 +1,156 @@ +from __future__ import annotations + import os -import numpy as np import unittest + from context import dpdata + class TestGromacsGro(unittest.TestCase): def test_read_file(self): - system = dpdata.System('gromacs/1h.gro') - self.assertEqual(system['atom_names'], ['H', 'O']) - self.assertEqual(system['atom_numbs'], [6, 3]) - for cc,ii in enumerate([1, 0, 0, 1, 0, 0, 1, 0, 0]): - self.assertEqual(system['atom_types'][cc], ii) - self.assertEqual(len(system['cells']), 1) - self.assertEqual(len(system['coords']), 1) + system = dpdata.System("gromacs/1h.gro", type_map=["H", "O"]) + self.assertTrue("H" in system["atom_names"]) + self.assertTrue("O" in system["atom_names"]) + self.assertEqual(system["atom_numbs"], [6, 3]) + for cc, ii in enumerate([1, 0, 0, 1, 0, 0, 1, 0, 0]): + self.assertEqual(system["atom_types"][cc], ii) + self.assertEqual(len(system["cells"]), 1) + self.assertEqual(len(system["coords"]), 1) for ii in range(3): for jj in range(3): if ii != jj: - self.assertAlmostEqual(system['cells'][0][ii][jj], 0) - self.assertAlmostEqual(system['cells'][0][0][0], 7.822838765564372) - self.assertAlmostEqual(system['cells'][0][1][1], 7.353572647182051) - self.assertAlmostEqual(system['cells'][0][2][2], 9.036518515423753) - self.assertAlmostEqual(system['coords'][0][8][0], 7.43) - self.assertAlmostEqual(system['coords'][0][8][1], 5.12) - self.assertAlmostEqual(system['coords'][0][8][2], 3.36) + self.assertAlmostEqual(system["cells"][0][ii][jj], 0) + self.assertAlmostEqual(system["cells"][0][0][0], 7.822838765564372) + self.assertAlmostEqual(system["cells"][0][1][1], 7.353572647182051) + self.assertAlmostEqual(system["cells"][0][2][2], 9.036518515423753) + self.assertAlmostEqual(system["coords"][0][8][0], 7.43) + self.assertAlmostEqual(system["coords"][0][8][1], 5.12) + self.assertAlmostEqual(system["coords"][0][8][2], 3.36) def test_read_file_tri(self): - system = dpdata.System('gromacs/1h.tri.gro') - self.assertEqual(system['atom_names'], ['H', 'O']) - self.assertEqual(system['atom_numbs'], [6, 3]) - for cc,ii in enumerate([1, 0, 0, 1, 0, 0, 1, 0, 0]): - self.assertEqual(system['atom_types'][cc], ii) - self.assertEqual(len(system['cells']), 1) - self.assertEqual(len(system['coords']), 1) + system = dpdata.System("gromacs/1h.tri.gro", type_map=["H", "O"]) + self.assertTrue("H" in system["atom_names"]) + self.assertTrue("O" in system["atom_names"]) + self.assertEqual(system["atom_numbs"], [6, 3]) + for cc, ii in enumerate([1, 0, 0, 1, 0, 0, 1, 0, 0]): + self.assertEqual(system["atom_types"][cc], ii) + self.assertEqual(len(system["cells"]), 1) + self.assertEqual(len(system["coords"]), 1) count = 0 for ii in range(3): for jj in range(3): if ii != jj: - self.assertAlmostEqual(system['cells'][0][ii][jj], count) + self.assertAlmostEqual(system["cells"][0][ii][jj], count) count += 1 - self.assertAlmostEqual(system['cells'][0][0][0], 7.822838765564372) - self.assertAlmostEqual(system['cells'][0][1][1], 7.353572647182051) - self.assertAlmostEqual(system['cells'][0][2][2], 9.036518515423753) - self.assertAlmostEqual(system['coords'][0][8][0], 7.43) - self.assertAlmostEqual(system['coords'][0][8][1], 5.12) - self.assertAlmostEqual(system['coords'][0][8][2], 3.36) - system.to('vasp/poscar', 'POSCAR') + self.assertAlmostEqual(system["cells"][0][0][0], 7.822838765564372) + self.assertAlmostEqual(system["cells"][0][1][1], 7.353572647182051) + self.assertAlmostEqual(system["cells"][0][2][2], 9.036518515423753) + self.assertAlmostEqual(system["coords"][0][8][0], 7.43) + self.assertAlmostEqual(system["coords"][0][8][1], 5.12) + self.assertAlmostEqual(system["coords"][0][8][2], 3.36) + system.to("vasp/poscar", "POSCAR") + + +class TestGromacsGroMultiFrames(unittest.TestCase): + def test_read_file(self): + system = dpdata.System("gromacs/multi_frames.gro", type_map=["H", "O"]) + self.assertTrue("H" in system["atom_names"]) + self.assertTrue("O" in system["atom_names"]) + self.assertEqual(system["atom_numbs"], [6, 3]) + for cc, ii in enumerate([1, 0, 0, 1, 0, 0, 1, 0, 0]): + self.assertEqual(system["atom_types"][cc], ii) + self.assertEqual(len(system["cells"]), 2) + self.assertEqual(len(system["coords"]), 2) + for ii in range(3): + for jj in range(3): + if ii != jj: + self.assertAlmostEqual(system["cells"][0][ii][jj], 0) # frame no.1 + self.assertAlmostEqual(system["cells"][1][ii][jj], 0) # frame no.2 + # frame no.1 + self.assertAlmostEqual(system["cells"][0][0][0], 7.822838765564372) + self.assertAlmostEqual(system["cells"][0][1][1], 7.353572647182051) + self.assertAlmostEqual(system["cells"][0][2][2], 9.036518515423753) + self.assertAlmostEqual(system["coords"][0][8][0], 7.43) + self.assertAlmostEqual(system["coords"][0][8][1], 5.12) + self.assertAlmostEqual(system["coords"][0][8][2], 3.36) + # frame no.2 + self.assertAlmostEqual(system["cells"][1][0][0], 7.822838765564372) + self.assertAlmostEqual(system["cells"][1][1][1], 7.353572647182051) + self.assertAlmostEqual(system["cells"][1][2][2], 9.036518515423753) + self.assertAlmostEqual(system["coords"][1][8][0], 7.43) + self.assertAlmostEqual(system["coords"][1][8][1], 5.12) + self.assertAlmostEqual(system["coords"][1][8][2], 3.36) + + +class TestFormatAtomName(unittest.TestCase): + def test_format_atom_name(self): + system = dpdata.System( + "gromacs/case_for_format_atom_name.gro", + fmt="gromacs/gro", + type_map=["H", "C", "N", "O", "Cl"], + ) + self.assertEqual(system.formula, "H11C14N3O2Cl2") + + def test_no_format_atom_name(self): + system = dpdata.System( + "gromacs/case_for_format_atom_name.gro", + fmt="gromacs/gro", + format_atom_name=False, + ) + atoms = [ + "CL1", + "H6", + "C4", + "C3", + "C6", + "C11", + "H10", + "C2", + "N3", + "C14", + "H7", + "H8", + "C13", + "H2", + "H1", + "H4", + "O2", + "H9", + "O1", + "N2", + "C9", + "H3", + "C5", + "H11", + "N1", + "C7", + "C10", + "CL2", + "H5", + "C1", + "C8", + "C12", + ] + for at in atoms: + self.assertTrue(at in system["atom_names"]) + + +class TestDumpGromacsGro(unittest.TestCase): + def setUp(self): + self.system = dpdata.System("gromacs/multi_frames.gro", type_map=["H", "O"]) + + def test_dump_single_frame(self): + self.system.to_gromacs_gro("gromacs/tmp_1.gro", frame_idx=0) + tmp = dpdata.System("gromacs/tmp_1.gro", type_map=["H", "O"]) + self.assertEqual(tmp.get_nframes(), 1) + + def test_dump_multi_frames(self): + self.system.to_gromacs_gro("gromacs/tmp_2.gro") + tmp = dpdata.System("gromacs/tmp_2.gro", type_map=["H", "O"]) + self.assertEqual(tmp.get_nframes(), 2) + + def tearDown(self): + if os.path.exists("gromacs/tmp_1.gro"): + os.remove("gromacs/tmp_1.gro") + if os.path.exists("gromacs/tmp_2.gro"): + os.remove("gromacs/tmp_2.gro") diff --git a/tests/test_json.py b/tests/test_json.py index 98be14040..0b6f1b9dd 100644 --- a/tests/test_json.py +++ b/tests/test_json.py @@ -1,28 +1,30 @@ -import os -import numpy as np +from __future__ import annotations + import unittest -from context import dpdata + from comp_sys import CompLabeledSys, IsPBC +from context import dpdata + class TestJsonLoad(unittest.TestCase, CompLabeledSys, IsPBC): - def setUp (self) : - self.system_1 = dpdata.LabeledSystem('poscars/OUTCAR.h2o.md', - fmt = 'vasp/outcar') - self.system_2 = dpdata.LabeledSystem.load('poscars/h2o.md.json') + def setUp(self): + self.system_1 = dpdata.LabeledSystem("poscars/OUTCAR.h2o.md", fmt="vasp/outcar") + self.system_2 = dpdata.LabeledSystem.load("poscars/h2o.md.json") self.places = 6 self.e_places = 6 self.f_places = 6 self.v_places = 4 + class TestAsDict(unittest.TestCase, CompLabeledSys, IsPBC): - def setUp (self) : - self.system_1 = dpdata.LabeledSystem('poscars/OUTCAR.h2o.md', - fmt = 'vasp/outcar') + def setUp(self): + self.system_1 = dpdata.LabeledSystem("poscars/OUTCAR.h2o.md", fmt="vasp/outcar") self.system_2 = dpdata.LabeledSystem.from_dict(self.system_1.as_dict()) self.places = 6 self.e_places = 6 self.f_places = 6 self.v_places = 4 -if __name__ == '__main__': + +if __name__ == "__main__": unittest.main() diff --git a/tests/test_lammps_atom_styles.py b/tests/test_lammps_atom_styles.py new file mode 100644 index 000000000..04c98c66f --- /dev/null +++ b/tests/test_lammps_atom_styles.py @@ -0,0 +1,274 @@ +from __future__ import annotations + +import os +import unittest + +import numpy as np +from context import dpdata + + +class TestLammpsAtomStyles(unittest.TestCase): + """Test support for different LAMMPS atom styles.""" + + def setUp(self) -> None: + """Set up test fixtures.""" + # Create test data files for different atom styles + self.test_files = {} + + # Test data configurations + self.test_configs = { + "full": { + "content": """# LAMMPS data file - full style +2 atoms +2 atom types +0.0 2.5243712 xlo xhi +0.0 2.0430257 ylo yhi +0.0 2.2254033 zlo zhi +1.2621856 1.2874292 0.7485898 xy xz yz + +Atoms # full + +1 1 1 -0.8476 0.0 0.0 0.0 +2 1 2 0.4238 1.2621856 0.7018028 0.5513885""", + "has_charges": True, + "expected_charges": [-0.8476, 0.4238], + "expected_coords": [[0.0, 0.0, 0.0], [1.2621856, 0.7018028, 0.5513885]], + }, + "charge": { + "content": """# LAMMPS data file - charge style +2 atoms +2 atom types +0.0 2.5243712 xlo xhi +0.0 2.0430257 ylo yhi +0.0 2.2254033 zlo zhi +1.2621856 1.2874292 0.7485898 xy xz yz + +Atoms # charge + +1 1 -0.8476 0.0 0.0 0.0 +2 2 0.4238 1.2621856 0.7018028 0.5513885""", + "has_charges": True, + "expected_charges": [-0.8476, 0.4238], + "expected_coords": [[0.0, 0.0, 0.0], [1.2621856, 0.7018028, 0.5513885]], + }, + "bond": { + "content": """# LAMMPS data file - bond style +2 atoms +2 atom types +0.0 2.5243712 xlo xhi +0.0 2.0430257 ylo yhi +0.0 2.2254033 zlo zhi +1.2621856 1.2874292 0.7485898 xy xz yz + +Atoms # bond + +1 1 1 0.0 0.0 0.0 +2 1 2 1.2621856 0.7018028 0.5513885""", + "has_charges": False, + "expected_charges": None, + "expected_coords": [[0.0, 0.0, 0.0], [1.2621856, 0.7018028, 0.5513885]], + }, + # Test files without style comments for heuristic detection + "full_no_comment": { + "content": """# LAMMPS data file - full style without comment +2 atoms +2 atom types +0.0 2.5243712 xlo xhi +0.0 2.0430257 ylo yhi +0.0 2.2254033 zlo zhi +1.2621856 1.2874292 0.7485898 xy xz yz + +Atoms + +1 1 1 -0.8476 0.0 0.0 0.0 +2 1 2 0.4238 1.2621856 0.7018028 0.5513885""", + "has_charges": True, + "expected_charges": [-0.8476, 0.4238], + "expected_coords": [[0.0, 0.0, 0.0], [1.2621856, 0.7018028, 0.5513885]], + }, + "charge_no_comment": { + "content": """# LAMMPS data file - charge style without comment +2 atoms +2 atom types +0.0 2.5243712 xlo xhi +0.0 2.0430257 ylo yhi +0.0 2.2254033 zlo zhi +1.2621856 1.2874292 0.7485898 xy xz yz + +Atoms + +1 1 -0.8476 0.0 0.0 0.0 +2 2 0.4238 1.2621856 0.7018028 0.5513885""", + "has_charges": True, + "expected_charges": [-0.8476, 0.4238], + "expected_coords": [[0.0, 0.0, 0.0], [1.2621856, 0.7018028, 0.5513885]], + }, + "bond_no_comment": { + "content": """# LAMMPS data file - bond style without comment +2 atoms +2 atom types +0.0 2.5243712 xlo xhi +0.0 2.0430257 ylo yhi +0.0 2.2254033 zlo zhi +1.2621856 1.2874292 0.7485898 xy xz yz + +Atoms + +1 1 1 0.0 0.0 0.0 +2 1 2 1.2621856 0.7018028 0.5513885""", + "has_charges": False, + "expected_charges": None, + "expected_coords": [[0.0, 0.0, 0.0], [1.2621856, 0.7018028, 0.5513885]], + }, + } + + # Create test files + for style, config in self.test_configs.items(): + filepath = f"/tmp/test_{style}_style.lmp" + self.test_files[style] = filepath + with open(filepath, "w") as f: + f.write(config["content"]) + + def tearDown(self) -> None: + """Clean up test files.""" + for file_path in self.test_files.values(): + if os.path.exists(file_path): + os.remove(file_path) + + def _load_system( + self, style: str, explicit_style: str | None = None + ) -> dpdata.System: + """Helper method to load a system with the given style. + + Parameters + ---------- + style : str + The style configuration key from self.test_configs + explicit_style : str, optional + Explicit atom_style parameter to pass to System() + + Returns + ------- + dpdata.System + Loaded system + """ + kwargs = { + "file_name": self.test_files[style], + "fmt": "lammps/lmp", + "type_map": ["O", "H"], + } + if explicit_style is not None: + kwargs["atom_style"] = explicit_style + + return dpdata.System(**kwargs) + + def _assert_basic_structure(self, system: dpdata.System) -> None: + """Helper method to check basic system structure.""" + self.assertEqual(len(system["atom_types"]), 2) + self.assertEqual(system["atom_types"][0], 0) # type 1 -> O + self.assertEqual(system["atom_types"][1], 1) # type 2 -> H + + def _assert_coordinates( + self, system: dpdata.System, expected_coords: list[list[float]] + ) -> None: + """Helper method to check coordinates.""" + np.testing.assert_allclose(system["coords"][0], expected_coords, atol=1e-6) + + def _assert_charges( + self, system: dpdata.System, expected_charges: list[float] | None + ) -> None: + """Helper method to check charges.""" + if expected_charges is not None: + self.assertIn("charges", system.data) + np.testing.assert_allclose( + system["charges"][0], expected_charges, atol=1e-6 + ) + else: + self.assertNotIn("charges", system.data) + + def _test_style_parsing( + self, style_key: str, explicit_style: str | None = None + ) -> None: + """Generic helper method to test style parsing. + + Parameters + ---------- + style_key : str + Key from self.test_configs to test + explicit_style : str, optional + Explicit atom_style to pass (for testing backward compatibility) + """ + config = self.test_configs[style_key] + system = self._load_system(style_key, explicit_style) + + # Check basic structure + self._assert_basic_structure(system) + + # Check coordinates + self._assert_coordinates(system, config["expected_coords"]) + + # Check charges + self._assert_charges(system, config["expected_charges"]) + + def test_atomic_style_backward_compatibility(self) -> None: + """Test that atomic style still works (backward compatibility).""" + system = dpdata.System(os.path.join("poscars", "conf.lmp"), type_map=["O", "H"]) + self.assertEqual(len(system["atom_types"]), 2) + self.assertEqual(system["atom_types"][0], 0) # O + self.assertEqual(system["atom_types"][1], 1) # H + + def test_full_style_parsing(self) -> None: + """Test parsing of full style LAMMPS data file with automatic detection.""" + self._test_style_parsing("full") + + def test_charge_style_parsing(self) -> None: + """Test parsing of charge style LAMMPS data file with automatic detection.""" + self._test_style_parsing("charge") + + def test_bond_style_parsing(self) -> None: + """Test parsing of bond style LAMMPS data file.""" + self._test_style_parsing("bond", explicit_style="bond") + + def test_full_style_no_comment_detection(self) -> None: + """Test automatic detection of full style without style comment.""" + self._test_style_parsing("full_no_comment") + + def test_charge_style_no_comment_detection(self) -> None: + """Test automatic detection of charge style without style comment.""" + self._test_style_parsing("charge_no_comment") + + def test_bond_style_no_comment_detection(self) -> None: + """Test automatic detection of bond style without style comment.""" + self._test_style_parsing("bond_no_comment") + + def test_unsupported_atom_style(self) -> None: + """Test that unsupported atom styles raise appropriate errors.""" + with self.assertRaises(ValueError) as context: + dpdata.System( + self.test_files["bond"], + fmt="lammps/lmp", + type_map=["O", "H"], + atom_style="unsupported_style", + ) + + self.assertIn("Unsupported atom style", str(context.exception)) + + def test_default_atomic_style(self) -> None: + """Test that default behavior is atomic style.""" + # Test using existing atomic style file + system1 = dpdata.System( + os.path.join("poscars", "conf.lmp"), type_map=["O", "H"] + ) + system2 = dpdata.System( + os.path.join("poscars", "conf.lmp"), + type_map=["O", "H"], + atom_style="atomic", + ) + + # Should be identical + np.testing.assert_array_equal(system1["coords"], system2["coords"]) + np.testing.assert_array_equal(system1["atom_types"], system2["atom_types"]) + + +if __name__ == "__main__": + unittest.main() diff --git a/tests/test_lammps_dump_idx.py b/tests/test_lammps_dump_idx.py new file mode 100644 index 000000000..39379158b --- /dev/null +++ b/tests/test_lammps_dump_idx.py @@ -0,0 +1,28 @@ +# The index should map to that in the dump file +from __future__ import annotations + +import os +import unittest + +import numpy as np +from context import dpdata + + +class TestLmpDumpIdx(unittest.TestCase): + def setUp(self): + self.system = dpdata.System(os.path.join("poscars", "conf2.dump")) + + def test_coords(self): + np.testing.assert_allclose( + self.system["coords"], + np.array([[[0.0, 0.0, 0.0], [1.2621856, 0.7018028, 0.5513885]]]), + ) + + def test_type(self): + np.testing.assert_allclose( + self.system.get_atom_types(), + np.array( + [1, 0], + dtype=int, + ), + ) diff --git a/tests/test_lammps_dump_shift_origin.py b/tests/test_lammps_dump_shift_origin.py index 00754d1a5..a74442347 100644 --- a/tests/test_lammps_dump_shift_origin.py +++ b/tests/test_lammps_dump_shift_origin.py @@ -1,14 +1,17 @@ -import os -import numpy as np +from __future__ import annotations + import unittest -from context import dpdata + from comp_sys import CompSys, IsPBC +from context import dpdata + class TestLammpsDumpShiftOrigin(unittest.TestCase, CompSys, IsPBC): - def setUp (self): - self.system_1 = dpdata.System('poscars/shift_origin.dump', fmt = 'lammps/dump')[0] - self.system_2 = dpdata.System('poscars/shift_origin.dump', fmt = 'lammps/dump')[1] + def setUp(self): + self.system_1 = dpdata.System("poscars/shift_origin.dump", fmt="lammps/dump")[0] + self.system_2 = dpdata.System("poscars/shift_origin.dump", fmt="lammps/dump")[1] self.places = 6 -if __name__ == '__main__': + +if __name__ == "__main__": unittest.main() diff --git a/tests/test_lammps_dump_skipload.py b/tests/test_lammps_dump_skipload.py index 9e6502f61..299e1db48 100644 --- a/tests/test_lammps_dump_skipload.py +++ b/tests/test_lammps_dump_skipload.py @@ -1,21 +1,21 @@ +from __future__ import annotations + import os -import numpy as np import unittest -from context import dpdata + +import numpy as np from comp_sys import CompSys, IsPBC +from context import dpdata + class TestLmpDumpSkip(unittest.TestCase, CompSys, IsPBC): - - def setUp(self): - self.system_1 = dpdata.System(os.path.join('poscars', 'conf.5.dump'), - type_map = ['O', 'H'], - begin = 1, - step = 2) - self.system_2 = dpdata.System(os.path.join('poscars', 'conf.5.dump'), - type_map = ['O', 'H'], - begin = 0, - step = 1) \ - .sub_system(np.arange(1,5,2)) + def setUp(self): + self.system_1 = dpdata.System( + os.path.join("poscars", "conf.5.dump"), type_map=["O", "H"], begin=1, step=2 + ) + self.system_2 = dpdata.System( + os.path.join("poscars", "conf.5.dump"), type_map=["O", "H"], begin=0, step=1 + ).sub_system(np.arange(1, 5, 2)) self.places = 6 self.e_places = 6 self.f_places = 6 diff --git a/tests/test_lammps_dump_to_system.py b/tests/test_lammps_dump_to_system.py index b63b3af80..4d634037c 100644 --- a/tests/test_lammps_dump_to_system.py +++ b/tests/test_lammps_dump_to_system.py @@ -1,26 +1,29 @@ +from __future__ import annotations + import os -import numpy as np import unittest + from context import dpdata -from poscars.poscar_ref_oh import TestPOSCARoh +from poscars.poscar_ref_oh import TestPOSCARoh + class TestDump(unittest.TestCase, TestPOSCARoh): - - def setUp(self): - self.system = dpdata.System(os.path.join('poscars', 'conf.dump'), - type_map = ['O', 'H']) - + def setUp(self): + self.system = dpdata.System( + os.path.join("poscars", "conf.dump"), type_map=["O", "H"] + ) + + class TestDump2(unittest.TestCase, TestPOSCARoh): - - def setUp(self): - self.tmp_system = dpdata.System(os.path.join('poscars', 'conf.dump'), - type_map = ['O', 'H']) + def setUp(self): + self.tmp_system = dpdata.System( + os.path.join("poscars", "conf.dump"), type_map=["O", "H"] + ) self.system = self.tmp_system.sub_system([1]) - def test_nframes (self) : + def test_nframes(self): self.assertEqual(self.tmp_system.get_nframes(), 2) - - -if __name__ == '__main__': + + +if __name__ == "__main__": unittest.main() - diff --git a/tests/test_lammps_dump_unfold.py b/tests/test_lammps_dump_unfold.py new file mode 100644 index 000000000..587602c8a --- /dev/null +++ b/tests/test_lammps_dump_unfold.py @@ -0,0 +1,39 @@ +from __future__ import annotations + +import os +import unittest + +from context import dpdata +from poscars.poscar_ref_oh import TestPOSCARoh + + +class TestDump(unittest.TestCase, TestPOSCARoh): + def setUp(self): + self.system = dpdata.System( + os.path.join("poscars", "conf_unfold.dump"), type_map=["O", "H"] + ) + + +class TestDump2(unittest.TestCase, TestPOSCARoh): + def setUp(self): + self.tmp_system = dpdata.System( + os.path.join("poscars", "conf_unfold.dump"), type_map=["O", "H"] + ) + self.system = self.tmp_system.sub_system([1]) + + def test_nframes(self): + self.assertEqual(self.tmp_system.get_nframes(), 2) + + +class TestDumpUnwrap(unittest.TestCase, TestPOSCARoh): + def setUp(self): + self.unwrap = True + self.system = dpdata.System( + os.path.join("poscars", "conf_unfold.dump"), + type_map=["O", "H"], + unwrap=self.unwrap, + ) + + +if __name__ == "__main__": + unittest.main() diff --git a/tests/test_lammps_lmp_dump.py b/tests/test_lammps_lmp_dump.py index f33546485..c2c2f8119 100644 --- a/tests/test_lammps_lmp_dump.py +++ b/tests/test_lammps_lmp_dump.py @@ -1,29 +1,104 @@ +from __future__ import annotations + import os -import numpy as np import unittest + +import numpy as np from context import dpdata -from poscars.poscar_ref_oh import TestPOSCARoh +from poscars.poscar_ref_oh import TestPOSCARoh + +from dpdata.lammps.lmp import rotate_to_lower_triangle + class TestLmpDump(unittest.TestCase, TestPOSCARoh): - - def setUp(self): - tmp_system = dpdata.System(os.path.join('poscars', 'conf.lmp'), - type_map = ['O', 'H']) - tmp_system.to_lammps_lmp('tmp.lmp') + def setUp(self): + tmp_system = dpdata.System( + os.path.join("poscars", "conf.lmp"), type_map=["O", "H"] + ) + tmp_system.to_lammps_lmp("tmp.lmp") self.system = dpdata.System() - self.system.from_lammps_lmp('tmp.lmp', - type_map = ['O', 'H']) + self.system.from_lammps_lmp("tmp.lmp", type_map=["O", "H"]) + class TestToFunc(unittest.TestCase, TestPOSCARoh): - - def setUp(self): - tmp_system = dpdata.System(os.path.join('poscars', 'conf.lmp'), - type_map = ['O', 'H']) - tmp_system.to('lammps/lmp', 'tmp.lmp') + def setUp(self): + tmp_system = dpdata.System( + os.path.join("poscars", "conf.lmp"), type_map=["O", "H"] + ) + tmp_system.to("lammps/lmp", "tmp.lmp") + self.system = dpdata.System() + self.system.from_fmt("tmp.lmp", fmt="lammps/lmp", type_map=["O", "H"]) + + +class TestDumpToFunc(unittest.TestCase, TestPOSCARoh): + def setUp(self): + tmp_system = dpdata.System( + os.path.join("poscars", "conf.lmp"), type_map=["O", "H"] + ) + tmp_system.to("lammps/dump", "tmp.dump") self.system = dpdata.System() - self.system.from_fmt('tmp.lmp', fmt='lammps/lmp', - type_map = ['O', 'H']) + self.system.from_fmt("tmp.dump", fmt="lammps/dump", type_map=["O", "H"]) + + +class TestLmpRotateTriAngle(unittest.TestCase): + def test_simple_cubic(self): + cubic_cell = np.diag([5, 5, 5]) + cubic_coords = np.array([[0, 0, 0], [2.5, 2.5, 2.5]]) + rotated_cell, rotated_coords = rotate_to_lower_triangle( + cubic_cell, cubic_coords + ) + + self.assertTrue(np.allclose(rotated_cell, np.diag([5, 5, 5]))) + self.assertTrue(np.allclose(rotated_coords, cubic_coords)) + + def test_triclinic_cell(self): + triclinic_cell = np.array([[4.0, 0.0, 0.0], [1.0, 3.0, 0.0], [0.5, 0.5, 2.5]]) + + triclinic_coords = np.array([[0.5, 0.5, 0.5], [3.0, 2.0, 1.0]]) + rotated_cell, rotated_coords = rotate_to_lower_triangle( + triclinic_cell.copy(), triclinic_coords.copy() + ) + + self.assertTrue(np.isclose(rotated_cell[0, 1], 0, atol=1e-10)) + self.assertTrue(np.isclose(rotated_cell[0, 2], 0, atol=1e-10)) + self.assertTrue(np.isclose(rotated_cell[1, 2], 0, atol=1e-10)) + + self.assertTrue(rotated_cell[0, 0] > 0) + self.assertTrue(rotated_cell[1, 1] > 0) + self.assertTrue(rotated_cell[2, 2] > 0) + + # check the distance between two atoms + self.assertTrue( + np.isclose( + np.linalg.norm(rotated_coords[0] - rotated_coords[1]), + np.linalg.norm(triclinic_coords[0] - triclinic_coords[1]), + atol=1e-10, + ) + ) + + def test_negative_diagonal(self): + negative_cell = np.array([[-3.0, 1.0, 0.5], [0.0, -2.0, 0.3], [0.0, 0.0, -4.0]]) + negative_coords = np.array([[1.0, 0.5, -1.0], [0.5, 1.0, -2.0]]) + rotated_cell, rotated_coords = rotate_to_lower_triangle( + negative_cell.copy(), negative_coords.copy() + ) + + self.assertTrue(np.isclose(rotated_cell[0, 1], 0, atol=1e-10)) + self.assertTrue(np.isclose(rotated_cell[0, 2], 0, atol=1e-10)) + self.assertTrue(np.isclose(rotated_cell[1, 2], 0, atol=1e-10)) + + self.assertTrue(rotated_cell[0, 0] > 0) + self.assertTrue(rotated_cell[1, 1] > 0) + self.assertTrue(rotated_cell[2, 2] > 0) + + self.assertTrue( + np.isclose( + np.linalg.norm(negative_coords[0] - negative_coords[1]), + np.linalg.norm(rotated_coords[0] - rotated_coords[1]), + atol=1e-6, + ) + ) + -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() - diff --git a/tests/test_lammps_lmp_to_system.py b/tests/test_lammps_lmp_to_system.py index 534027235..444b1dd43 100644 --- a/tests/test_lammps_lmp_to_system.py +++ b/tests/test_lammps_lmp_to_system.py @@ -1,16 +1,19 @@ +from __future__ import annotations + import os -import numpy as np import unittest + from context import dpdata -from poscars.poscar_ref_oh import TestPOSCARoh +from poscars.poscar_ref_oh import TestPOSCARoh + class TestLmp(unittest.TestCase, TestPOSCARoh): - - def setUp(self): + def setUp(self): self.system = dpdata.System() - self.system.from_lammps_lmp(os.path.join('poscars', 'conf.lmp'), - type_map = ['O', 'H']) - -if __name__ == '__main__': + self.system.from_lammps_lmp( + os.path.join("poscars", "conf.lmp"), type_map=["O", "H"] + ) + + +if __name__ == "__main__": unittest.main() - diff --git a/tests/test_lammps_read_from_trajs.py b/tests/test_lammps_read_from_trajs.py new file mode 100644 index 000000000..578ae471e --- /dev/null +++ b/tests/test_lammps_read_from_trajs.py @@ -0,0 +1,135 @@ +from __future__ import annotations + +import os +import unittest + +import numpy as np +from context import dpdata + + +class TestLmpReadFromTrajsWithRandomTypeId(unittest.TestCase): + def setUp(self): + self.system = dpdata.System( + os.path.join("lammps", "traj_with_random_type_id.dump"), + fmt="lammps/dump", + type_map=["Ta", "Nb", "W", "Mo", "V", "Al"], + ) + + def test_nframes(self): + self.system.sort_atom_types() + atype = self.system["atom_types"].tolist() + self.assertTrue(atype == [1, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 5]) + + coord = self.system["coords"].reshape([2, -1]) + + coord0_std = np.array( + [ + 6.69832, + 3.39136, + 3.34005, + 1.80744, + 5.08708, + 5.01099, + 5.10512, + 5.08007, + 5.01272, + 1.70086, + 1.69544, + 1.66979, + 3.48873, + 0.0697213, + 6.67774, + 3.38621, + 0.033338, + 3.34239, + 1.79424, + 1.7281, + 5.01015, + 3.48973, + 3.42896, + 6.67795, + 3.40064, + 3.39148, + 3.34188, + 5.09069, + 1.72876, + 5.00917, + 0.119885, + 6.74841, + 3.33869, + 4.99379, + 1.69262, + 1.67183, + 0.199838, + 3.4185, + 6.67565, + 1.7213, + 5.05235, + 1.66373, + 0.21494, + 6.77616, + 6.67623, + 5.00691, + 5.05, + 1.66532, + ] + ) + self.assertTrue(np.allclose(coord[0, ...], coord0_std)) + + coord1_std = np.array( + [ + 4.85582828e00, + 5.12324490e00, + 1.55763728e00, + 1.82031828e00, + 1.61210490e00, + 4.91329728e00, + 5.15568828e00, + 4.91296490e00, + 5.02114728e00, + 1.67640828e00, + 1.62756490e00, + 1.61183728e00, + 3.41785828e00, + 6.54050490e00, + 3.42793728e00, + 3.39324828e00, + 3.47558490e00, + 6.50564728e00, + 3.43286828e00, + 3.44029490e00, + 3.37871728e00, + 6.60497828e00, + 3.46782490e00, + 3.42949728e00, + 1.82021828e00, + 5.08114490e00, + 4.93158728e00, + 5.20431828e00, + 1.80972490e00, + 5.00061728e00, + 6.56278828e00, + 6.62718490e00, + 3.35101728e00, + 4.97045828e00, + 1.80536490e00, + 1.73358728e00, + 6.61765828e00, + 3.43486490e00, + 6.48447728e00, + 1.57899828e00, + 4.89261490e00, + 1.63632728e00, + 6.59585828e00, + 1.40657901e-01, + 6.51767728e00, + 3.30914005e00, + 7.86399766e-02, + 6.66581642e-04, + ] + ) + self.assertTrue(np.allclose(coord[1, ...], coord1_std)) + + +if __name__ == "__main__": + unittest.main() diff --git a/tests/test_lammps_spin.py b/tests/test_lammps_spin.py new file mode 100644 index 000000000..d3d58920e --- /dev/null +++ b/tests/test_lammps_spin.py @@ -0,0 +1,153 @@ +from __future__ import annotations + +import os +import shutil +import unittest + +import numpy as np +from context import dpdata + +from dpdata.lammps.dump import get_spin + +TRAJ_NO_ID = """ITEM: TIMESTEP +0 +ITEM: NUMBER OF ATOMS +17 +ITEM: BOX BOUNDS xy xz yz pp pp pp +-4.0080511965879438e-02 5.7039029418994556e+00 -5.9179115295410201e-03 +1.4436085788922526e-02 5.6674744441011660e+00 -1.1487414836883500e-02 +7.8239288740356017e-03 5.6734038274259646e+00 6.8277359008788905e-04 +ITEM: ATOMS type x y z c_spin[1] c_spin[2] c_spin[3] c_spin[4] c_spin[5] c_spin[6] c_spin[7] c_spin[8] c_spin[9] c_spin[10] +1 0.00141160 5.64868599 0.01005602 1.54706291 0.00000000 0.00000000 1.00000000 -1.40772100 -2.03739417 -1522.64797384 -0.00397809 -0.00190426 -0.00743976 +1 5.65283939 5.57449025 2.84281508 1.54412869 0.00000000 0.00000000 1.00000000 7.75304092 6.48949619 -1512.84926162 -0.00637234 -0.00733168 0.00661107 +1 0.00066480 2.78022036 0.01010716 1.54612979 0.00000000 0.00000000 1.00000000 -0.93618575 1.92206111 -1520.80305011 -0.00316673 0.00177893 -0.00744575 +1 5.65233666 2.85374747 2.84289453 1.54439093 0.00000000 0.00000000 1.00000000 8.11012818 -6.49922039 -1514.31557088 -0.00569217 0.00741000 0.00640353 +1 2.82063515 5.64869321 0.01007552 1.54714250 0.00000000 0.00000000 1.00000000 2.49070852 -2.14456666 -1523.53038650 0.00478410 -0.00213962 -0.00751154 +1 2.89579803 5.57439179 2.84287630 1.54415032 0.00000000 0.00000000 1.00000000 -8.03062338 6.63950296 -1513.41291897 0.00440396 -0.00717185 0.00633657 +1 2.82151287 2.78010538 0.01016303 1.54619615 0.00000000 0.00000000 1.00000000 2.71859584 1.98482729 -1521.34149633 0.00533453 0.00194532 -0.00745901 +1 2.89637049 2.85377083 2.84297332 1.54440023 0.00000000 0.00000000 1.00000000 -7.76758760 -6.67134514 -1514.43304618 0.00505040 0.00743195 0.00630302 +1 1.41106492 1.38817482 1.72302072 1.18134529 0.00000000 0.00000000 1.00000000 0.27170165 -0.00426695 -444.22843899 0.00100237 -0.00002725 -0.03385965 + 1 1.41105247 1.38807861 3.96314606 1.18153407 0.00000000 0.00000000 1.00000000 -0.07722674 0.01368756 -337.08703133 -0.00066982 0.00007487 0.07887183 + 1 1.41105864 4.21395432 1.43987180 1.71989299 0.00000000 0.00000000 1.00000000 -0.01511106 0.00320081 -1653.34500916 0.00010421 0.00007248 0.00634401 + 1 1.41104843 4.21387554 4.24576823 1.71989825 0.00000000 0.00000000 1.00000000 -0.71645898 0.05923960 -1640.68070568 -0.00117959 0.00006676 -0.01467806 + 1 4.27433865 1.38779084 1.43977211 1.72010048 0.00000000 0.00000000 1.00000000 0.45899480 0.03956420 -1653.36356942 0.00051885 0.00002313 0.00911600 + 1 4.27436799 1.38772964 4.24586490 1.72010133 0.00000000 0.00000000 1.00000000 0.38385331 0.07301994 -1642.06086017 -0.00002034 0.00010335 -0.01688908 + 1 4.27435427 4.21452597 1.39359689 1.65590121 0.00000000 0.00000000 1.00000000 -0.01658773 -0.06159007 -1659.12744163 0.00006470 -0.00006420 -0.01342935 + 1 4.27434583 4.21455469 4.29208004 1.65592002 0.00000000 0.00000000 1.00000000 -0.15590720 -0.03252166 -1654.84697132 -0.00066755 -0.00003915 -0.00482188 + 2 1.41096761 1.38958048 0.01029027 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00048351 -0.00022876 -0.00645195""" + + +class TestLmp(unittest.TestCase): + def setUp(self): + self.tmp_system = dpdata.System( + os.path.join("poscars", "conf.lmp"), type_map=["O", "H"] + ) + self.tmp_system.data["spins"] = [[[3, 4, 0], [0, 4, 3]]] + self.lmp_coord_name = "tmp.lmp" + + def tearDown(self): + pass # if os.path.isfile(self.lmp_coord_name):os.remove(self.lmp_coord_name) + + def test_dump_input(self): + self.tmp_system.to("lammps/lmp", self.lmp_coord_name) + self.assertTrue(os.path.isfile(self.lmp_coord_name)) + with open(self.lmp_coord_name) as f: + c = f.read() + + coord_ref = """ 1 1 0.0000000000 0.0000000000 0.0000000000 0.6000000000 0.8000000000 0.0000000000 5.0000000000 + 2 2 1.2621856000 0.7018028000 0.5513885000 0.0000000000 0.8000000000 0.6000000000 5.0000000000""" + self.assertTrue(coord_ref in c) + + def test_dump_input_zero_spin(self): + self.tmp_system.data["spins"] = [[[0, 0, 0], [0, 0, 0]]] + self.tmp_system.to("lammps/lmp", self.lmp_coord_name) + self.assertTrue(os.path.isfile(self.lmp_coord_name)) + with open(self.lmp_coord_name) as f: + c = f.read() + coord_ref = """ 1 1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 + 2 2 1.2621856000 0.7018028000 0.5513885000 0.0000000000 0.0000000000 1.0000000000 0.0000000000""" + self.assertTrue(coord_ref in c) + + def test_read_input(self): + # check if dpdata can read the spins + tmp_system = dpdata.System( + "lammps/spin.lmp", fmt="lammps/lmp", type_map=["O", "H"] + ) + self.assertTrue((tmp_system.data["spins"][0] == [[3, 4, 0], [0, 4, 3]]).all()) + + tmp_system.to(file_name="lammps/dump", fmt="deepmd/npy") + self.assertTrue(os.path.isfile("lammps/dump/set.000/spin.npy")) + + if os.path.isdir("lammps/dump"): + shutil.rmtree("lammps/dump") + + +class TestDump(unittest.TestCase): + def test_read_dump_spin(self): + tmp_system = dpdata.System( + "lammps/traj.dump", + fmt="lammps/dump", + type_map=["O", "H"], + input_file="lammps/in.lmp", + ) + self.assertTrue(len(tmp_system.data["spins"]) == 2) + np.testing.assert_almost_equal( + tmp_system.data["spins"][0][0], [0, 0, 1.54706291], decimal=8 + ) + np.testing.assert_almost_equal( + tmp_system.data["spins"][0][1], [0, 0, 1.54412869], decimal=8 + ) + np.testing.assert_almost_equal( + tmp_system.data["spins"][0][-2], [0, 0, 1.65592002], decimal=8 + ) + np.testing.assert_almost_equal( + tmp_system.data["spins"][0][-1], [0, 0, 0], decimal=8 + ) + + np.testing.assert_almost_equal( + tmp_system.data["spins"][1][0], + [0.21021514724299958, 1.0123821159859323, -0.6159960941686954], + decimal=8, + ) + np.testing.assert_almost_equal( + tmp_system.data["spins"][1][1], + [1.0057302798645609, 0.568273899191638, -0.2363447073875224], + decimal=8, + ) + np.testing.assert_almost_equal( + tmp_system.data["spins"][1][-2], + [-0.28075943761984146, -1.2845200151690905, -0.0201237855118935], + decimal=8, + ) + np.testing.assert_almost_equal( + tmp_system.data["spins"][1][-1], [0, 0, 0], decimal=8 + ) + + tmp_system.to(file_name="lammps/dump", fmt="deepmd/npy") + self.assertTrue(os.path.isfile("lammps/dump/set.000/spin.npy")) + + if os.path.isdir("lammps/dump"): + shutil.rmtree("lammps/dump") + + def test_read_dump_partial_spin(self): + # test if dpdata can read the spins when the spin data is not complete + with self.assertWarns(UserWarning) as cm: + tmp_system = dpdata.System( + "lammps/traj_partial_spin.dump", + fmt="lammps/dump", + type_map=["O", "H"], + input_file="lammps/in.lmp", + ) + self.assertTrue("spins" not in tmp_system.data) + + self.assertIn("Warning: spin info is not found in frame", str(cm.warning)) + + def test_get_spin_failed(self): + with self.assertWarns(UserWarning) as cm: + spin = get_spin( + TRAJ_NO_ID.split("\n"), + ["c_spin[1]", "c_spin[2]", "c_spin[3]", "c_spin[4]"], + ) + self.assertTrue(spin is None) + + self.assertIn("Error processing spin data:", str(cm.warning)) diff --git a/tests/test_msd.py b/tests/test_msd.py index 509e5c30a..5d26db645 100644 --- a/tests/test_msd.py +++ b/tests/test_msd.py @@ -1,37 +1,33 @@ -import os -import numpy as np +from __future__ import annotations + import unittest + +import numpy as np from context import dpdata -class TestMSD (unittest.TestCase) : - def setUp(self) : + +class TestMSD(unittest.TestCase): + def setUp(self): self.system = dpdata.System() - self.system.data['atom_types'] = np.array([0,1]) - self.system.data['atom_names'] = ['O', 'H'] + self.system.data["atom_types"] = np.array([0, 1]) + self.system.data["atom_names"] = ["O", "H"] nframes = 10 cell_size = 5 - self.system.data['cells'] = np.tile(cell_size * np.eye(3), - (nframes,1,1)) - self.system.data['coords'] = np.zeros([nframes, 2, 3]) - for ff in range(nframes) : - self.system.data['coords'][ff][0] = 1.0 * ff * np.array([1,0,0]) - self.system.data['coords'][ff][1] = 2.0 * ff * np.array([1,0,0]) - self.system.data['coords'] = self.system.data['coords'] % cell_size - - def test_msd(self) : + self.system.data["cells"] = np.tile(cell_size * np.eye(3), (nframes, 1, 1)) + self.system.data["coords"] = np.zeros([nframes, 2, 3]) + for ff in range(nframes): + self.system.data["coords"][ff][0] = 1.0 * ff * np.array([1, 0, 0]) + self.system.data["coords"][ff][1] = 2.0 * ff * np.array([1, 0, 0]) + self.system.data["coords"] = self.system.data["coords"] % cell_size + + def test_msd(self): # print(self.system['atom_types'] == 0) msd = dpdata.md.msd.msd(self.system) - msd0 = dpdata.md.msd.msd(self.system, self.system['atom_types'] == 0) - msd1 = dpdata.md.msd.msd(self.system, self.system['atom_types'] == 1) + msd0 = dpdata.md.msd.msd(self.system, self.system["atom_types"] == 0) + msd1 = dpdata.md.msd.msd(self.system, self.system["atom_types"] == 1) # print(msd) ncomp = msd.shape[0] - for ii in range(ncomp) : - self.assertAlmostEqual(msd0[ii], - ii * ii, - msg = 'msd0[%d]' % ii) - self.assertAlmostEqual(msd1[ii], - ii * ii * 4, - msg = 'msd1[%d]' % ii) - self.assertAlmostEqual(msd[ii], - (msd0[ii]+msd1[ii]) * 0.5, - 'msd[%d]' % ii) + for ii in range(ncomp): + self.assertAlmostEqual(msd0[ii], ii * ii, msg="msd0[%d]" % ii) # noqa: UP031 + self.assertAlmostEqual(msd1[ii], ii * ii * 4, msg="msd1[%d]" % ii) # noqa: UP031 + self.assertAlmostEqual(msd[ii], (msd0[ii] + msd1[ii]) * 0.5, "msd[%d]" % ii) # noqa: UP031 diff --git a/tests/test_multisystems.py b/tests/test_multisystems.py index 8bf285dcc..88d4593a1 100644 --- a/tests/test_multisystems.py +++ b/tests/test_multisystems.py @@ -1,22 +1,14 @@ +from __future__ import annotations + import os -import numpy as np +import tempfile import unittest -from context import dpdata -from comp_sys import CompSys -from comp_sys import CompLabeledSys -from comp_sys import IsNoPBC from itertools import permutations -class MultiSystems: - def test_systems_name(self): - self.assertEqual(set(self.systems.systems), set(self.system_names)) - - def test_systems_size(self): - for name, size in self.system_sizes.items(): - self.assertEqual(self.systems[name].get_nframes(), size) - - def test_atom_names(self): - self.assertEqual(self.atom_names, self.systems.atom_names) +import numpy as np +from comp_sys import CompLabeledSys, IsNoPBC, MultiSystems +from context import dpdata + class TestMultiSystems(unittest.TestCase, CompLabeledSys, MultiSystems, IsNoPBC): def setUp(self): @@ -25,19 +17,38 @@ def setUp(self): self.f_places = 6 self.v_places = 6 - system_1 = dpdata.LabeledSystem('gaussian/methane.gaussianlog', fmt='gaussian/log') - system_2 = dpdata.LabeledSystem('gaussian/methane_reordered.gaussianlog', fmt='gaussian/log') - system_3 = dpdata.LabeledSystem('gaussian/methane_sub.gaussianlog', fmt='gaussian/log') - system_4 = dpdata.LabeledSystem('gaussian/noncoveraged.gaussianlog', fmt='gaussian/log') + system_1 = dpdata.LabeledSystem( + "gaussian/methane.gaussianlog", fmt="gaussian/log" + ) + system_2 = dpdata.LabeledSystem( + "gaussian/methane_reordered.gaussianlog", fmt="gaussian/log" + ) + system_3 = dpdata.LabeledSystem( + "gaussian/methane_sub.gaussianlog", fmt="gaussian/log" + ) + system_4 = dpdata.LabeledSystem( + "gaussian/noncoveraged.gaussianlog", fmt="gaussian/log" + ) self.systems = dpdata.MultiSystems(system_1, system_3, system_4) self.systems.append(system_2) - self.system_1 = self.systems['C1H3'] + self.system_1 = self.systems["C1H3"] self.system_2 = system_3 - - self.system_names = ['C1H4', 'C1H3'] - self.system_sizes = {'C1H4':2, 'C1H3':1} - self.atom_names = ['C', 'H'] + + self.system_names = ["C1H4", "C1H3"] + self.system_sizes = {"C1H4": 2, "C1H3": 1} + self.atom_names = ["C", "H"] + + def test_len(self): + self.assertEqual(len(self.systems), 2) + + def test_get_nframes(self): + self.assertEqual(self.systems.get_nframes(), 3) + + def test_str(self): + self.assertEqual( + str(self.systems), "MultiSystems (2 systems containing 3 frames)" + ) class TestMultiSystemsAdd(unittest.TestCase, CompLabeledSys, MultiSystems, IsNoPBC): @@ -47,84 +58,183 @@ def setUp(self): self.f_places = 6 self.v_places = 6 - system_1 = dpdata.LabeledSystem('gaussian/methane.gaussianlog', fmt='gaussian/log') - system_2 = dpdata.LabeledSystem('gaussian/methane_reordered.gaussianlog', fmt='gaussian/log') - system_3 = dpdata.LabeledSystem('gaussian/methane_sub.gaussianlog', fmt='gaussian/log') - system_4 = dpdata.LabeledSystem('gaussian/noncoveraged.gaussianlog', fmt='gaussian/log') + system_1 = dpdata.LabeledSystem( + "gaussian/methane.gaussianlog", fmt="gaussian/log" + ) + system_2 = dpdata.LabeledSystem( + "gaussian/methane_reordered.gaussianlog", fmt="gaussian/log" + ) + system_3 = dpdata.LabeledSystem( + "gaussian/methane_sub.gaussianlog", fmt="gaussian/log" + ) + system_4 = dpdata.LabeledSystem( + "gaussian/noncoveraged.gaussianlog", fmt="gaussian/log" + ) self.systems = dpdata.MultiSystems(system_1) self.systems += system_2 self.systems += system_3 self.systems += system_4 for s in self.systems: - if s.formula == 'C1H3': + if s.formula == "C1H3": self.system_1 = s self.system_2 = system_3 - - self.system_names = ['C1H4', 'C1H3'] - self.system_sizes = {'C1H4':2, 'C1H3':1} - self.atom_names = ['C', 'H'] + + self.system_names = ["C1H4", "C1H3"] + self.system_sizes = {"C1H4": 2, "C1H3": 1} + self.atom_names = ["C", "H"] class TestMultiSystemsSorted(unittest.TestCase, MultiSystems): def setUp(self): # CH4 and O2 - system_1 = dpdata.LabeledSystem('gaussian/methane.gaussianlog', fmt='gaussian/log') - system_2 = dpdata.LabeledSystem('gaussian/oxygen.gaussianlog', fmt='gaussian/log') + system_1 = dpdata.LabeledSystem( + "gaussian/methane.gaussianlog", fmt="gaussian/log" + ) + system_2 = dpdata.LabeledSystem( + "gaussian/oxygen.gaussianlog", fmt="gaussian/log" + ) self.systems = dpdata.MultiSystems(system_1, system_2) - self.system_names = ['C1H4O0', 'C0H0O2'] - self.system_sizes = {'C1H4O0':1, 'C0H0O2':1} - self.atom_names = ['C', 'H', 'O'] - + self.system_names = ["C1H4O0", "C0H0O2"] + self.system_sizes = {"C1H4O0": 1, "C0H0O2": 1} + self.atom_names = ["C", "H", "O"] + + class TestMultiDeepmdDumpRaw(unittest.TestCase, CompLabeledSys, IsNoPBC): - def setUp (self) : + def setUp(self): self.places = 6 self.e_places = 6 self.f_places = 6 self.v_places = 6 - system_1 = dpdata.LabeledSystem('gaussian/methane.gaussianlog', fmt='gaussian/log') - system_2 = dpdata.LabeledSystem('gaussian/methane_reordered.gaussianlog', fmt='gaussian/log') - system_3 = dpdata.LabeledSystem('gaussian/methane_sub.gaussianlog', fmt='gaussian/log') - system_4 = dpdata.LabeledSystem('gaussian/noncoveraged.gaussianlog', fmt='gaussian/log') + system_1 = dpdata.LabeledSystem( + "gaussian/methane.gaussianlog", fmt="gaussian/log" + ) + system_2 = dpdata.LabeledSystem( + "gaussian/methane_reordered.gaussianlog", fmt="gaussian/log" + ) + system_3 = dpdata.LabeledSystem( + "gaussian/methane_sub.gaussianlog", fmt="gaussian/log" + ) + system_4 = dpdata.LabeledSystem( + "gaussian/noncoveraged.gaussianlog", fmt="gaussian/log" + ) systems = dpdata.MultiSystems(system_1, system_2, system_3, system_4) path = "tmp.deepmd.multi" systems.to_deepmd_raw(path) - self.system_1 = dpdata.LabeledSystem(os.path.join(path, 'C1H3'), fmt='deepmd/raw', type_map = ['C', 'H']) + self.system_1 = dpdata.LabeledSystem( + os.path.join(path, "C1H3"), fmt="deepmd/raw", type_map=["C", "H"] + ) self.system_2 = system_3 + class TestMultiDeepmdDumpComp(unittest.TestCase, CompLabeledSys, IsNoPBC): - def setUp (self) : + def setUp(self): self.places = 6 self.e_places = 4 self.f_places = 6 self.v_places = 6 - system_1 = dpdata.LabeledSystem('gaussian/methane.gaussianlog', fmt='gaussian/log') - system_2 = dpdata.LabeledSystem('gaussian/methane_reordered.gaussianlog', fmt='gaussian/log') - system_3 = dpdata.LabeledSystem('gaussian/methane_sub.gaussianlog', fmt='gaussian/log') - system_4 = dpdata.LabeledSystem('gaussian/noncoveraged.gaussianlog', fmt='gaussian/log') + system_1 = dpdata.LabeledSystem( + "gaussian/methane.gaussianlog", fmt="gaussian/log" + ) + system_2 = dpdata.LabeledSystem( + "gaussian/methane_reordered.gaussianlog", fmt="gaussian/log" + ) + system_3 = dpdata.LabeledSystem( + "gaussian/methane_sub.gaussianlog", fmt="gaussian/log" + ) + system_4 = dpdata.LabeledSystem( + "gaussian/noncoveraged.gaussianlog", fmt="gaussian/log" + ) systems = dpdata.MultiSystems(system_1, system_2, system_3, system_4) path = "tmp.deepmd.npy.multi" systems.to_deepmd_npy(path) - self.system_1 = dpdata.LabeledSystem(os.path.join(path, 'C1H3'), fmt='deepmd/npy', type_map = ['C', 'H']) + self.system_1 = dpdata.LabeledSystem( + os.path.join(path, "C1H3"), fmt="deepmd/npy", type_map=["C", "H"] + ) self.system_2 = system_3 + class TestTypeMap(unittest.TestCase): - def setUp (self) : - self.system_1 = dpdata.LabeledSystem('gaussian/methane.gaussianlog', fmt='gaussian/log') - self.system_2 = dpdata.LabeledSystem('gaussian/methane_reordered.gaussianlog', fmt='gaussian/log') - self.system_3 = dpdata.LabeledSystem('gaussian/methane_sub.gaussianlog', fmt='gaussian/log') - self.system_4 = dpdata.LabeledSystem('gaussian/noncoveraged.gaussianlog', fmt='gaussian/log') + def setUp(self): + self.system_1 = dpdata.LabeledSystem( + "gaussian/methane.gaussianlog", fmt="gaussian/log" + ) + self.system_2 = dpdata.LabeledSystem( + "gaussian/methane_reordered.gaussianlog", fmt="gaussian/log" + ) + self.system_3 = dpdata.LabeledSystem( + "gaussian/methane_sub.gaussianlog", fmt="gaussian/log" + ) + self.system_4 = dpdata.LabeledSystem( + "gaussian/noncoveraged.gaussianlog", fmt="gaussian/log" + ) def test_type_map(self): - for type_map in permutations(['C', 'H', 'O', 'N'], 4): - systems = dpdata.MultiSystems(self.system_1, self.system_2, self.system_3, self.system_4, type_map=type_map) + for type_map in permutations(["C", "H", "O", "N"], 4): + systems = dpdata.MultiSystems( + self.system_1, + self.system_2, + self.system_3, + self.system_4, + type_map=type_map, + ) self.assertEqual(type_map, systems.atom_names) -if __name__ == '__main__': +class TestMultiSystemsTo(unittest.TestCase, MultiSystems): + def setUp(self): + # CH4 and O2 + system_1 = dpdata.LabeledSystem( + "gaussian/methane.gaussianlog", fmt="gaussian/log" + ) + system_2 = dpdata.LabeledSystem( + "gaussian/oxygen.gaussianlog", fmt="gaussian/log" + ) + systems1 = dpdata.MultiSystems(system_1, system_2) + systems1.to_deepmd_npy("tmp.multi.to") + self.systems = dpdata.MultiSystems().from_deepmd_npy("tmp.multi.to") + + self.system_names = ["C1H4O0", "C0H0O2"] + self.system_sizes = {"C1H4O0": 1, "C0H0O2": 1} + self.atom_names = ["C", "H", "O"] + + +class TestLongFilename(unittest.TestCase): + def test_long_filename1(self): + system = dpdata.System( + data={ + "atom_names": [f"TYPE{ii}" for ii in range(200)], + "atom_numbs": [1] + [0 for _ in range(199)], + "atom_types": np.arange(1), + "coords": np.zeros((1, 1, 3)), + "orig": np.zeros(3), + "cells": np.zeros((1, 3, 3)), + } + ) + ms = dpdata.MultiSystems(system) + with tempfile.TemporaryDirectory() as tmpdir: + ms.to_deepmd_npy(tmpdir) + + def test_long_filename2(self): + system = dpdata.System( + data={ + "atom_names": [f"TYPE{ii}" for ii in range(200)], + "atom_numbs": [1 for _ in range(200)], + "atom_types": np.arange(200), + "coords": np.zeros((1, 200, 3)), + "orig": np.zeros(3), + "cells": np.zeros((1, 3, 3)), + } + ) + ms = dpdata.MultiSystems(system) + with tempfile.TemporaryDirectory() as tmpdir: + ms.to_deepmd_npy(tmpdir) + + +if __name__ == "__main__": unittest.main() diff --git a/tests/test_n2p2.py b/tests/test_n2p2.py new file mode 100644 index 000000000..32ac64473 --- /dev/null +++ b/tests/test_n2p2.py @@ -0,0 +1,74 @@ +from __future__ import annotations + +import os +import unittest + +import numpy as np +from context import dpdata + +from dpdata.unit import EnergyConversion, ForceConversion, LengthConversion + +length_convert = LengthConversion("bohr", "angstrom").value() +energy_convert = EnergyConversion("hartree", "eV").value() +force_convert = ForceConversion("hartree/bohr", "eV/angstrom").value() + + +class TestN2P2(unittest.TestCase): + def setUp(self): + self.data_ref = { + "atom_numbs": [1, 2], + "atom_names": ["O", "H"], + "atom_types": np.array([0, 1, 1]), + "orig": np.array([0.0, 0.0, 0.0]), + "cells": np.array( + [ + [[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]], + [[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]], + ] + ), + "coords": np.array( + [ + [[1.0, 0.0, 0.0], [0.0, 0.0, 1.5], [1.0, 0.0, 3.0]], + [[2.0, 1.0, 1.0], [1.0, 1.0, 2.5], [2.0, 1.0, 4.0]], + ] + ), + "energies": np.array([1.2, 2.3]), + "forces": np.array( + [ + [[0.5, 0.0, 0.0], [0.0, 0.0, 0.75], [0.5, 0.0, 1.5]], + [[2.5, 2.0, 2.0], [2.0, 2.0, 2.75], [2.5, 2.0, 3.5]], + ] + ), + } + + def test_n2p2_from_labeled_system(self): + data = dpdata.LabeledSystem("n2p2/input.data", fmt="n2p2") + for key in self.data_ref: + if key == "atom_numbs": + self.assertEqual(data[key], self.data_ref[key]) + elif key == "atom_names": + self.assertEqual(data[key], self.data_ref[key]) + elif key == "atom_types": + np.testing.assert_array_equal(data[key], self.data_ref[key]) + else: + np.testing.assert_array_almost_equal( + data[key], self.data_ref[key], decimal=5 + ) + + def test_n2p2_to_labeled_system(self): + output_file = "n2p2/output.data" + data = dpdata.LabeledSystem.from_dict({"data": self.data_ref}) + data.to_n2p2(output_file) + ref_file = "n2p2/input.data" + with open(ref_file) as file1, open(output_file) as file2: + file1_lines = file1.readlines() + file2_lines = file2.readlines() + + file1_lines = [line.strip("\n") for line in file1_lines] + file2_lines = [line.strip("\n") for line in file2_lines] + + self.assertListEqual(file1_lines, file2_lines) + + def tearDown(self): + if os.path.isfile("n2p2/output.data"): + os.remove("n2p2/output.data") diff --git a/tests/test_openmx.py b/tests/test_openmx.py new file mode 100644 index 000000000..2122e8f47 --- /dev/null +++ b/tests/test_openmx.py @@ -0,0 +1,64 @@ +from __future__ import annotations + +import unittest + +import numpy as np +from context import dpdata + + +class TestOPENMXTRAJProps: + def test_atom_names(self): + self.assertEqual(self.system.data["atom_names"], ["C", "H"]) + + def test_atom_numbs(self): + self.assertEqual(self.system.data["atom_numbs"], [1, 4]) + + def test_atom_types(self): + for ii in range(0, 1): + self.assertEqual(self.system.data["atom_types"][ii], 0) + for ii in range(1, 5): + self.assertEqual(self.system.data["atom_types"][ii], 1) + + def test_cell(self): + ref = 10.0 * np.eye(3) + self.assertEqual(self.system.get_nframes(), 200) + for ff in range(self.system.get_nframes()): + for ii in range(3): + for jj in range(3): + self.assertEqual(self.system["cells"][ff][ii][jj], ref[ii][jj]) + + def test_coord(self): + with open("openmx/Methane.md") as md_file: + lines = md_file.readlines() + lines = lines[-5:] + coords = [] + for line in lines: + parts = line.split() + for_line = [float(parts[1]), float(parts[2]), float(parts[3])] + coords.append(for_line) + coords = np.array(coords) + celll = 10.0 + ## Applying PBC ## + for ii in range(5): + for jj in range(3): + if coords[ii][jj] < 0: + coords[ii][jj] += celll + elif coords[ii][jj] >= celll: + coords[ii][jj] -= celll + self.assertAlmostEqual( + self.system["coords"][-1][ii][jj], coords[ii][jj] + ) + + +class TestOPENMXTraj(unittest.TestCase, TestOPENMXTRAJProps): + def setUp(self): + self.system = dpdata.System("openmx/Methane", fmt="openmx/md") + + +class TestOPENMXLabeledTraj(unittest.TestCase, TestOPENMXTRAJProps): + def setUp(self): + self.system = dpdata.LabeledSystem("openmx/Methane", fmt="openmx/md") + + +if __name__ == "__main__": + unittest.main() diff --git a/tests/test_openmx_check_convergence.py b/tests/test_openmx_check_convergence.py new file mode 100644 index 000000000..b19ad6e8d --- /dev/null +++ b/tests/test_openmx_check_convergence.py @@ -0,0 +1,64 @@ +from __future__ import annotations + +import unittest + +import numpy as np +from context import dpdata + + +class TestOPENMXTRAJProps: + def test_atom_names(self): + self.assertEqual(self.system.data["atom_names"], ["C", "H"]) + + def test_atom_numbs(self): + self.assertEqual(self.system.data["atom_numbs"], [1, 4]) + + def test_atom_types(self): + for ii in range(0, 1): + self.assertEqual(self.system.data["atom_types"][ii], 0) + for ii in range(1, 5): + self.assertEqual(self.system.data["atom_types"][ii], 1) + + def test_cell(self): + ref = 10.0 * np.eye(3) + self.assertEqual(self.system.get_nframes(), 5) + for ff in range(self.system.get_nframes()): + for ii in range(3): + for jj in range(3): + self.assertEqual(self.system["cells"][ff][ii][jj], ref[ii][jj]) + + def test_coord(self): + with open("openmx/Methane2.md") as md_file: + lines = md_file.readlines() + lines = lines[-5:] + coords = [] + for line in lines: + parts = line.split() + for_line = [float(parts[1]), float(parts[2]), float(parts[3])] + coords.append(for_line) + coords = np.array(coords) + celll = 10.0 + ## Applying PBC ## + for ii in range(5): + for jj in range(3): + if coords[ii][jj] < 0: + coords[ii][jj] += celll + elif coords[ii][jj] >= celll: + coords[ii][jj] -= celll + self.assertAlmostEqual( + self.system["coords"][-1][ii][jj], coords[ii][jj] + ) + + +class TestOPENMXTraj(unittest.TestCase, TestOPENMXTRAJProps): + def setUp(self): + self.system = dpdata.System("openmx/Methane2", fmt="openmx/md") + + +class TestOPENMXLabeledTraj(unittest.TestCase, TestOPENMXTRAJProps): + def setUp(self): + self.system = dpdata.LabeledSystem("openmx/Methane2", fmt="openmx/md") + + +if __name__ == "__main__": + unittest.main() diff --git a/tests/test_orca_spout.py b/tests/test_orca_spout.py new file mode 100644 index 000000000..7e8cb7179 --- /dev/null +++ b/tests/test_orca_spout.py @@ -0,0 +1,92 @@ +from __future__ import annotations + +import unittest + +import numpy as np +from comp_sys import CompLabeledSys, IsNoPBC +from context import dpdata + + +class TestOrcaSP(unittest.TestCase, CompLabeledSys, IsNoPBC): + def setUp(self): + energy_convert = dpdata.unit.EnergyConversion("hartree", "eV").value() + force_convert = dpdata.unit.ForceConversion( + "hartree/bohr", "eV/angstrom" + ).value() + + self.system_1 = dpdata.LabeledSystem("orca/orca.spout", fmt="orca/spout") + + self.system_2 = dpdata.LabeledSystem( + data={ + "atom_types": np.array( + [0, 0, 0, 0, 0, 0, 1, 1, 1, 0, 0, 1, 1, 2, 1, 1, 1, 1, 3, 1, 3, 1] + ), + "atom_names": ["C", "H", "N", "O"], + "atom_numbs": [8, 11, 1, 2], + "coords": np.array( + [ + [ + [-1.74744e00, 2.17247e00, 3.84400e-02], + [-3.05879e00, 1.67227e00, 3.01100e-02], + [-3.27420e00, 2.83660e-01, -7.86000e-03], + [-2.17997e00, -5.85250e-01, -3.67900e-02], + [-6.42570e-01, 1.30482e00, 1.03900e-02], + [-8.75230e-01, -8.54100e-02, -2.75900e-02], + [-1.58753e00, 3.24402e00, 6.79500e-02], + [-6.23100e-02, -7.96870e-01, -5.06600e-02], + [-2.34094e00, -1.65578e00, -6.62400e-02], + [7.43270e-01, 1.92237e00, 2.35500e-02], + [1.91059e00, 9.25720e-01, 4.06000e-03], + [8.36210e-01, 2.54508e00, 9.40240e-01], + [8.33280e-01, 2.58745e00, -8.63170e-01], + [3.18351e00, 1.63882e00, 3.70200e-02], + [1.86317e00, 2.99040e-01, -9.14520e-01], + [1.84793e00, 2.69100e-01, 8.99400e-01], + [3.28398e00, 2.20442e00, -8.37230e-01], + [3.95753e00, 9.35910e-01, 5.24200e-02], + [-4.10991e00, 2.51820e00, 5.88000e-02], + [-3.99914e00, 3.47933e00, 8.64100e-02], + [-4.52084e00, -2.33960e-01, -1.68400e-02], + [-5.31660e00, 3.15930e-01, 2.60000e-03], + ] + ] + ), + "energies": np.array([-513.113388868587]) * energy_convert, + "forces": np.array( + [ + [ + [-5.7786180e-03, -2.4701072e-02, -6.2814900e-04], + [3.2387534e-02, 2.0888587e-02, 4.9131600e-04], + [-1.3022767e-02, 1.3820567e-02, 4.5543300e-04], + [-4.4279100e-04, 1.4037682e-02, 4.7424800e-04], + [-6.3908530e-03, -8.4241470e-03, -1.2989690e-03], + [-8.9298450e-03, 1.6404774e-02, 5.9260500e-04], + [-1.0737810e-03, -1.5698400e-04, 4.1875000e-05], + [4.6807600e-04, 2.2149790e-03, -4.0880000e-06], + [-3.9808540e-03, 2.3696040e-03, 1.0808900e-04], + [5.0405390e-03, 1.0389430e-03, 2.3300390e-03], + [3.1264600e-03, 2.7682000e-04, -3.8873520e-03], + [1.8491730e-03, -4.7411320e-03, -1.3538358e-02], + [3.7527600e-04, -4.2966570e-03, 1.1656289e-02], + [2.0499798e-02, -7.3734830e-03, -2.0336553e-02], + [-6.7151250e-03, 1.3060670e-03, 1.2263601e-02], + [1.6883400e-03, 6.5851660e-03, -1.2895903e-02], + [5.3261000e-04, -2.0068781e-02, 2.8391439e-02], + [-2.2997109e-02, 2.6866202e-02, -3.1128700e-03], + [-2.7960063e-02, 6.0005960e-03, 2.3320500e-04], + [1.5089874e-02, -3.2118582e-02, -9.5217200e-04], + [-1.9753810e-02, -1.1993684e-02, -2.8813700e-04], + [3.5987936e-02, 2.0645360e-03, -9.5588000e-05], + ] + ] + ) + * force_convert, + "cells": np.zeros((1, 3, 3)), + "orig": np.zeros(3), + "nopbc": True, + } + ) + self.places = 6 + self.e_places = 9 + self.f_places = 9 + self.v_places = 6 diff --git a/tests/test_periodic_table.py b/tests/test_periodic_table.py index 2548a5163..3cf36b99b 100644 --- a/tests/test_periodic_table.py +++ b/tests/test_periodic_table.py @@ -1,27 +1,33 @@ +from __future__ import annotations + import unittest + from context import dpdata -data={"name": "Hydrogen", - "atomic_no": 1, - "X": 2.2, - "atomic_mass": 1.00794, - "radius": 0.25, - "calculated_radius": 0.53 - } +data = { + "name": "Hydrogen", + "atomic_no": 1, + "X": 2.2, + "atomic_mass": 1.00794, + "radius": 0.25, + "calculated_radius": 0.53, +} + class TestPeriodicTable(unittest.TestCase): - def setUp (self) : + def setUp(self): self.H = dpdata.periodic_table.Element("H") def test_H(self): - H=self.H - self.assertEqual(H.name,data['name']) - self.assertEqual(H.Z,data['atomic_no']) - self.assertEqual(H.X,data['X']) - self.assertEqual(H.mass,data['atomic_mass']) - self.assertEqual(H.radius,data['radius']) - self.assertEqual(H.calculated_radius,data['calculated_radius']) - self.assertEqual(H.X,dpdata.periodic_table.Element.from_Z(1).X) - -if __name__ == '__main__': + H = self.H + self.assertEqual(H.name, data["name"]) + self.assertEqual(H.Z, data["atomic_no"]) + self.assertEqual(H.X, data["X"]) + self.assertEqual(H.mass, data["atomic_mass"]) + self.assertEqual(H.radius, data["radius"]) + self.assertEqual(H.calculated_radius, data["calculated_radius"]) + self.assertEqual(H.X, dpdata.periodic_table.Element.from_Z(1).X) + + +if __name__ == "__main__": unittest.main() diff --git a/tests/test_perturb.py b/tests/test_perturb.py index fe63882f0..5c2f4a7b1 100644 --- a/tests/test_perturb.py +++ b/tests/test_perturb.py @@ -1,137 +1,213 @@ -import os -import numpy as np +from __future__ import annotations + import unittest -from context import dpdata +from unittest.mock import patch + +import numpy as np from comp_sys import CompSys, IsPBC +from context import dpdata -from unittest.mock import Mock -from unittest.mock import patch, MagicMock -class NormalGenerator(object): +class NormalGenerator: def __init__(self): self.randn_generator = self.get_randn_generator() self.rand_generator = self.get_rand_generator() - def randn(self,number): + self.choice_generator = self.get_choice_generator() + + def randn(self, number): return next(self.randn_generator) - def rand(self,number): + + def rand(self, number): return next(self.rand_generator) + + def choice(self, total_natoms, pert_natoms, replace): + return next(self.choice_generator)[:pert_natoms] + @staticmethod def get_randn_generator(): - data = np.asarray([ - [ 0.71878148, -2.20667426, 1.49373955], - [-0.42728113, 1.43836059, -1.17553854], - [-1.70793073, -0.39588759, -0.40880927], - [ 0.17078291, -0.34856352, 1.04307936], - [-0.99103413, -0.1886479, 0.13813131], - [ 0.5839343, 1.04612646, -0.62631026], - [ 0.9752889, 1.85932517, -0.47875828], - [-0.23977172, -0.38373444, -0.04375488]]) + data = np.asarray( + [ + [0.71878148, -2.20667426, 1.49373955], + [-0.42728113, 1.43836059, -1.17553854], + [-1.70793073, -0.39588759, -0.40880927], + [0.17078291, -0.34856352, 1.04307936], + [-0.99103413, -0.1886479, 0.13813131], + [0.5839343, 1.04612646, -0.62631026], + [0.9752889, 1.85932517, -0.47875828], + [-0.23977172, -0.38373444, -0.04375488], + ] + ) count = 0 while True: yield data[count] - count +=1 - - @staticmethod + count += 1 + + @staticmethod def get_rand_generator(): - yield np.asarray([0.23182233, 0.87106847, 0.68728511, 0.94180274, 0.92860453, 0.69191187]) + yield np.asarray( + [0.23182233, 0.87106847, 0.68728511, 0.94180274, 0.92860453, 0.69191187] + ) + + @staticmethod + def get_choice_generator(): + yield np.asarray([5, 3, 7, 6, 2, 1, 4, 0]) + -class UniformGenerator(object): +class UniformGenerator: def __init__(self): self.randn_generator = self.get_randn_generator() self.rand_generator = self.get_rand_generator() - def randn(self,number): + self.choice_generator = self.get_choice_generator() + + def randn(self, number): return next(self.randn_generator) - def rand(self,number): + + def rand(self, number): return next(self.rand_generator) + def choice(self, total_natoms, pert_natoms, replace): + return next(self.choice_generator) + @staticmethod def get_randn_generator(): - data = [[-0.19313281, 0.80194715, 0.14050915], - [-1.47859926, 0.12921667, -0.17632456], - [-0.60836805, -0.7700423, -0.8386948 ], - [-0.03236753, 0.36690245, 0.5041072 ], - [-1.59366933, 0.37069227, 0.89608291], - [ 0.18165617, 0.53875315, -0.42233955], - [ 0.74052496, 1.26627555, -1.12094823], - [-0.89610092, -1.44247021, -1.3502529 ]] - yield np.asarray([0.0001,0.0001,0.0001]) # test for not using small vector + data = [ + [-0.19313281, 0.80194715, 0.14050915], + [-1.47859926, 0.12921667, -0.17632456], + [-0.60836805, -0.7700423, -0.8386948], + [-0.03236753, 0.36690245, 0.5041072], + [-1.59366933, 0.37069227, 0.89608291], + [0.18165617, 0.53875315, -0.42233955], + [0.74052496, 1.26627555, -1.12094823], + [-0.89610092, -1.44247021, -1.3502529], + ] + yield np.asarray([0.0001, 0.0001, 0.0001]) # test for not using small vector count = 0 while True: yield data[count] - count +=1 + count += 1 - @staticmethod + @staticmethod def get_rand_generator(): - data = np.asarray([[0.71263084], [0.61339295], - [0.22948181], [0.36087632], - [0.17582222], [0.97926742], - [0.84706761], [0.44495513]]) - - yield np.asarray([0.34453551, 0.0618966, 0.9327273, 0.43013654, 0.88624993, 0.48827425]) - count =0 + data = np.asarray( + [ + [0.71263084], + [0.61339295], + [0.22948181], + [0.36087632], + [0.17582222], + [0.97926742], + [0.84706761], + [0.44495513], + ] + ) + + yield np.asarray( + [0.34453551, 0.0618966, 0.9327273, 0.43013654, 0.88624993, 0.48827425] + ) + count = 0 while True: yield np.asarray(data[count]) - count+=1 + count += 1 + + @staticmethod + def get_choice_generator(): + yield np.asarray([5, 3, 7, 6, 2, 1, 4, 0]) -class ConstGenerator(object): + +class ConstGenerator: def __init__(self): self.randn_generator = self.get_randn_generator() self.rand_generator = self.get_rand_generator() - def randn(self,number): + self.choice_generator = self.get_choice_generator() + + def randn(self, number): return next(self.randn_generator) - def rand(self,number): + + def rand(self, number): return next(self.rand_generator) + def choice(self, total_natoms, pert_natoms, replace): + return next(self.choice_generator) + @staticmethod def get_randn_generator(): - data = np.asarray([[ 0.95410606, -1.62338002, -2.05359934], - [ 0.69213769, -1.26008667, 0.77970721], - [-1.77926476, -0.39227219, 2.31677298], - [ 0.08785233, -0.03966649, -0.45325656], - [-0.53860887, 0.42536802, -0.46167309], - [-0.26865791, -0.19901684, -2.51444768], - [-0.31627314, 0.22076982, -0.36032225], - [0.66731887, 1.2505806, 1.46112938]]) - yield np.asarray([0.0001,0.0001,0.0001]) # test for not using small vector + data = np.asarray( + [ + [0.95410606, -1.62338002, -2.05359934], + [0.69213769, -1.26008667, 0.77970721], + [-1.77926476, -0.39227219, 2.31677298], + [0.08785233, -0.03966649, -0.45325656], + [-0.53860887, 0.42536802, -0.46167309], + [-0.26865791, -0.19901684, -2.51444768], + [-0.31627314, 0.22076982, -0.36032225], + [0.66731887, 1.2505806, 1.46112938], + ] + ) + yield np.asarray([0.0001, 0.0001, 0.0001]) # test for not using small vector count = 0 while True: yield data[count] - count +=1 + count += 1 + + @staticmethod + def get_rand_generator(): + yield np.asarray( + [0.01525907, 0.68387374, 0.39768541, 0.55596047, 0.26557088, 0.60883073] + ) + + @staticmethod + def get_choice_generator(): + yield np.asarray([5, 3, 7, 6, 2, 1, 4, 0]) - @staticmethod - def get_rand_generator(): - yield np.asarray([0.01525907, 0.68387374, 0.39768541, 0.55596047, 0.26557088, 0.60883073]) # %% class TestPerturbNormal(unittest.TestCase, CompSys, IsPBC): - @patch('numpy.random') - def setUp (self, random_mock): + @patch("numpy.random") + def setUp(self, random_mock): random_mock.rand = NormalGenerator().rand random_mock.randn = NormalGenerator().randn - system_1_origin = dpdata.System('poscars/POSCAR.SiC',fmt='vasp/poscar') - self.system_1 = system_1_origin.perturb(1,0.05,0.6,'normal') - self.system_2 = dpdata.System('poscars/POSCAR.SiC.normal',fmt='vasp/poscar') + random_mock.choice = NormalGenerator().choice + system_1_origin = dpdata.System("poscars/POSCAR.SiC", fmt="vasp/poscar") + self.system_1 = system_1_origin.perturb(1, 0.05, 0.6, "normal") + self.system_2 = dpdata.System("poscars/POSCAR.SiC.normal", fmt="vasp/poscar") self.places = 6 + class TestPerturbUniform(unittest.TestCase, CompSys, IsPBC): - @patch('numpy.random') - def setUp (self, random_mock) : + @patch("numpy.random") + def setUp(self, random_mock): random_mock.rand = UniformGenerator().rand random_mock.randn = UniformGenerator().randn - system_1_origin = dpdata.System('poscars/POSCAR.SiC',fmt='vasp/poscar') - self.system_1 = system_1_origin.perturb(1,0.05,0.6,'uniform') - self.system_2 = dpdata.System('poscars/POSCAR.SiC.uniform',fmt='vasp/poscar') + random_mock.choice = UniformGenerator().choice + system_1_origin = dpdata.System("poscars/POSCAR.SiC", fmt="vasp/poscar") + self.system_1 = system_1_origin.perturb(1, 0.05, 0.6, "uniform") + self.system_2 = dpdata.System("poscars/POSCAR.SiC.uniform", fmt="vasp/poscar") self.places = 6 + class TestPerturbConst(unittest.TestCase, CompSys, IsPBC): - @patch('numpy.random') - def setUp (self, random_mock) : + @patch("numpy.random") + def setUp(self, random_mock): random_mock.rand = ConstGenerator().rand random_mock.randn = ConstGenerator().randn - system_1_origin = dpdata.System('poscars/POSCAR.SiC',fmt='vasp/poscar') - self.system_1 = system_1_origin.perturb(1,0.05,0.6,'const') - self.system_2 = dpdata.System('poscars/POSCAR.SiC.const',fmt='vasp/poscar') + random_mock.choice = ConstGenerator().choice + system_1_origin = dpdata.System("poscars/POSCAR.SiC", fmt="vasp/poscar") + self.system_1 = system_1_origin.perturb(1, 0.05, 0.6, "const") + self.system_2 = dpdata.System("poscars/POSCAR.SiC.const", fmt="vasp/poscar") + self.places = 6 + + +class TestPerturbPartAtoms(unittest.TestCase, CompSys, IsPBC): + @patch("numpy.random") + def setUp(self, random_mock): + random_mock.rand = NormalGenerator().rand + random_mock.randn = NormalGenerator().randn + random_mock.choice = NormalGenerator().choice + system_1_origin = dpdata.System("poscars/POSCAR.SiC", fmt="vasp/poscar") + self.system_1 = system_1_origin.perturb(1, 0.05, 0.6, "normal", 0.25) + self.system_2 = dpdata.System("poscars/POSCAR.SiC.partpert", fmt="vasp/poscar") self.places = 6 -if __name__ == '__main__': - unittest.main() \ No newline at end of file + +if __name__ == "__main__": + unittest.main() diff --git a/tests/test_pick_atom_idx.py b/tests/test_pick_atom_idx.py new file mode 100644 index 000000000..ef3368f35 --- /dev/null +++ b/tests/test_pick_atom_idx.py @@ -0,0 +1,51 @@ +from __future__ import annotations + +import unittest + +from comp_sys import CompSys, IsNoPBC +from context import dpdata + +try: + exist_module = True +except Exception: + exist_module = False + + +class TestPickAtomIdx(unittest.TestCase, CompSys, IsNoPBC): + def setUp(self): + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 6 + self.system_1 = dpdata.LabeledSystem( + "gaussian/methane_reordered.gaussianlog", fmt="gaussian/log" + ).pick_atom_idx(slice(4)) + self.system_2 = dpdata.LabeledSystem( + "gaussian/methane_sub.gaussianlog", fmt="gaussian/log" + ) + + +@unittest.skipIf(not exist_module, "skip") +class TestPickByAmberMask(unittest.TestCase, CompSys, IsNoPBC): + def setUp(self): + parmfile = "amber/corr/qmmm.parm7" + ep = r"@%EP" + target = ":1" + cutoff = 6.0 + interactwith = f"({target})<:{cutoff:f}&!{ep}" + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 6 + self.system_1 = dpdata.LabeledSystem( + "amber/corr/dp_corr", fmt="deepmd/npy" + ).pick_by_amber_mask(parmfile, interactwith, pass_coords=True, nopbc=True)[ + "C6EP0H11HW192O6OW96P1" + ] + self.system_2 = dpdata.LabeledSystem( + "amber/corr/dp_amber_mask/C6EP0H11HW192O6OW96P1", fmt="deepmd/npy" + ) + + +if __name__ == "__main__": + unittest.main() diff --git a/tests/test_predict.py b/tests/test_predict.py new file mode 100644 index 000000000..9721323ec --- /dev/null +++ b/tests/test_predict.py @@ -0,0 +1,135 @@ +from __future__ import annotations + +import unittest + +import numpy as np +from comp_sys import CompLabeledSys, IsPBC +from context import dpdata + +try: + import ase # noqa: F401 +except ModuleNotFoundError: + skip_ase = True +else: + skip_ase = False + + +@dpdata.driver.Driver.register("zero") +class ZeroDriver(dpdata.driver.Driver): + def label(self, data): + nframes = data["coords"].shape[0] + natoms = data["coords"].shape[1] + data["energies"] = np.zeros((nframes,)) + data["forces"] = np.zeros((nframes, natoms, 3)) + data["virials"] = np.zeros((nframes, 3, 3)) + return data + + +@dpdata.driver.Driver.register("one") +class OneDriver(dpdata.driver.Driver): + def label(self, data): + nframes = data["coords"].shape[0] + natoms = data["coords"].shape[1] + data["energies"] = np.ones((nframes,)) + data["forces"] = np.ones((nframes, natoms, 3)) + data["virials"] = np.ones((nframes, 3, 3)) + return data + + +class TestPredict(unittest.TestCase, CompLabeledSys): + def setUp(self): + ori_sys = dpdata.LabeledSystem( + "poscars/deepmd.h2o.md", fmt="deepmd/raw", type_map=["O", "H"] + ) + self.system_1 = ori_sys.predict(driver="zero") + self.system_2 = dpdata.LabeledSystem( + "poscars/deepmd.h2o.md", fmt="deepmd/raw", type_map=["O", "H"] + ) + for pp in ("energies", "forces", "virials"): + self.system_2.data[pp][:] = 0.0 + + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 6 + + +class TestHybridDriver(unittest.TestCase, CompLabeledSys): + """Test HybridDriver.""" + + def setUp(self): + ori_sys = dpdata.LabeledSystem( + "poscars/deepmd.h2o.md", fmt="deepmd/raw", type_map=["O", "H"] + ) + self.system_1 = ori_sys.predict( + [ + {"type": "one"}, + {"type": "one"}, + {"type": "one"}, + {"type": "zero"}, + ], + driver="hybrid", + ) + # sum is 3 + self.system_2 = dpdata.LabeledSystem( + "poscars/deepmd.h2o.md", fmt="deepmd/raw", type_map=["O", "H"] + ) + for pp in ("energies", "forces", "virials"): + self.system_2.data[pp][:] = 3.0 + + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 6 + + +@unittest.skipIf(skip_ase, "skip ase related test. install ase to fix") +class TestASEDriver(unittest.TestCase, CompLabeledSys, IsPBC): + def setUp(self): + ori_sys = dpdata.LabeledSystem( + "poscars/deepmd.h2o.md", fmt="deepmd/raw", type_map=["O", "H"] + ) + one_driver = OneDriver() + self.system_1 = ori_sys.predict(driver=one_driver) + self.system_2 = ori_sys.predict(one_driver.ase_calculator, driver="ase") + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 4 + + +@unittest.skipIf(skip_ase, "skip ase related test. install ase to fix") +class TestMinimize(unittest.TestCase, CompLabeledSys, IsPBC): + def setUp(self): + ori_sys = dpdata.LabeledSystem( + "poscars/deepmd.h2o.md", fmt="deepmd/raw", type_map=["O", "H"] + ) + zero_driver = ZeroDriver() + self.system_1 = ori_sys.predict(driver=zero_driver) + self.system_2 = ori_sys.minimize( + driver=zero_driver, minimizer="ase", max_steps=100 + ) + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 4 + + +@unittest.skipIf(skip_ase, "skip ase related test. install ase to fix") +class TestMinimizeMultiSystems(unittest.TestCase, CompLabeledSys, IsPBC): + def setUp(self): + ori_sys = dpdata.LabeledSystem( + "poscars/deepmd.h2o.md", fmt="deepmd/raw", type_map=["O", "H"] + ) + multi_sys = dpdata.MultiSystems(ori_sys) + zero_driver = ZeroDriver() + self.system_1 = list(multi_sys.predict(driver=zero_driver).systems.values())[0] + self.system_2 = list( + multi_sys.minimize( + driver=zero_driver, minimizer="ase", max_steps=100 + ).systems.values() + )[0] + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 4 diff --git a/tests/test_psi4.py b/tests/test_psi4.py new file mode 100644 index 000000000..5454fb5aa --- /dev/null +++ b/tests/test_psi4.py @@ -0,0 +1,97 @@ +from __future__ import annotations + +import tempfile +import textwrap +import unittest + +import numpy as np +from comp_sys import CompLabeledSys, IsNoPBC +from context import dpdata + + +class TestPsi4Output(unittest.TestCase, CompLabeledSys, IsNoPBC): + def setUp(self): + length_convert = dpdata.unit.LengthConversion("bohr", "angstrom").value() + energy_convert = dpdata.unit.EnergyConversion("hartree", "eV").value() + force_convert = dpdata.unit.ForceConversion( + "hartree/bohr", "eV/angstrom" + ).value() + + self.system_1 = dpdata.LabeledSystem("psi4/psi4.out", fmt="psi4/out") + + self.system_2 = dpdata.LabeledSystem( + data={ + "atom_types": np.array([0, 0, 1, 1, 1, 1, 1, 1]), + "atom_names": ["C", "H"], + "atom_numbs": [2, 6], + "coords": np.array( + [ + [ + [1.309059187335, -0.530960676560, 0.283395850372], + [-1.305263812665, 0.530120323440, -0.297504149628], + [2.346254187335, -1.337363676560, -1.334794149628], + [0.931624187335, -2.053154676560, 1.656377850372], + [2.513533187335, 0.904343323440, 1.196493850372], + [-2.757838812665, -0.942676676560, -0.553430149628], + [-1.178330812665, 1.650444323440, -2.050622149628], + [-1.900432812665, 1.788413323440, 1.253959850372], + ] + ] + ) + * length_convert, + "energies": np.array([-79.8685493165660603]) * energy_convert, + "forces": -np.array( + [ + [ + [0.00189577378438, 0.01178186689846, -0.01517052269765], + [-0.00054675643432, -0.01239517767892, 0.01285520444405], + [0.00862382497882, -0.00438603405641, -0.00576291289370], + [-0.01373063001962, -0.00368703316336, 0.00313307980576], + [0.00439957658795, 0.00725213801722, 0.00516826201141], + [-0.00831692511314, -0.00614283210761, -0.00048696830158], + [0.00755493258543, 0.00167237971637, -0.00777559049988], + [0.00011879620295, 0.00590450771644, 0.00804206420271], + ] + ] + ) + * force_convert, + "cells": np.zeros((1, 3, 3)), + "orig": np.zeros(3), + "nopbc": True, + } + ) + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 6 + + +class TestPsi4Input(unittest.TestCase): + def test_psi4_input(self): + system = dpdata.LabeledSystem("psi4/psi4.out", fmt="psi4/out") + with tempfile.NamedTemporaryFile("r") as f: + system.to_psi4_inp(f.name, method="WB97M-D3BJ", basis="def2-TZVPPD") + content = f.read() + self.assertEqual( + content, + textwrap.dedent( + """\ + molecule { + C 0.692724290 -0.280972290 0.149966626 + C -0.690715864 0.280527594 -0.157432416 + H 1.241584247 -0.707702380 -0.706342645 + H 0.492994289 -1.086482665 0.876517411 + H 1.330104482 0.478557878 0.633157279 + H -1.459385451 -0.498843014 -0.292862623 + H -0.623545813 0.873377524 -1.085142510 + H -1.005665735 0.946387574 0.663566976 + 0 1 + } + set basis def2-TZVPPD + set gradient_write on + G, wfn = gradient("WB97M-D3BJ", return_wfn=True) + wfn.energy() + wfn.gradient().print_out() + """ + ), + ) diff --git a/tests/test_pwmat_config_dump.py b/tests/test_pwmat_config_dump.py index ec77ac6ea..e4d5a5a8e 100644 --- a/tests/test_pwmat_config_dump.py +++ b/tests/test_pwmat_config_dump.py @@ -1,48 +1,62 @@ +from __future__ import annotations + import os -import numpy as np import unittest + +from pwmat.config_ref_oh import Testconfigoh + import dpdata -from pwmat.config_ref_oh import Testconfigoh + def myfilecmp(test, f0, f1): - with open(f0) as fp0 : + with open(f0) as fp0: with open(f1) as fp1: test.assertTrue(fp0.read() == fp1.read()) + class TestatomconfigDump(unittest.TestCase, Testconfigoh): - def setUp(self): tmp_system = dpdata.System() - tmp_system.from_lammps_lmp(os.path.join('pwmat', 'conf.lmp'), type_map = ['O', 'H']) - tmp_system.to_pwmat_atomconfig('tmp.atom.config') + tmp_system.from_lammps_lmp( + os.path.join("pwmat", "conf.lmp"), type_map=["O", "H"] + ) + tmp_system.to_pwmat_atomconfig("tmp.atom.config") self.system = dpdata.System() - self.system.from_pwmat_atomconfig('tmp.atom.config') + self.system.from_pwmat_atomconfig("tmp.atom.config") + class TestatomconfigDump1(unittest.TestCase, Testconfigoh): - - def setUp(self): + def setUp(self): tmp_system = dpdata.System() - tmp_system.from_pwmat_atomconfig(os.path.join('pwmat', 'atom.config.oh')) + tmp_system.from_pwmat_atomconfig(os.path.join("pwmat", "atom.config.oh")) # tmp_system.from_lammps_lmp(os.path.join('poscars', 'conf.lmp'), type_map = ['O', 'H']) - tmp_system.to_pwmat_atomconfig('tmp.atom.config') + tmp_system.to_pwmat_atomconfig("tmp.atom.config") self.system = dpdata.System() - self.system.from_pwmat_atomconfig('tmp.atom.config') + self.system.from_pwmat_atomconfig("tmp.atom.config") + -class TestatomconfigSkipZeroAtomNumb(unittest.TestCase) : +class TestatomconfigSkipZeroAtomNumb(unittest.TestCase): def tearDown(self): - if os.path.isfile('atom.config.tmp.1'): - os.remove('atom.config.tmp.1') - if os.path.isfile('atom.config.tmp.2'): - os.remove('atom.config.tmp.2') + if os.path.isfile("atom.config.tmp.1"): + os.remove("atom.config.tmp.1") + if os.path.isfile("atom.config.tmp.2"): + os.remove("atom.config.tmp.2") def test_dump_pwmat_type_map(self): - system0 = dpdata.System(os.path.join('pwmat', 'atom.config.oh'), fmt = 'pwmat/atom.config', type_map = ['H', 'O']) - system0.to_pwmat_atomconfig('atom.config.tmp.1') - system1 = dpdata.System(os.path.join('pwmat', 'atom.config.oh'), fmt = 'pwmat/atom.config', type_map = ['C', 'H', 'A', 'O', 'B']) - system1.to_pwmat_atomconfig('atom.config.tmp.2') - myfilecmp(self, 'atom.config.tmp.1', 'atom.config.tmp.2') + system0 = dpdata.System( + os.path.join("pwmat", "atom.config.oh"), + fmt="pwmat/atom.config", + type_map=["H", "O"], + ) + system0.to_pwmat_atomconfig("atom.config.tmp.1") + system1 = dpdata.System( + os.path.join("pwmat", "atom.config.oh"), + fmt="pwmat/atom.config", + type_map=["C", "H", "A", "O", "B"], + ) + system1.to_pwmat_atomconfig("atom.config.tmp.2") + myfilecmp(self, "atom.config.tmp.1", "atom.config.tmp.2") -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() - diff --git a/tests/test_pwmat_config_to_system.py b/tests/test_pwmat_config_to_system.py index 65772a704..59fd73399 100644 --- a/tests/test_pwmat_config_to_system.py +++ b/tests/test_pwmat_config_to_system.py @@ -1,21 +1,31 @@ +from __future__ import annotations + import os -import numpy as np import unittest -import dpdata + +import numpy as np from pwmat.config_ref_ch4 import Testconfigch4 +import dpdata + + class Testconfig(unittest.TestCase, Testconfigch4): - - def setUp(self): + def setUp(self): self.system = dpdata.System() - self.system.from_pwmat_atomconfig(os.path.join('pwmat', 'atom.config')) + self.system.from_pwmat_atomconfig(os.path.join("pwmat", "atom.config")) + + class TestpwmatconfigTypeMap(unittest.TestCase): def setUp(self): - sys0 = dpdata.System('pwmat/atom.config', fmt = 'atom.config') - sys0.data['atom_names'] = ['A', 'H', 'B', 'C', 'D'] - sys0.data['atom_numbs'] = [ 0, 1, 0, 1, 0] - sys0.data['atom_types'] = np.array([ 0, 0, 0, 1], dtype = int) - sys1 = dpdata.System('pwmat/atom.config', fmt = 'pwmat/atom.config', type_map = ['A', 'H', 'B', 'C', 'D']) + sys0 = dpdata.System("pwmat/atom.config", fmt="atom.config") + sys0.data["atom_names"] = ["A", "H", "B", "C", "D"] + sys0.data["atom_numbs"] = [0, 1, 0, 1, 0] + sys0.data["atom_types"] = np.array([0, 0, 0, 1], dtype=int) + sys1 = dpdata.System( + "pwmat/atom.config", + fmt="pwmat/atom.config", + type_map=["A", "H", "B", "C", "D"], + ) self.system_1 = sys0 self.system_2 = sys1 self.places = 6 @@ -24,5 +34,5 @@ def setUp(self): self.v_places = 6 -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() diff --git a/tests/test_pwmat_mlmd.py b/tests/test_pwmat_mlmd.py index f3b89c0e4..8dcdb1efc 100644 --- a/tests/test_pwmat_mlmd.py +++ b/tests/test_pwmat_mlmd.py @@ -1,55 +1,65 @@ +from __future__ import annotations + import os -import numpy as np import unittest + +import numpy as np + import dpdata class TestSingleStep(unittest.TestCase): - def setUp(self): - self.LabeledSystem1 = dpdata.LabeledSystem(os.path.join('pwmat', 'OUT.MLMD'),\ - fmt='movement' ) + self.LabeledSystem1 = dpdata.LabeledSystem( + os.path.join("pwmat", "OUT.MLMD"), fmt="movement" + ) - def test_mlmd(self) : - - self.assertEqual(self.LabeledSystem1['energies'], -0.2197270691E+03) + def test_mlmd(self): + self.assertEqual(self.LabeledSystem1["energies"], -0.2197270691e03) self.assertEqual(self.LabeledSystem1.get_nframes(), 1) self.assertEqual(self.LabeledSystem1.get_natoms(), 5) - self.assertEqual(self.LabeledSystem1.data['atom_names'], ['H', 'C']) - self.assertEqual(self.LabeledSystem1.data['atom_numbs'], [4, 1]) - def test_cell(self) : - fp = open('pwmat/mlmd_cell') + self.assertEqual(self.LabeledSystem1.data["atom_names"], ["H", "C"]) + self.assertEqual(self.LabeledSystem1.data["atom_numbs"], [4, 1]) + + def test_cell(self): + fp = open("pwmat/mlmd_cell") cell = [] - for ii in fp : + for ii in fp: cell.append([float(jj) for jj in ii.split()]) cell = np.array(cell) - for ii in range(cell.shape[0]) : - for jj in range(cell.shape[1]) : - self.assertEqual(self.LabeledSystem1.data['cells'][0][ii][jj], cell[ii][jj]) + for ii in range(cell.shape[0]): + for jj in range(cell.shape[1]): + self.assertEqual( + self.LabeledSystem1.data["cells"][0][ii][jj], cell[ii][jj] + ) fp.close() - - def test_coord(self) : - fp = open('pwmat/mlmd_coord') + + def test_coord(self): + fp = open("pwmat/mlmd_coord") coord = [] - for ii in fp : + for ii in fp: coord.append([float(jj) for jj in ii.split()]) coord = np.array(coord) - for ii in range(coord.shape[0]) : - for jj in range(coord.shape[1]) : - self.assertEqual(self.LabeledSystem1.data['coords'][0][ii][jj], coord[ii][jj]*10.0) + for ii in range(coord.shape[0]): + for jj in range(coord.shape[1]): + self.assertEqual( + self.LabeledSystem1.data["coords"][0][ii][jj], coord[ii][jj] * 10.0 + ) fp.close() - def test_force(self) : - fp = open('pwmat/mlmd_force') + + def test_force(self): + fp = open("pwmat/mlmd_force") force = [] - for ii in fp : + for ii in fp: force.append([float(jj) for jj in ii.split()]) force = np.array(force) - for ii in range(force.shape[0]) : - for jj in range(force.shape[1]) : - self.assertEqual(self.LabeledSystem1.data['forces'][0][ii][jj], force[ii][jj]) + for ii in range(force.shape[0]): + for jj in range(force.shape[1]): + self.assertEqual( + self.LabeledSystem1.data["forces"][0][ii][jj], force[ii][jj] + ) fp.close() - -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() diff --git a/tests/test_pwmat_movement.py b/tests/test_pwmat_movement.py index dab0bdb79..14e976b24 100644 --- a/tests/test_pwmat_movement.py +++ b/tests/test_pwmat_movement.py @@ -1,63 +1,132 @@ -import os -import numpy as np +from __future__ import annotations + import unittest + +import numpy as np + import dpdata + class TestpwmatSinglePointEnergy: - def test_atom_names(self) : - self.assertEqual(self.system.data['atom_names'], ['H','C']) - def test_atom_numbs(self) : - self.assertEqual(self.system.data['atom_numbs'], [4,1]) - def test_atom_types(self) : - ref_type = [0,0,0,0,1] - ref_type = np.array(ref_type) - for ii in range(ref_type.shape[0]) : - self.assertEqual(self.system.data['atom_types'][ii], ref_type[ii]) - def test_cell(self) : - fp = open('pwmat/ref_cell') + def test_atom_names(self): + self.assertEqual(self.system.data["atom_names"], ["H", "C"]) + + def test_atom_numbs(self): + self.assertEqual(self.system.data["atom_numbs"], [4, 1]) + + def test_atom_types(self): + ref_type = [0, 0, 0, 0, 1] + ref_type = np.array(ref_type) + for ii in range(ref_type.shape[0]): + self.assertEqual(self.system.data["atom_types"][ii], ref_type[ii]) + + def test_cell(self): + fp = open("pwmat/ref_cell") cell = [] - for ii in fp : + for ii in fp: cell.append([float(jj) for jj in ii.split()]) cell = np.array(cell) - for ii in range(cell.shape[0]) : - for jj in range(cell.shape[1]) : - self.assertEqual(self.system.data['cells'][0][ii][jj], cell[ii][jj]) + for ii in range(cell.shape[0]): + for jj in range(cell.shape[1]): + self.assertEqual(self.system.data["cells"][0][ii][jj], cell[ii][jj]) fp.close() - - def test_coord(self) : - fp = open('pwmat/ref_coord') + def test_coord(self): + fp = open("pwmat/ref_coord") coord = [] - for ii in fp : + for ii in fp: coord.append([float(jj) for jj in ii.split()]) coord = np.array(coord) - for ii in range(coord.shape[0]) : - for jj in range(coord.shape[1]) : - self.assertEqual(self.system.data['coords'][0][ii][jj], coord[ii][jj]*10.0) + for ii in range(coord.shape[0]): + for jj in range(coord.shape[1]): + self.assertEqual( + self.system.data["coords"][0][ii][jj], coord[ii][jj] * 10.0 + ) fp.close() - def test_force(self) : - fp = open('pwmat/ref_force') + def test_force(self): + fp = open("pwmat/ref_force") force = [] - for ii in fp : + for ii in fp: force.append([float(jj) for jj in ii.split()]) force = np.array(force) - for ii in range(force.shape[0]) : - for jj in range(force.shape[1]) : - self.assertEqual(self.system.data['forces'][0][ii][jj], force[ii][jj]) + for ii in range(force.shape[0]): + for jj in range(force.shape[1]): + self.assertEqual(self.system.data["forces"][0][ii][jj], force[ii][jj]) + fp.close() + + def test_energy(self): + ref_energy = -0.2196929065e03 + self.assertEqual(self.system.data["energies"][0], ref_energy) + + +class TestpwmatSinglePointEnergy1: + def test_atom_names(self): + self.assertEqual(self.system.data["atom_names"], ["Cu"]) + + def test_atom_numbs(self): + self.assertEqual(self.system.data["atom_numbs"], [72]) + + def test_atom_types(self): + ref_type = [0] * 72 + ref_type = np.array(ref_type) + for ii in range(ref_type.shape[0]): + self.assertEqual(self.system.data["atom_types"][ii], ref_type[ii]) + + def test_cell(self): + fp = open("pwmat/ref_cell_1") + cell = [] + for ii in fp: + cell.append([float(jj) for jj in ii.split()]) + cell = np.array(cell) + for ii in range(cell.shape[0]): + for jj in range(cell.shape[1]): + self.assertEqual(self.system.data["cells"][0][ii][jj], cell[ii][jj]) + fp.close() + + def test_coord(self): + fp = open("pwmat/ref_coord_1") + fp_cell = open("pwmat/ref_cell_1") + cell = [] + for ii in fp_cell: + cell.append([float(jj) for jj in ii.split()]) + cell = np.array(cell) + coord = [] + for ii in fp: + coord.append([float(jj) for jj in ii.split()]) + coord = np.array(coord) + coord = np.matmul(coord, cell) + for ii in range(coord.shape[0]): + for jj in range(coord.shape[1]): + self.assertEqual(self.system.data["coords"][0][ii][jj], coord[ii][jj]) + fp_cell.close() fp.close() - def test_energy(self) : - ref_energy = -0.2193369388E+03 - self.assertEqual(self.system.data['energies'][0], ref_energy) + def test_force(self): + fp = open("pwmat/ref_force_1") + force = [] + for ii in fp: + force.append([float(jj) for jj in ii.split()]) + force = np.array(force) + for ii in range(force.shape[0]): + for jj in range(force.shape[1]): + self.assertEqual(self.system.data["forces"][0][ii][jj], -force[ii][jj]) + fp.close() + def test_energy(self): + ref_energy = -0.3576828045e06 + self.assertEqual(self.system.data["energies"][0], ref_energy) class TestpwmatLabeledOutput(unittest.TestCase, TestpwmatSinglePointEnergy): + def setUp(self): + self.system = dpdata.LabeledSystem("pwmat/MOVEMENT", fmt="pwmat/MOVEMENT") + +class TestpwmatLabeledOutput1(unittest.TestCase, TestpwmatSinglePointEnergy1): def setUp(self): - self.system = dpdata.LabeledSystem('pwmat/MOVEMENT', fmt = 'pwmat/MOVEMENT') + self.system = dpdata.LabeledSystem("pwmat/MOVEMENT_1", fmt="pwmat/movement") -if __name__ == '__main__': - unittest.main() +if __name__ == "__main__": + unittest.main() diff --git a/tests/test_pymatgen_molecule.py b/tests/test_pymatgen_molecule.py new file mode 100644 index 000000000..e6a1b5ee5 --- /dev/null +++ b/tests/test_pymatgen_molecule.py @@ -0,0 +1,41 @@ +from __future__ import annotations + +import os +import unittest + +import numpy as np +from context import dpdata + +try: + import pymatgen # noqa: F401 +except ModuleNotFoundError: + skip_pymatgen = True +else: + skip_pymatgen = False + + +@unittest.skipIf(skip_pymatgen, "skip pymatgen related test. install pymatgen to fix") +class TestPOSCARCart(unittest.TestCase): + def setUp(self): + self.system = dpdata.System() + self.system.from_pymatgen_molecule(os.path.join("pymatgen_data", "FA-001.xyz")) + self.assertEqual(list(self.system["atom_types"]), [0, 1, 2, 1, 1, 2, 1, 1]) + + def test_poscar_to_molecule(self): + tmp_system = dpdata.System() + tmp_system.from_vasp_poscar(os.path.join("pymatgen_data", "mol2.vasp")) + natoms = len(tmp_system["coords"][0]) + tmpcoord = tmp_system["coords"][0] + cog = np.average(tmpcoord, axis=0) + dist = tmpcoord - np.tile(cog, [natoms, 1]) + max_dist_0 = np.max(np.linalg.norm(dist, axis=1)) + + mols = tmp_system.to("pymatgen/molecule") + cog = np.average(mols[-1].cart_coords, axis=0) + dist = mols[-1].cart_coords - np.tile(cog, [natoms, 1]) + max_dist_1 = np.max(np.linalg.norm(dist, axis=1)) + self.assertAlmostEqual(max_dist_0, max_dist_1) + + +if __name__ == "__main__": + unittest.main() diff --git a/tests/test_pymatgen_structure.py b/tests/test_pymatgen_structure.py new file mode 100644 index 000000000..1e93829e1 --- /dev/null +++ b/tests/test_pymatgen_structure.py @@ -0,0 +1,61 @@ +from __future__ import annotations + +import os +import unittest + +from comp_sys import CompSys, IsNoPBC, IsPBC +from context import dpdata + +try: + from pymatgen.core import Structure # noqa: F401 + + exist_module = True +except Exception: + exist_module = False + + +@unittest.skipIf(not exist_module, "skip pymatgen") +class TestFormPytmatgen(unittest.TestCase, CompSys): + def setUp(self): + structure = Structure.from_file(os.path.join("poscars", "POSCAR.P42nmc")) + self.system_1 = dpdata.System(structure, fmt="pymatgen/structure") + self.system_2 = dpdata.System( + os.path.join("poscars", "POSCAR.P42nmc"), fmt="poscar" + ) + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 6 + + +@unittest.skipIf(not exist_module, "skip pymatgen") +class TestFormToPytmatgen(unittest.TestCase, CompSys, IsPBC): + def setUp(self): + self.system = dpdata.System("pymatgen_data/deepmd/", fmt="deepmd/npy") + self.system_1 = self.system + self.system_2 = dpdata.System().from_pymatgen_structure( + self.system.to("pymatgen/structure")[0] + ) + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 6 + + +@unittest.skipIf(not exist_module, "skip pymatgen") +class TestFormToPytmatgenNopbc(unittest.TestCase, CompSys, IsNoPBC): + def setUp(self): + self.system = dpdata.System("pymatgen_data/deepmd/", fmt="deepmd/npy") + self.system.data["nopbc"] = True + self.system_1 = self.system + self.system_2 = dpdata.System().from_pymatgen_structure( + self.system.to("pymatgen/structure")[0] + ) + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 6 + + +if __name__ == "__main__": + unittest.main() diff --git a/tests/test_qe_cp_traj.py b/tests/test_qe_cp_traj.py index b98a47a4f..d6403ff67 100644 --- a/tests/test_qe_cp_traj.py +++ b/tests/test_qe_cp_traj.py @@ -1,62 +1,65 @@ -import os -import numpy as np +from __future__ import annotations + import unittest + +import numpy as np from context import dpdata +bohr2ang = dpdata.unit.LengthConversion("bohr", "angstrom").value() -class TestCPTRAJProps : - def test_atom_names(self) : - self.assertEqual(self.system.data['atom_names'], ['O','H']) - def test_atom_numbs(self) : - self.assertEqual(self.system.data['atom_numbs'], [64,127]) +class TestCPTRAJProps: + def test_atom_names(self): + self.assertEqual(self.system.data["atom_names"], ["O", "H"]) - def test_atom_types(self) : - for ii in range(0,64) : - self.assertEqual(self.system.data['atom_types'][ii], 0) - for ii in range(64,191) : - self.assertEqual(self.system.data['atom_types'][ii], 1) + def test_atom_numbs(self): + self.assertEqual(self.system.data["atom_numbs"], [64, 127]) - def test_cell(self) : - ref = 0.52917721067 * 23.5170 * np.eye(3) + def test_atom_types(self): + for ii in range(0, 64): + self.assertEqual(self.system.data["atom_types"][ii], 0) + for ii in range(64, 191): + self.assertEqual(self.system.data["atom_types"][ii], 1) + + def test_cell(self): + ref = bohr2ang * 23.5170 * np.eye(3) self.assertEqual(self.system.get_nframes(), 2) - for ff in range(self.system.get_nframes()) : - for ii in range(3) : - for jj in range(3) : - self.assertEqual(self.system['cells'][ff][ii][jj], ref[ii][jj]) - - def test_coord(self) : - with open('qe.traj/oh-md.pos') as fp : - lines = fp.read().rstrip('\n').split('\n') + for ff in range(self.system.get_nframes()): + for ii in range(3): + for jj in range(3): + self.assertEqual(self.system["cells"][ff][ii][jj], ref[ii][jj]) + + def test_coord(self): + with open("qe.traj/oh-md.pos") as fp: + lines = fp.read().rstrip("\n").split("\n") lines = lines[-191:] coords = [] - for ii in lines : + for ii in lines: coords.append([float(jj) for jj in ii.split()]) - bohr2ang = 0.52917721067 coords = bohr2ang * np.array(coords) - celll = bohr2ang * 23.5170 - for ii in range(coords.shape[0]) : - for jj in range(coords[ii].size) : - if coords[ii][jj] < 0 : + celll = bohr2ang * 23.5170 + for ii in range(coords.shape[0]): + for jj in range(coords[ii].size): + if coords[ii][jj] < 0: coords[ii][jj] += celll - elif coords[ii][jj] >= celll : + elif coords[ii][jj] >= celll: coords[ii][jj] -= celll - self.assertAlmostEqual(self.system['coords'][-1][ii][jj], coords[ii][jj]) - - -class TestCPTRAJTraj(unittest.TestCase, TestCPTRAJProps): + self.assertAlmostEqual( + self.system["coords"][-1][ii][jj], coords[ii][jj] + ) - def setUp(self): - self.system = dpdata.System('qe.traj/oh-md', fmt = 'qe/cp/traj') +class TestCPTRAJTraj(unittest.TestCase, TestCPTRAJProps): + def setUp(self): + self.system = dpdata.System("qe.traj/oh-md", fmt="qe/cp/traj") -class TestCPTRAJLabeledTraj(unittest.TestCase, TestCPTRAJProps): - def setUp(self): - self.system = dpdata.LabeledSystem('qe.traj/oh-md', fmt = 'qe/cp/traj') +class TestCPTRAJLabeledTraj(unittest.TestCase, TestCPTRAJProps): + def setUp(self): + self.system = dpdata.LabeledSystem("qe.traj/oh-md", fmt="qe/cp/traj") -class TestConverCellDim(unittest.TestCase): +class TestConverCellDim(unittest.TestCase): def test_case_null(self): cell = dpdata.qe.traj.convert_celldm(8, [1, 1, 1]) ref = np.eye(3) @@ -65,6 +68,40 @@ def test_case_null(self): self.assertAlmostEqual(cell[ii][jj], ref[ii][jj]) -if __name__ == '__main__': +class TestVirial(unittest.TestCase): + def test(self): + self.system = dpdata.LabeledSystem("qe.traj/si/si", fmt="qe/cp/traj") + self.assertEqual(self.system["virials"].shape, (2, 3, 3)) + np.testing.assert_almost_equal( + self.system["virials"][0], + np.array( + [ + [0.31120718, -0.03261485, -0.02537362], + [-0.03261485, 0.3100397, 0.04211053], + [-0.02537362, 0.04211057, 0.30571264], + ] + ), + ) + np.testing.assert_almost_equal( + self.system["virials"][1], + np.array( + [ + [0.31072979, -0.03151186, -0.02302297], + [-0.03151186, 0.30951293, 0.04078447], + [-0.02302297, 0.04078451, 0.30544987], + ] + ), + ) + + def test_raise(self): + with self.assertRaises(RuntimeError) as c: + self.system = dpdata.LabeledSystem( + "qe.traj/si.wrongstr/si", fmt="qe/cp/traj" + ) + self.assertTrue( + "the step key between files are not consistent." in str(c.exception) + ) + + +if __name__ == "__main__": unittest.main() - diff --git a/tests/test_qe_cp_traj_skipload.py b/tests/test_qe_cp_traj_skipload.py index c87baa314..43cbe88d9 100644 --- a/tests/test_qe_cp_traj_skipload.py +++ b/tests/test_qe_cp_traj_skipload.py @@ -1,58 +1,77 @@ +from __future__ import annotations + import os -import numpy as np import unittest + +import numpy as np +from comp_sys import CompLabeledSys, CompSys, IsPBC from context import dpdata -from comp_sys import CompSys -from comp_sys import CompLabeledSys -from comp_sys import IsPBC + +bohr2ang = dpdata.unit.LengthConversion("bohr", "angstrom").value() + class TestPWSCFTrajSkip(unittest.TestCase, CompSys, IsPBC): - def setUp(self): - self.system_1 = dpdata.System(os.path.join('qe.traj', 'traj6'), - fmt = 'qe/cp/traj', - begin = 1, - step = 2) - self.system_2 = dpdata.System(os.path.join('qe.traj', 'traj6'), - fmt = 'qe/cp/traj', - begin = 0, - step = 1) \ - .sub_system(np.arange(1,6,2)) + def setUp(self): + self.system_1 = dpdata.System( + os.path.join("qe.traj", "traj6"), fmt="qe/cp/traj", begin=1, step=2 + ) + self.system_2 = dpdata.System( + os.path.join("qe.traj", "traj6"), fmt="qe/cp/traj", begin=0, step=1 + ).sub_system(np.arange(1, 6, 2)) self.places = 6 self.e_places = 6 self.f_places = 6 self.v_places = 4 + class TestPWSCFLabeledTrajSkip(unittest.TestCase, CompLabeledSys, IsPBC): - def setUp(self): - self.system_1 = dpdata.LabeledSystem(os.path.join('qe.traj', 'traj6'), - fmt = 'qe/cp/traj', - begin = 1, - step = 2) - self.system_2 = dpdata.LabeledSystem(os.path.join('qe.traj', 'traj6'), - fmt = 'qe/cp/traj', - begin = 0, - step = 1) \ - .sub_system(np.arange(1,6,2)) + def setUp(self): + self.system_1 = dpdata.LabeledSystem( + os.path.join("qe.traj", "traj6"), fmt="qe/cp/traj", begin=1, step=2 + ) + self.system_2 = dpdata.LabeledSystem( + os.path.join("qe.traj", "traj6"), fmt="qe/cp/traj", begin=0, step=1 + ).sub_system(np.arange(1, 6, 2)) self.places = 6 self.e_places = 6 self.f_places = 6 self.v_places = 4 def test_cell(self): - ref_cell = [5.359985500701728967e+00, 0, 0, - 3.585941820098031974e-01, 5.317218997480877896e+00, 0, - 7.606780476053129902e-01, 7.811107228901693622e-01, 5.715864930517207121e+00 ] - ref_cell = 0.52917721067 * np.array(ref_cell).reshape(3,3) - - for ii in range(3) : - for jj in range(3) : - self.assertEqual(self.system_1.data['cells'][0][ii][jj], ref_cell[ii][jj]) - - ref_cell = [5.308510801020571712e+00, 0, 0, - 3.076052782312116429e-01, 5.279388982187173340e+00, 0, - 4.321921336152507731e-01, 8.121110815096156399e-01, 5.301664983741235737e+00] - ref_cell = 0.52917721067 * np.array(ref_cell).reshape(3,3) - - for ii in range(3) : - for jj in range(3) : - self.assertEqual(self.system_1.data['cells'][-1][ii][jj], ref_cell[ii][jj]) + ref_cell = [ + 5.359985500701728967e00, + 0, + 0, + 3.585941820098031974e-01, + 5.317218997480877896e00, + 0, + 7.606780476053129902e-01, + 7.811107228901693622e-01, + 5.715864930517207121e00, + ] + ref_cell = bohr2ang * np.array(ref_cell).reshape(3, 3) + + for ii in range(3): + for jj in range(3): + self.assertEqual( + self.system_1.data["cells"][0][ii][jj], ref_cell[ii][jj] + ) + + ref_cell = [ + 5.308510801020571712e00, + 0, + 0, + 3.076052782312116429e-01, + 5.279388982187173340e00, + 0, + 4.321921336152507731e-01, + 8.121110815096156399e-01, + 5.301664983741235737e00, + ] + ref_cell = bohr2ang * np.array(ref_cell).reshape(3, 3) + + for ii in range(3): + for jj in range(3): + self.assertEqual( + self.system_1.data["cells"][-1][ii][jj], ref_cell[ii][jj] + ) diff --git a/tests/test_qe_pw_scf.py b/tests/test_qe_pw_scf.py index 391e763eb..7fe803b9d 100644 --- a/tests/test_qe_pw_scf.py +++ b/tests/test_qe_pw_scf.py @@ -1,130 +1,235 @@ -import os -import numpy as np -import unittest -from context import dpdata +from __future__ import annotations -class TestPWSCFSinglePointEnergy: - - def test_atom_names(self) : - self.assertEqual(self.system_ch4.data['atom_names'], ['H','C']) - self.assertEqual(self.system_h2o.data['atom_names'], ['O','H']) - - def test_atom_numbs(self) : - self.assertEqual(self.system_ch4.data['atom_numbs'], [4,1]) - self.assertEqual(self.system_h2o.data['atom_numbs'], [64,128]) +import unittest - def test_atom_types(self) : - ref_type = [0,0,0,0,1] - ref_type = np.array(ref_type) - for ii in range(ref_type.shape[0]) : - self.assertEqual(self.system_ch4.data['atom_types'][ii], ref_type[ii]) +import numpy as np +from context import dpdata - ref_type = [0]*64 + [1]*128 - ref_type = np.array(ref_type) - for ii in range(ref_type.shape[0]) : - self.assertEqual(self.system_h2o.data['atom_types'][ii], ref_type[ii]) - def test_cell(self) : +class TestPWSCFSinglePointEnergy: + def test_atom_names(self): + self.assertEqual(self.system_ch4.data["atom_names"], ["H", "C"]) + self.assertEqual(self.system_h2o.data["atom_names"], ["O", "H"]) + self.assertEqual(self.system_ch4_2.data["atom_names"], ["H", "C"]) + + def test_atom_numbs(self): + self.assertEqual(self.system_ch4.data["atom_numbs"], [4, 1]) + self.assertEqual(self.system_h2o.data["atom_numbs"], [64, 128]) + self.assertEqual(self.system_ch4_2.data["atom_numbs"], [4, 1]) + + def test_atom_types(self): + ref_type = [0, 0, 0, 0, 1] + ref_type = np.array(ref_type) + for ii in range(ref_type.shape[0]): + self.assertEqual(self.system_ch4.data["atom_types"][ii], ref_type[ii]) + + ref_type = [0] * 64 + [1] * 128 + ref_type = np.array(ref_type) + for ii in range(ref_type.shape[0]): + self.assertEqual(self.system_h2o.data["atom_types"][ii], ref_type[ii]) + + ref_type = [0, 0, 0, 0, 1] + ref_type = np.array(ref_type) + for ii in range(ref_type.shape[0]): + self.assertEqual(self.system_ch4_2.data["atom_types"][ii], ref_type[ii]) + + def test_cell(self): cell = 10 * np.eye(3) - for ii in range(cell.shape[0]) : - for jj in range(cell.shape[1]) : - self.assertAlmostEqual(self.system_ch4.data['cells'][0][ii][jj], cell[ii][jj]) + for ii in range(cell.shape[0]): + for jj in range(cell.shape[1]): + self.assertAlmostEqual( + self.system_ch4.data["cells"][0][ii][jj], cell[ii][jj] + ) - fp = open('qe.scf/h2o_cell') + fp = open("qe.scf/h2o_cell") cell = [] - for ii in fp : + for ii in fp: cell.append([float(jj) for jj in ii.split()]) cell = np.array(cell) - for ii in range(cell.shape[0]) : - for jj in range(cell.shape[1]) : - self.assertAlmostEqual(self.system_h2o.data['cells'][0][ii][jj], cell[ii][jj]) + for ii in range(cell.shape[0]): + for jj in range(cell.shape[1]): + self.assertAlmostEqual( + self.system_h2o.data["cells"][0][ii][jj], cell[ii][jj] + ) fp.close() + cell = 10 * np.eye(3) + for ii in range(cell.shape[0]): + for jj in range(cell.shape[1]): + self.assertAlmostEqual( + self.system_ch4_2.data["cells"][0][ii][jj], cell[ii][jj] + ) + + def test_coord(self): + fp = open("qe.scf/ch4_coord") + coord = [] + for ii in fp: + coord.append([float(jj) for jj in ii.split()]) + coord = np.array(coord) + for ii in range(coord.shape[0]): + for jj in range(coord.shape[1]): + self.assertAlmostEqual( + self.system_ch4.data["coords"][0][ii][jj], coord[ii][jj] + ) + fp.close() - def test_coord(self) : - fp = open('qe.scf/ch4_coord') + fp = open("qe.scf/h2o_coord") coord = [] - for ii in fp : + for ii in fp: coord.append([float(jj) for jj in ii.split()]) coord = np.array(coord) - for ii in range(coord.shape[0]) : - for jj in range(coord.shape[1]) : - self.assertAlmostEqual(self.system_ch4.data['coords'][0][ii][jj], coord[ii][jj]) + for ii in range(coord.shape[0]): + for jj in range(coord.shape[1]): + self.assertAlmostEqual( + self.system_h2o.data["coords"][0][ii][jj], coord[ii][jj] + ) fp.close() - fp = open('qe.scf/h2o_coord') + fp = open("qe.scf/ch4_coord") coord = [] - for ii in fp : + for ii in fp: coord.append([float(jj) for jj in ii.split()]) coord = np.array(coord) - for ii in range(coord.shape[0]) : - for jj in range(coord.shape[1]) : - self.assertAlmostEqual(self.system_h2o.data['coords'][0][ii][jj], coord[ii][jj]) + for ii in range(coord.shape[0]): + for jj in range(coord.shape[1]): + self.assertAlmostEqual( + self.system_ch4_2.data["coords"][0][ii][jj], coord[ii][jj] + ) fp.close() - def test_force(self) : - fp = open('qe.scf/ch4_force') + def test_force(self): + fp = open("qe.scf/ch4_force") force = [] - for ii in fp : + for ii in fp: force.append([float(jj) for jj in ii.split()]) force = np.array(force) - for ii in range(force.shape[0]) : - for jj in range(force.shape[1]) : - self.assertAlmostEqual(self.system_ch4.data['forces'][0][ii][jj], force[ii][jj]) + for ii in range(force.shape[0]): + for jj in range(force.shape[1]): + self.assertAlmostEqual( + self.system_ch4.data["forces"][0][ii][jj], force[ii][jj] + ) fp.close() - fp = open('qe.scf/h2o_force') + fp = open("qe.scf/h2o_force") force = [] - for ii in fp : + for ii in fp: force.append([float(jj) for jj in ii.split()]) force = np.array(force) - for ii in range(force.shape[0]) : - for jj in range(force.shape[1]) : - self.assertAlmostEqual(self.system_h2o.data['forces'][0][ii][jj], force[ii][jj]) + for ii in range(force.shape[0]): + for jj in range(force.shape[1]): + self.assertAlmostEqual( + self.system_h2o.data["forces"][0][ii][jj], force[ii][jj] + ) fp.close() - def test_virial(self) : - fp = open('qe.scf/ch4_virial') + fp = open("qe.scf/ch4_force_2") + force = [] + for ii in fp: + force.append([float(jj) for jj in ii.split()]) + force = np.array(force) + for ii in range(force.shape[0]): + for jj in range(force.shape[1]): + self.assertAlmostEqual( + self.system_ch4_2.data["forces"][0][ii][jj], force[ii][jj] + ) + fp.close() + + def test_virial(self): + fp = open("qe.scf/ch4_virial") virial = [] - for ii in fp : + for ii in fp: virial.append([float(jj) for jj in ii.split()]) virial = np.array(virial) - for ii in range(virial.shape[0]) : - for jj in range(virial.shape[1]) : - self.assertAlmostEqual(self.system_ch4.data['virials'][0][ii][jj], virial[ii][jj], places = 3) + for ii in range(virial.shape[0]): + for jj in range(virial.shape[1]): + self.assertAlmostEqual( + self.system_ch4.data["virials"][0][ii][jj], virial[ii][jj], places=3 + ) fp.close() - fp = open('qe.scf/h2o_virial') + fp = open("qe.scf/h2o_virial") virial = [] - for ii in fp : + for ii in fp: virial.append([float(jj) for jj in ii.split()]) virial = np.array(virial) - for ii in range(virial.shape[0]) : - for jj in range(virial.shape[1]) : - self.assertAlmostEqual(self.system_h2o.data['virials'][0][ii][jj], virial[ii][jj], places = 2) + for ii in range(virial.shape[0]): + for jj in range(virial.shape[1]): + self.assertAlmostEqual( + self.system_h2o.data["virials"][0][ii][jj], virial[ii][jj], places=2 + ) fp.close() - def test_energy(self) : + def test_energy(self): ref_energy = -219.74425946528794 - self.assertAlmostEqual(self.system_ch4.data['energies'][0], ref_energy) + self.assertAlmostEqual(self.system_ch4.data["energies"][0] / ref_energy, 1.0) ref_energy = -30007.651851226798 - self.assertAlmostEqual(self.system_h2o.data['energies'][0], ref_energy) - + self.assertAlmostEqual(self.system_h2o.data["energies"][0] / ref_energy, 1.0) + ref_energy = -219.7153691367526562 + self.assertAlmostEqual(self.system_ch4_2.data["energies"][0] / ref_energy, 1.0) class TestPWSCFLabeledOutput(unittest.TestCase, TestPWSCFSinglePointEnergy): - def setUp(self): - self.system_ch4 = dpdata.LabeledSystem('qe.scf/01.out',fmt='qe/pw/scf') - self.system_h2o = dpdata.LabeledSystem('qe.scf/02.out',fmt='qe/pw/scf') + self.system_ch4 = dpdata.LabeledSystem("qe.scf/01.out", fmt="qe/pw/scf") + self.system_h2o = dpdata.LabeledSystem("qe.scf/02.out", fmt="qe/pw/scf") + self.system_ch4_2 = dpdata.LabeledSystem("qe.scf/03.out", fmt="qe/pw/scf") -class TestPWSCFLabeledOutputListInput(unittest.TestCase, TestPWSCFSinglePointEnergy): +class TestPWSCFLabeledOutputListInput(unittest.TestCase, TestPWSCFSinglePointEnergy): def setUp(self): - self.system_ch4 = dpdata.LabeledSystem(['qe.scf/01.in', 'qe.scf/01.out'], fmt='qe/pw/scf') - self.system_h2o = dpdata.LabeledSystem(['qe.scf/02.in', 'qe.scf/02.out'], fmt='qe/pw/scf') - - -if __name__ == '__main__': + self.system_ch4 = dpdata.LabeledSystem( + ["qe.scf/01.in", "qe.scf/01.out"], fmt="qe/pw/scf" + ) + self.system_h2o = dpdata.LabeledSystem( + ["qe.scf/02.in", "qe.scf/02.out"], fmt="qe/pw/scf" + ) + self.system_ch4_2 = dpdata.LabeledSystem( + ["qe.scf/03.in", "qe.scf/03.out"], fmt="qe/pw/scf" + ) + + +class TestNa(unittest.TestCase): + def test(self): + ss = dpdata.LabeledSystem("qe.scf/na.out", fmt="qe/pw/scf") + self.assertEqual(ss["atom_numbs"], [3]) + self.assertEqual(ss["atom_names"], ["Na"]) + self.assertEqual(ss.get_nframes(), 1) + np.testing.assert_array_equal(ss["atom_types"], [0, 0, 0]) + np.testing.assert_allclose( + ss["coords"][0], + np.array( + [ + 0.940587444301534, + 0.397635863676890, + 0.059472381901808, + 0.059413515648061, + 0.602364552456546, + 0.559472465518034, + 0.602364619812068, + 0.059413062489401, + 0.059472381901808, + ] + ).reshape(3, 3) + @ ss["cells"][0], + ) + np.testing.assert_allclose( + ss["cells"][0], + np.array( + [ + 7.171683039200000, + 0.000000000000000, + 0.000000000000000, + -4.270578118300000, + 5.761527588200000, + 0.000000000000000, + -0.000000045600000, + 0.000000023000000, + 12.826457854999999, + ] + ).reshape(3, 3), + ) + np.testing.assert_allclose(ss["forces"][0], np.zeros([3, 3])) + + +if __name__ == "__main__": unittest.main() - diff --git a/tests/test_qe_pw_scf_crystal_atomic_positions.py b/tests/test_qe_pw_scf_crystal_atomic_positions.py new file mode 100644 index 000000000..383ea6cd7 --- /dev/null +++ b/tests/test_qe_pw_scf_crystal_atomic_positions.py @@ -0,0 +1,36 @@ +from __future__ import annotations + +import unittest + +import numpy as np +from context import dpdata + + +class TestPWSCFCrystalAtomicPosition: + def test_coord(self): + ref_coord = np.array( + [[0, 0, 0], [0, 2.02, 2.02], [2.02, 0, 2.02], [2.02, 2.02, 0]] + ) + for ii in range(ref_coord.shape[0]): + for jj in range(ref_coord.shape[1]): + self.assertAlmostEqual( + self.system_al.data["coords"][0][ii][jj], ref_coord[ii][jj] + ) + + +class TestPWSCFLabeledOutput(unittest.TestCase, TestPWSCFCrystalAtomicPosition): + def setUp(self): + self.system_al = dpdata.LabeledSystem("qe.scf/Al.out", fmt="qe/pw/scf") + + +class TestPWSCFLabeledOutputListInput( + unittest.TestCase, TestPWSCFCrystalAtomicPosition +): + def setUp(self): + self.system_al = dpdata.LabeledSystem( + ["qe.scf/Al.in", "qe.scf/Al.out"], fmt="qe/pw/scf" + ) + + +if __name__ == "__main__": + unittest.main() diff --git a/tests/test_qe_pw_scf_energy_bug.py b/tests/test_qe_pw_scf_energy_bug.py index 975aca487..a513dc7c7 100644 --- a/tests/test_qe_pw_scf_energy_bug.py +++ b/tests/test_qe_pw_scf_energy_bug.py @@ -1,24 +1,27 @@ -import os -import numpy as np +from __future__ import annotations + import unittest + from context import dpdata -class TestPWSCFSinglePointEnergy: - def test_energy(self) : +class TestPWSCFSinglePointEnergy: + def test_energy(self): ref_energy = -296.08379065679094669 - self.assertAlmostEqual(self.system_al.data['energies'][0], ref_energy) + self.assertAlmostEqual(self.system_al.data["energies"][0] / ref_energy, 1.0) -class TestPWSCFLabeledOutput(unittest.TestCase, TestPWSCFSinglePointEnergy): +class TestPWSCFLabeledOutput(unittest.TestCase, TestPWSCFSinglePointEnergy): def setUp(self): - self.system_al = dpdata.LabeledSystem('qe.scf/Al.out',fmt='qe/pw/scf') + self.system_al = dpdata.LabeledSystem("qe.scf/Al.out", fmt="qe/pw/scf") -class TestPWSCFLabeledOutputListInput(unittest.TestCase, TestPWSCFSinglePointEnergy): +class TestPWSCFLabeledOutputListInput(unittest.TestCase, TestPWSCFSinglePointEnergy): def setUp(self): - self.system_al = dpdata.LabeledSystem(['qe.scf/Al.in', 'qe.scf/Al.out'], fmt='qe/pw/scf') + self.system_al = dpdata.LabeledSystem( + ["qe.scf/Al.in", "qe.scf/Al.out"], fmt="qe/pw/scf" + ) -if __name__ == '__main__': - unittest.main() +if __name__ == "__main__": + unittest.main() diff --git a/tests/test_qe_single_line_evp.py b/tests/test_qe_single_line_evp.py new file mode 100644 index 000000000..5bd675c24 --- /dev/null +++ b/tests/test_qe_single_line_evp.py @@ -0,0 +1,86 @@ +from __future__ import annotations + +import os +import tempfile +import unittest + +import dpdata + + +class TestQESingleLineEvp(unittest.TestCase): + """Test for QE CP trajectory with single-line .evp file (issue #899).""" + + def setUp(self): + # Create a temporary directory for test files + self.test_dir = tempfile.mkdtemp() + + # Create a simple input file + self.input_content = """&CONTROL + calculation = 'cp' + prefix = 'test' +/ +&SYSTEM + ibrav = 1 + celldm(1) = 10.0 + nat = 2 + ntyp = 1 +/ +&ELECTRONS +/ +&IONS +/ +ATOMIC_SPECIES +H 1.0 H.pbe-rrkjus_psl.1.0.0.UPF +ATOMIC_POSITIONS {alat} +H 0.0 0.0 0.0 +H 0.5 0.5 0.5 +""" + + # Create a single-line .evp file (this used to cause errors) + self.evp_content = "# comments here\n 195 9.433649E-03 1.290500E-05 0.000000E+00 1.057182E-02 -1100.03076389 -1100.03076389 -1100.03075434 -1100.03073209 1.300606E+04 -3.31610" + + # Create a single-line .for file + self.for_content = " 195\n0.0 0.0 0.0\n0.0 0.0 0.0" + + # Create a single-line .pos file + self.pos_content = " 195\n0.0 0.0 0.0\n1.0 1.0 1.0" + + # Create a .cel file + self.cel_content = " 195\n10.0 0.0 0.0\n0.0 10.0 0.0\n0.0 0.0 10.0" + + # Write files + self.prefix = os.path.join(self.test_dir, "test") + with open(self.prefix + ".in", "w") as f: + f.write(self.input_content) + with open(self.prefix + ".evp", "w") as f: + f.write(self.evp_content) + with open(self.prefix + ".for", "w") as f: + f.write(self.for_content) + with open(self.prefix + ".pos", "w") as f: + f.write(self.pos_content) + with open(self.prefix + ".cel", "w") as f: + f.write(self.cel_content) + + def tearDown(self): + # Clean up temporary files + import shutil + + shutil.rmtree(self.test_dir) + + def test_single_line_evp_load(self): + """Test that single-line .evp files can be loaded without errors.""" + # This should not raise an exception with the fix + system = dpdata.LabeledSystem(self.prefix, fmt="qe/cp/traj") + + # Verify basic properties + self.assertEqual(system.get_nframes(), 1) + self.assertEqual(len(system["energies"]), 1) + + # The energy should be converted properly + # -1100.03076389 Hartree * energy_convert factor + # Let's check the actual value first and use a more reasonable tolerance + self.assertAlmostEqual(system["energies"][0], -29933.361998680055, places=3) + + +if __name__ == "__main__": + unittest.main() diff --git a/tests/test_quip_gap_xyz.py b/tests/test_quip_gap_xyz.py index 8a023bc4d..a265544ce 100644 --- a/tests/test_quip_gap_xyz.py +++ b/tests/test_quip_gap_xyz.py @@ -1,91 +1,120 @@ -import os -import numpy as np +from __future__ import annotations + import unittest -from context import dpdata + from comp_sys import CompLabeledSys, IsPBC +from context import dpdata + class TestQuipGapxyz1(unittest.TestCase, CompLabeledSys, IsPBC): - def setUp (self) : - self.multi_systems = dpdata.MultiSystems.from_file('xyz/xyz_unittest.xyz','quip/gap/xyz') - self.system_1 = self.multi_systems.systems['B1C9'] - self.system_2 = dpdata.LabeledSystem('xyz/B1C9', fmt='deepmd') + def setUp(self): + self.multi_systems = dpdata.MultiSystems.from_file( + "xyz/xyz_unittest.xyz", "quip/gap/xyz" + ) + self.system_1 = self.multi_systems.systems["B1C9"] + self.system_2 = dpdata.LabeledSystem("xyz/B1C9", fmt="deepmd") self.places = 6 self.e_places = 6 self.f_places = 6 self.v_places = 4 + class TestQuipGapxyz2(unittest.TestCase, CompLabeledSys, IsPBC): - def setUp (self) : - self.system_temp0 = dpdata.MultiSystems.from_file(file_name='xyz/xyz_unittest.xyz', fmt='quip/gap/xyz') - self.system_1 = self.system_temp0.systems['B5C7'] # .sort_atom_types() - self.system_temp1 = dpdata.LabeledSystem('xyz/B1C9', fmt='deepmd') - self.system_temp2 = dpdata.LabeledSystem('xyz/B5C7', fmt='deepmd') + def setUp(self): + self.system_temp0 = dpdata.MultiSystems.from_file( + file_name="xyz/xyz_unittest.xyz", fmt="quip/gap/xyz" + ) + self.system_1 = self.system_temp0.systems["B5C7"] # .sort_atom_types() + self.system_temp1 = dpdata.LabeledSystem("xyz/B1C9", fmt="deepmd") + self.system_temp2 = dpdata.LabeledSystem("xyz/B5C7", fmt="deepmd") self.system_temp3 = dpdata.MultiSystems(self.system_temp2, self.system_temp1) - self.system_2 = self.system_temp3.systems['B5C7'] + self.system_2 = self.system_temp3.systems["B5C7"] self.places = 6 self.e_places = 6 self.f_places = 6 self.v_places = 4 + class TestQuipGapxyzsort1(unittest.TestCase, CompLabeledSys, IsPBC): - def setUp (self) : - self.multi_systems_1 = dpdata.MultiSystems.from_file('xyz/xyz_unittest.sort.xyz','quip/gap/xyz') - self.system_1 = self.multi_systems_1.systems['B5C7'] + def setUp(self): + self.multi_systems_1 = dpdata.MultiSystems.from_file( + "xyz/xyz_unittest.sort.xyz", "quip/gap/xyz" + ) + self.system_1 = self.multi_systems_1.systems["B5C7"] self.system_1.sort_atom_types() - self.multi_systems_2 = dpdata.MultiSystems.from_file('xyz/xyz_unittest.xyz','quip/gap/xyz') - self.system_2 = self.multi_systems_2.systems['B5C7'] + self.multi_systems_2 = dpdata.MultiSystems.from_file( + "xyz/xyz_unittest.xyz", "quip/gap/xyz" + ) + self.system_2 = self.multi_systems_2.systems["B5C7"] self.places = 6 self.e_places = 6 self.f_places = 6 self.v_places = 4 + class TestQuipGapxyzsort2(unittest.TestCase, CompLabeledSys, IsPBC): - def setUp (self) : - self.multi_systems_1 = dpdata.MultiSystems.from_file('xyz/xyz_unittest.sort.xyz','quip/gap/xyz') - self.system_1 = self.multi_systems_1.systems['B1C9'] + def setUp(self): + self.multi_systems_1 = dpdata.MultiSystems.from_file( + "xyz/xyz_unittest.sort.xyz", "quip/gap/xyz" + ) + self.system_1 = self.multi_systems_1.systems["B1C9"] self.system_1.sort_atom_types() - self.multi_systems_2 = dpdata.MultiSystems.from_file('xyz/xyz_unittest.xyz','quip/gap/xyz') - self.system_2 = self.multi_systems_2.systems['B1C9'] + self.multi_systems_2 = dpdata.MultiSystems.from_file( + "xyz/xyz_unittest.xyz", "quip/gap/xyz" + ) + self.system_2 = self.multi_systems_2.systems["B1C9"] self.places = 6 self.e_places = 6 self.f_places = 6 self.v_places = 4 + class TestQuipGapxyzfield(unittest.TestCase, CompLabeledSys, IsPBC): - def setUp (self) : - self.multi_systems_1 = dpdata.MultiSystems.from_file('xyz/xyz_unittest.field.xyz','quip/gap/xyz') - self.system_1 = self.multi_systems_1.systems['B1C9'] + def setUp(self): + self.multi_systems_1 = dpdata.MultiSystems.from_file( + "xyz/xyz_unittest.field.xyz", "quip/gap/xyz" + ) + self.system_1 = self.multi_systems_1.systems["B1C9"] self.system_1.sort_atom_types() - self.multi_systems_2 = dpdata.MultiSystems.from_file('xyz/xyz_unittest.xyz','quip/gap/xyz') - self.system_2 = self.multi_systems_2.systems['B1C9'] + self.multi_systems_2 = dpdata.MultiSystems.from_file( + "xyz/xyz_unittest.xyz", "quip/gap/xyz" + ) + self.system_2 = self.multi_systems_2.systems["B1C9"] self.places = 6 self.e_places = 6 self.f_places = 6 self.v_places = 4 + class TestQuipGapxyzfield2(unittest.TestCase, CompLabeledSys, IsPBC): - def setUp (self) : - self.multi_systems_1 = dpdata.MultiSystems.from_file('xyz/xyz_unittest.field.xyz','quip/gap/xyz') - self.system_1 = self.multi_systems_1.systems['B5C7'] + def setUp(self): + self.multi_systems_1 = dpdata.MultiSystems.from_file( + "xyz/xyz_unittest.field.xyz", "quip/gap/xyz" + ) + self.system_1 = self.multi_systems_1.systems["B5C7"] self.system_1.sort_atom_types() - self.multi_systems_2 = dpdata.MultiSystems.from_file('xyz/xyz_unittest.xyz','quip/gap/xyz') - self.system_2 = self.multi_systems_2.systems['B5C7'] + self.multi_systems_2 = dpdata.MultiSystems.from_file( + "xyz/xyz_unittest.xyz", "quip/gap/xyz" + ) + self.system_2 = self.multi_systems_2.systems["B5C7"] self.places = 6 self.e_places = 6 self.f_places = 6 self.v_places = 4 + class TestQuipGapxyzNoVirials(unittest.TestCase, CompLabeledSys, IsPBC): def setUp(self): - self.multi_systems_1 = dpdata.MultiSystems.from_file('xyz/xyz_B5C7_novirials.xyz', fmt='quip/gap/xyz') - self.system_1 = self.multi_systems_1.systems['B5C7'] + self.multi_systems_1 = dpdata.MultiSystems.from_file( + "xyz/xyz_B5C7_novirials.xyz", fmt="quip/gap/xyz" + ) + self.system_1 = self.multi_systems_1.systems["B5C7"] self.system_1.sort_atom_types() - self.system_2 = dpdata.LabeledSystem('xyz/B5C7_novirials', fmt='deepmd/raw') + self.system_2 = dpdata.LabeledSystem("xyz/B5C7_novirials", fmt="deepmd/raw") self.places = 6 self.e_places = 6 self.f_places = 6 - -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() diff --git a/tests/test_quip_gap_xyz_to_methods.py b/tests/test_quip_gap_xyz_to_methods.py new file mode 100644 index 000000000..7b38cc334 --- /dev/null +++ b/tests/test_quip_gap_xyz_to_methods.py @@ -0,0 +1,120 @@ +#!/usr/bin/env python3 +from __future__ import annotations + +import os +import tempfile +import unittest + +from context import dpdata + + +class TestQuipGapXYZToMethods(unittest.TestCase): + """Test the to_labeled_system and to_multi_systems methods for QuipGapXYZFormat.""" + + def setUp(self): + """Set up test data.""" + # Load test multi-systems + self.multi_systems = dpdata.MultiSystems.from_file( + "xyz/xyz_unittest.xyz", "quip/gap/xyz" + ) + self.system_b1c9 = self.multi_systems.systems["B1C9"] + self.system_b5c7 = self.multi_systems.systems["B5C7"] + + def test_to_labeled_system(self): + """Test writing a single labeled system to QUIP/GAP XYZ format.""" + with tempfile.NamedTemporaryFile( + mode="w", suffix=".xyz", delete=False + ) as tmp_file: + output_file = tmp_file.name + + try: + # Write the system to file + self.system_b1c9.to("quip/gap/xyz", output_file) + + # Verify file was created and has content + self.assertTrue(os.path.exists(output_file)) + with open(output_file) as f: + content = f.read() + self.assertTrue(len(content) > 0) + + # Read back and verify we can parse it (use MultiSystems.from_file for QUIP/GAP XYZ) + reloaded_multi = dpdata.MultiSystems.from_file(output_file, "quip/gap/xyz") + self.assertEqual(len(reloaded_multi.systems), 1) + + # Verify the data matches (we should have the same system) + reloaded_system = list(reloaded_multi.systems.values())[0] + self.assertEqual(len(reloaded_system), len(self.system_b1c9)) + + finally: + if os.path.exists(output_file): + os.unlink(output_file) + + def test_to_multi_systems(self): + """Test writing multiple systems to a single QUIP/GAP XYZ format file.""" + with tempfile.NamedTemporaryFile( + mode="w", suffix=".xyz", delete=False + ) as tmp_file: + output_file = tmp_file.name + + try: + # Write all systems to file + self.multi_systems.to("quip/gap/xyz", output_file) + + # Verify file was created and has content + self.assertTrue(os.path.exists(output_file)) + with open(output_file) as f: + content = f.read() + self.assertTrue(len(content) > 0) + + # Read back and verify we get the same number of systems + reloaded_multi = dpdata.MultiSystems.from_file(output_file, "quip/gap/xyz") + self.assertEqual( + len(reloaded_multi.systems), len(self.multi_systems.systems) + ) + + # Verify total number of frames is preserved + original_frames = sum( + len(sys) for sys in self.multi_systems.systems.values() + ) + reloaded_frames = sum(len(sys) for sys in reloaded_multi.systems.values()) + self.assertEqual(reloaded_frames, original_frames) + + finally: + if os.path.exists(output_file): + os.unlink(output_file) + + def test_roundtrip_consistency(self): + """Test that writing and reading back preserves data consistency.""" + with tempfile.NamedTemporaryFile( + mode="w", suffix=".xyz", delete=False + ) as tmp_file: + output_file = tmp_file.name + + try: + # Write and read back + self.multi_systems.to("quip/gap/xyz", output_file) + reloaded_multi = dpdata.MultiSystems.from_file(output_file, "quip/gap/xyz") + + # Compare original and reloaded data for each system + for system_name in self.multi_systems.systems: + if system_name in reloaded_multi.systems: + original = self.multi_systems.systems[system_name] + reloaded = reloaded_multi.systems[system_name] + + # Check basic properties + self.assertEqual(len(original), len(reloaded)) + self.assertEqual( + len(original.data["atom_names"]), + len(reloaded.data["atom_names"]), + ) + + # Note: We don't check exact numerical equality because of floating point precision + # and potential differences in formatting, but the data should be structurally the same + + finally: + if os.path.exists(output_file): + os.unlink(output_file) + + +if __name__ == "__main__": + unittest.main() diff --git a/tests/test_read_file.py b/tests/test_read_file.py new file mode 100644 index 000000000..e7dca54e6 --- /dev/null +++ b/tests/test_read_file.py @@ -0,0 +1,22 @@ +from __future__ import annotations + +import io +import unittest +from pathlib import Path + +from dpdata.utils import open_file + + +class TestReadFile(unittest.TestCase): + def test_open_file_from_string_io(self): + string_io = io.StringIO("Hello, world!") + with open_file(string_io) as file: + self.assertEqual(file.read(), "Hello, world!") + + def test_open_file_from_file_str(self): + with open_file("/dev/null") as file: + self.assertEqual(file.read(), Path("/dev/null").read_text()) + + def test_open_file_from_file_path(self): + with open_file(Path("/dev/null")) as file: + self.assertEqual(file.read(), Path("/dev/null").read_text()) diff --git a/tests/test_remove_atom_names.py b/tests/test_remove_atom_names.py new file mode 100644 index 000000000..9fbd8faf0 --- /dev/null +++ b/tests/test_remove_atom_names.py @@ -0,0 +1,24 @@ +from __future__ import annotations + +import unittest + +from comp_sys import CompLabeledSys, IsNoPBC +from context import dpdata + + +class TestRemove(unittest.TestCase, CompLabeledSys, IsNoPBC): + def setUp(self): + self.system_1 = dpdata.LabeledSystem( + "amber/corr/dp_amber_mask/C6EP0H11HW192O6OW96P1", fmt="deepmd/npy" + ).remove_atom_names("EP") + self.system_2 = dpdata.LabeledSystem( + "amber/corr/dataset/C6H11HW192O6OW96P1", fmt="deepmd/npy" + ) + self.places = 5 + self.e_places = 4 + self.f_places = 6 + self.v_places = 6 + + +if __name__ == "__main__": + unittest.main() diff --git a/tests/test_remove_outlier.py b/tests/test_remove_outlier.py new file mode 100644 index 000000000..c08de0bf4 --- /dev/null +++ b/tests/test_remove_outlier.py @@ -0,0 +1,56 @@ +from __future__ import annotations + +import unittest + +import numpy as np +from comp_sys import CompLabeledSys +from context import dpdata + + +class TestRemoveOutlier(unittest.TestCase, CompLabeledSys): + @classmethod + def setUpClass(cls): + system = dpdata.LabeledSystem( + data={ + "atom_names": ["H"], + "atom_numbs": [1], + "atom_types": np.zeros((1,), dtype=int), + "coords": np.zeros((100, 1, 3), dtype=np.float32), + "cells": np.zeros((100, 3, 3), dtype=np.float32), + "orig": np.zeros(3, dtype=np.float32), + "nopbc": True, + "energies": np.zeros((100,), dtype=np.float32), + "forces": np.zeros((100, 1, 3), dtype=np.float32), + } + ) + system.data["energies"][0] = 100.0 + cls.system_1 = system.remove_outlier() + cls.system_2 = system[1:] + cls.places = 6 + cls.e_places = 6 + cls.f_places = 6 + cls.v_places = 6 + + +class TestRemoveOutlierStdZero(unittest.TestCase, CompLabeledSys): + @classmethod + def setUpClass(cls): + system = dpdata.LabeledSystem( + data={ + "atom_names": ["H"], + "atom_numbs": [1], + "atom_types": np.zeros((1,), dtype=int), + "coords": np.zeros((100, 1, 3), dtype=np.float32), + "cells": np.zeros((100, 3, 3), dtype=np.float32), + "orig": np.zeros(3, dtype=np.float32), + "nopbc": True, + "energies": np.zeros((100,), dtype=np.float32), + "forces": np.zeros((100, 1, 3), dtype=np.float32), + } + ) + cls.system_1 = system.remove_outlier() + cls.system_2 = system + cls.places = 6 + cls.e_places = 6 + cls.f_places = 6 + cls.v_places = 6 diff --git a/tests/test_remove_pbc.py b/tests/test_remove_pbc.py index ea2fc2202..7770b6fd8 100644 --- a/tests/test_remove_pbc.py +++ b/tests/test_remove_pbc.py @@ -1,25 +1,33 @@ -import os -import numpy as np +from __future__ import annotations + import unittest + +import numpy as np from context import dpdata -class TestRemovePBC(unittest.TestCase): +class TestRemovePBC(unittest.TestCase): def test_remove(self): - coords = np.array([[[-1, -1, 2], [-1,-1,-3], [-1,-1, 7]], - [[ 3, -1, 3], [-1,-1, 3], [ 7,-1, 3]]], dtype = float) - cogs = np.average(coords, axis = 1) - data = {'atom_names' : ['A', 'B'], - 'atom_numbs' : [1, 2], - 'atom_types' : np.array([1, 0, 1], dtype = int), - 'orig': np.array([0, 0, 0]), - 'coords': coords, - 'cells': np.random.random([2, 3, 3]), + coords = np.array( + [ + [[-1, -1, 2], [-1, -1, -3], [-1, -1, 7]], + [[3, -1, 3], [-1, -1, 3], [7, -1, 3]], + ], + dtype=float, + ) + cogs = np.average(coords, axis=1) + data = { + "atom_names": ["A", "B"], + "atom_numbs": [1, 2], + "atom_types": np.array([1, 0, 1], dtype=int), + "orig": np.array([0, 0, 0]), + "coords": coords, + "cells": np.random.random([2, 3, 3]), } - sys = dpdata.System(data = data) + sys = dpdata.System(data=data) proct = 9.0 - - mol_size = np.array([5, 4], dtype = float) + + mol_size = np.array([5, 4], dtype=float) cell_size = (mol_size + proct) * 2.0 sys.remove_pbc(proct) @@ -28,10 +36,16 @@ def test_remove(self): ref = cell_size[ff] * np.eye(3) for ii in range(3): for jj in range(3): - self.assertAlmostEqual(sys['cells'][ff][ii][jj], ref[ii][jj], msg = '%d %d %d' %(ff, ii, jj)) + self.assertAlmostEqual( + sys["cells"][ff][ii][jj], + ref[ii][jj], + msg="%d %d %d" % (ff, ii, jj), # noqa: UP031 + ) dists = [] for ii in range(sys.get_natoms()): for jj in range(3): - dists.append(np.abs(sys['coords'][ff][ii][jj])) - dists.append(np.abs(sys['cells'][ff][jj][jj] - sys['coords'][ff][ii][jj])) + dists.append(np.abs(sys["coords"][ff][ii][jj])) + dists.append( + np.abs(sys["cells"][ff][jj][jj] - sys["coords"][ff][ii][jj]) + ) self.assertAlmostEqual(np.min(dists), proct) diff --git a/tests/test_replace.py b/tests/test_replace.py index a8dd917b5..b91941374 100644 --- a/tests/test_replace.py +++ b/tests/test_replace.py @@ -1,34 +1,39 @@ -import os -import numpy as np +from __future__ import annotations + import unittest -from context import dpdata -from comp_sys import CompSys, IsPBC +from unittest.mock import patch -from unittest.mock import Mock -from unittest.mock import patch, MagicMock +import numpy as np +from comp_sys import CompSys, IsPBC +from context import dpdata -class ConstGenerator(object): +class ConstGenerator: def __init__(self): self.choice_generator = self.get_choice_generator() + def choice(self, a, size=None, replace=True, p=None): return next(self.choice_generator) @staticmethod def get_choice_generator(): - yield np.asarray([20, 6, 7, 22, 29, 2, 23, 10]) + yield np.asarray([20, 6, 7, 22, 29, 2, 23, 10]) + class TestReplace(unittest.TestCase, CompSys, IsPBC): - @patch('numpy.random') + @patch("numpy.random") def setUp(self, random_mock): random_mock.choice = ConstGenerator().choice - self.system_1 = dpdata.System('poscars/POSCAR.P42nmc',fmt='vasp/poscar') - self.system_1.replace('Hf', 'Zr', 8) + self.system_1 = dpdata.System("poscars/POSCAR.P42nmc", fmt="vasp/poscar") + self.system_1.replace("Hf", "Zr", 8) # print(self.system_1.data) - self.system_2 = dpdata.System('poscars/POSCAR.P42nmc.replace',fmt='vasp/poscar') + self.system_2 = dpdata.System( + "poscars/POSCAR.P42nmc.replace", fmt="vasp/poscar" + ) # print(self.system_2.data) self.places = 6 + # class TestReplicate123_not_change_origin(unittest.TestCase, CompSys, IsPBC): # def setUp (self) : # self.system_1 = dpdata.System('poscars/POSCAR.SiC',fmt='vasp/poscar') @@ -36,5 +41,5 @@ def setUp(self, random_mock): # self.system_2 = dpdata.System('poscars/POSCAR.SiC',fmt='vasp/poscar') # self.places = 6 -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() diff --git a/tests/test_replicate.py b/tests/test_replicate.py index 16ef8636b..ded164c17 100644 --- a/tests/test_replicate.py +++ b/tests/test_replicate.py @@ -1,22 +1,68 @@ -import os -import numpy as np +from __future__ import annotations + import unittest -from context import dpdata + +import numpy as np from comp_sys import CompSys, IsPBC +from context import dpdata + class TestReplicate123(unittest.TestCase, CompSys, IsPBC): - def setUp (self) : - system_1_origin = dpdata.System('poscars/POSCAR.SiC',fmt='vasp/poscar') - self.system_1 = system_1_origin.replicate((1,2,3,)) - self.system_2 = dpdata.System('poscars/POSCAR.SiC.replicate123',fmt='vasp/poscar') + def setUp(self): + system_1_origin = dpdata.System("poscars/POSCAR.SiC", fmt="vasp/poscar") + self.system_1 = system_1_origin.replicate( + ( + 1, + 2, + 3, + ) + ) + self.system_2 = dpdata.System( + "poscars/POSCAR.SiC.replicate123", fmt="vasp/poscar" + ) self.places = 6 + class TestReplicate123_not_change_origin(unittest.TestCase, CompSys, IsPBC): - def setUp (self) : - self.system_1 = dpdata.System('poscars/POSCAR.SiC',fmt='vasp/poscar') - self.system_1.replicate((1,2,3,)) - self.system_2 = dpdata.System('poscars/POSCAR.SiC',fmt='vasp/poscar') + def setUp(self): + self.system_1 = dpdata.System("poscars/POSCAR.SiC", fmt="vasp/poscar") + self.system_1.replicate( + ( + 1, + 2, + 3, + ) + ) + self.system_2 = dpdata.System("poscars/POSCAR.SiC", fmt="vasp/poscar") + self.places = 6 + + +class TestReplicateTriclinicBox(unittest.TestCase, CompSys, IsPBC): + def setUp(self): + self.system_1 = dpdata.System() + self.system_1.data["atom_names"] = ["foo", "bar"] + self.system_1.data["atom_types"] = np.array([1, 0], dtype=int) + self.system_1.data["atom_numbs"] = [1, 1] + self.system_1.data["cells"] = np.array( + [10, 0, 0, 0, 10, 0, 0, 0, 10], dtype=float + ).reshape(1, 3, 3) + self.system_1.data["coords"] = np.array( + [0, 0, 0, 0, 0, 1], dtype=float + ).reshape(1, 2, 3) + self.system_1 = self.system_1.replicate([2, 1, 1]) + + self.system_2 = dpdata.System() + self.system_2.data["atom_names"] = ["foo", "bar"] + self.system_2.data["atom_types"] = np.array([1, 1, 0, 0], dtype=int) + self.system_2.data["atom_numbs"] = [2, 2] + self.system_2.data["cells"] = np.array( + [20, 0, 0, 0, 10, 0, 0, 0, 10], dtype=float + ).reshape(1, 3, 3) + self.system_2.data["coords"] = np.array( + [0, 0, 0, 10, 0, 0, 0, 0, 1, 10, 0, 1], dtype=float + ).reshape(1, 4, 3) self.places = 6 -if __name__ == '__main__': + +if __name__ == "__main__": unittest.main() diff --git a/tests/test_shuffle.py b/tests/test_shuffle.py index aa2d7a7e3..3ac33c2f5 100644 --- a/tests/test_shuffle.py +++ b/tests/test_shuffle.py @@ -1,11 +1,16 @@ +from __future__ import annotations + import unittest -from context import dpdata + from comp_sys import CompLabeledSys, IsPBC +from context import dpdata + class TestDeepmdLoadRaw(unittest.TestCase, CompLabeledSys, IsPBC): - def setUp (self) : - original_system = dpdata.LabeledSystem('poscars/OUTCAR.h2o.md', - fmt = 'vasp/outcar') + def setUp(self): + original_system = dpdata.LabeledSystem( + "poscars/OUTCAR.h2o.md", fmt="vasp/outcar" + ) original_system += original_system original_system += original_system original_system += original_system diff --git a/tests/test_siesta_aiMD_output.py b/tests/test_siesta_aiMD_output.py index d66b19624..4dcb04453 100644 --- a/tests/test_siesta_aiMD_output.py +++ b/tests/test_siesta_aiMD_output.py @@ -1,95 +1,162 @@ -import os -import numpy as np +from __future__ import annotations + import unittest + +import numpy as np from context import dpdata class TestSIESTASinglePointEnergy: def test_atom_names(self): - self.assertEqual(self.system.data['atom_names'], ['Si']) + self.assertEqual(self.system.data["atom_names"], ["Si"]) def test_atom_numbs(self): - self.assertEqual(self.system.data['atom_numbs'], [64]) + self.assertEqual(self.system.data["atom_numbs"], [64]) def test_atom_types(self): - ref_type = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \ - 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] + ref_type = [ + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + ] ref_type = np.array(ref_type) for ii in range(ref_type.shape[0]): # print(self.system.data['atom_types'][0][ii]) - self.assertAlmostEqual(self.system.data['atom_types'][ii], ref_type[ii]) + self.assertAlmostEqual(self.system.data["atom_types"][ii], ref_type[ii]) def test_cell(self): - fp = open('siesta/aimd/cell') + fp = open("siesta/aimd/cell") ref_cell = [] for ii in fp: for jj in ii.split(): ref_cell.append(float(jj)) fp.close() - cells = self.system.data['cells'].flatten() + cells = self.system.data["cells"].flatten() idx = 0 for ii in range(len(cells)): self.assertAlmostEqual(cells[ii], float(ref_cell[ii])) def test_coord(self): - fp = open('siesta/aimd/coord') + fp = open("siesta/aimd/coord") ref_coord = [] for ii in fp: for jj in ii.split(): ref_coord.append(float(jj)) fp.close() - coords = self.system.data['coords'].flatten() + coords = self.system.data["coords"].flatten() for ii in range(len(coords)): self.assertAlmostEqual(coords[ii], float(ref_coord[ii])) def test_force(self): eV = 1 angstrom = 1 - fp = open('siesta/aimd/force') + fp = open("siesta/aimd/force") ref_force = [] for ii in fp: for jj in ii.split(): ref_force.append(float(jj)) fp.close() - forces = self.system.data['forces'].flatten() + forces = self.system.data["forces"].flatten() for ii in range(len(forces)): self.assertAlmostEqual(forces[ii], float(ref_force[ii])) def test_viriale(self): toViri = 1 vol = 1308.4268 - fp = open('siesta/aimd/virial') + fp = open("siesta/aimd/virial") ref_virial = [] for ii in fp: for jj in ii.split(): ref_virial.append(float(jj)) fp.close() - virials = self.system.data['virials'].flatten() + virials = self.system.data["virials"].flatten() for ii in range(len(virials)): self.assertAlmostEqual(virials[ii], float(ref_virial[ii]) * toViri * vol) def test_energy(self): eV = 1 - fp = open('siesta/aimd/energy') + fp = open("siesta/aimd/energy") ref_energy = [] for ii in fp: for jj in ii.split(): ref_energy.append(float(jj)) fp.close() - energy = self.system.data['energies'] + energy = self.system.data["energies"] for ii in range(len(energy)): self.assertAlmostEqual(energy[ii], ref_energy[ii]) class TestAimdSIESTALabeledOutput(unittest.TestCase, TestSIESTASinglePointEnergy): - def setUp(self): - self.system = dpdata.LabeledSystem('siesta/aimd/output', fmt='siesta/aiMD_output') + self.system = dpdata.LabeledSystem( + "siesta/aimd/output", fmt="siesta/aiMD_output" + ) # self.system.data = dpdata.siesta.output.obtain_frame('siesta/siesta_output') -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() diff --git a/tests/test_siesta_output.py b/tests/test_siesta_output.py index 27e613513..c649f7d0e 100644 --- a/tests/test_siesta_output.py +++ b/tests/test_siesta_output.py @@ -1,69 +1,74 @@ -import os -import numpy as np +from __future__ import annotations + import unittest + +import numpy as np from context import dpdata + class TestSIESTASinglePointEnergy: - def test_atom_names(self) : - self.assertEqual(self.system.data['atom_names'], ['H','C']) - def test_atom_numbs(self) : - self.assertEqual(self.system.data['atom_numbs'], [4, 1]) - def test_atom_types(self) : - ref_type = [0,0,0,0,1] + def test_atom_names(self): + self.assertEqual(self.system.data["atom_names"], ["H", "C"]) + + def test_atom_numbs(self): + self.assertEqual(self.system.data["atom_numbs"], [4, 1]) + + def test_atom_types(self): + ref_type = [0, 0, 0, 0, 1] ref_type = np.array(ref_type) - for ii in range(ref_type.shape[0]) : + for ii in range(ref_type.shape[0]): # print(self.system.data['atom_types'][0][ii]) - self.assertAlmostEqual(self.system.data['atom_types'][ii], ref_type[ii]) + self.assertAlmostEqual(self.system.data["atom_types"][ii], ref_type[ii]) - def test_cell(self) : - fp = open('siesta/scf/ref_cell') + def test_cell(self): + fp = open("siesta/scf/ref_cell") cell = [] - for ii in fp : + for ii in fp: for jj in ii.split(): cell.append(float(jj)) cell = np.array(cell) # print(cell) fp.close() - res = self.system.data['cells'][0].flatten() + res = self.system.data["cells"][0].flatten() for ii in range(len(cell)): self.assertAlmostEqual(res[ii], cell[ii]) - def test_coord(self) : - fp = open('siesta/scf/ref_coord') + def test_coord(self): + fp = open("siesta/scf/ref_coord") coord = [] for ii in fp: for jj in ii.split(): coord.append(float(jj)) coord = np.array(coord) fp.close() - res = self.system.data['coords'][0].flatten() - for ii in range(len(coord)) : + res = self.system.data["coords"][0].flatten() + for ii in range(len(coord)): self.assertAlmostEqual(res[ii], float(coord[ii])) - def test_force(self) : + def test_force(self): eV = 1 angstrom = 1 - fp = open('siesta/scf/ref_force') + fp = open("siesta/scf/ref_force") force = [] for ii in fp: for jj in ii.split(): force.append(float(jj)) force = np.array(force) fp.close() - res = self.system.data['forces'][0].flatten() + res = self.system.data["forces"][0].flatten() for ii in range(len(force)): self.assertAlmostEqual(res[ii], float(force[ii])) - def test_viriale(self) : + def test_viriale(self): toViri = 1 - fp = open('siesta/scf/ref_cell') + fp = open("siesta/scf/ref_cell") cell = [] for ii in fp: for jj in ii.split(): cell.append(float(jj)) cell = np.array(cell) - cells = cell.reshape(3,3) + cells = cell.reshape(3, 3) fp.close() toVol = [] @@ -71,28 +76,29 @@ def test_viriale(self) : ### calucate vol toVol.append(np.linalg.det(cells)) - fp = open('siesta/scf/ref_virial') + fp = open("siesta/scf/ref_virial") virial = [] for ii in fp: for jj in ii.split(): virial.append(float(jj) * toViri * toVol[0]) virial = np.array(virial) fp.close() - res = self.system.data['virials'][0].flatten() + res = self.system.data["virials"][0].flatten() for ii in range(len(virial)): self.assertAlmostEqual(res[ii], float(virial[ii])) - def test_energy(self) : + def test_energy(self): eV = 1 ref_energy = -219.1640 - self.assertAlmostEqual(self.system.data['energies'][0], ref_energy*eV) + self.assertAlmostEqual(self.system.data["energies"][0], ref_energy * eV) class TestSIESTALabeledOutput(unittest.TestCase, TestSIESTASinglePointEnergy): - def setUp(self): - self.system = dpdata.LabeledSystem('siesta/scf/siesta_output', fmt = 'siesta/output') + self.system = dpdata.LabeledSystem( + "siesta/scf/siesta_output", fmt="siesta/output" + ) -if __name__ == '__main__': - unittest.main() +if __name__ == "__main__": + unittest.main() diff --git a/tests/test_split_dataset.py b/tests/test_split_dataset.py new file mode 100644 index 000000000..ac0960cfe --- /dev/null +++ b/tests/test_split_dataset.py @@ -0,0 +1,27 @@ +from __future__ import annotations + +import unittest + +import numpy as np +from context import dpdata + + +class TestSplitDataset(unittest.TestCase): + def setUp(self): + self.systems = dpdata.MultiSystems() + sing_sys = dpdata.LabeledSystem("poscars/OUTCAR.h2o.md", fmt="vasp/outcar") + for ii in range(10): + self.systems.append(sing_sys.copy()) + + def test_split_dataset(self): + train, test, test_idx = self.systems.train_test_split(0.2) + self.assertEqual( + train.get_nframes(), int(np.floor(self.systems.get_nframes() * 0.8)) + ) + self.assertEqual( + test.get_nframes(), int(np.floor(self.systems.get_nframes() * 0.2)) + ) + self.assertEqual( + sum([np.count_nonzero(x) for x in test_idx.values()]), + int(np.floor(self.systems.get_nframes() * 0.2)), + ) diff --git a/tests/test_sqm_driver.py b/tests/test_sqm_driver.py new file mode 100644 index 000000000..d7c0da73b --- /dev/null +++ b/tests/test_sqm_driver.py @@ -0,0 +1,36 @@ +from __future__ import annotations + +import shutil +import unittest + +import numpy as np +from comp_sys import CompSys, IsNoPBC +from context import dpdata + + +@unittest.skipIf(shutil.which("sqm") is None, "sqm is not installed") +class TestSQMdriver(unittest.TestCase, CompSys, IsNoPBC): + """Test sqm with a hydrogen ion.""" + + @classmethod + def setUpClass(cls): + cls.system_1 = dpdata.System( + data={ + "atom_names": ["H"], + "atom_numbs": [1], + "atom_types": np.zeros((1,), dtype=int), + "coords": np.zeros((1, 1, 3), dtype=np.float32), + "cells": np.zeros((1, 3, 3), dtype=np.float32), + "orig": np.zeros(3, dtype=np.float32), + "nopbc": True, + } + ) + cls.system_2 = cls.system_1.predict(theory="DFTB3", charge=1, driver="sqm") + cls.places = 6 + + def test_energy(self): + self.assertAlmostEqual(self.system_2["energies"].ravel()[0], 6.549447) + + def test_forces(self): + forces = self.system_2["forces"] + np.testing.assert_allclose(forces, np.zeros_like(forces)) diff --git a/tests/test_stat.py b/tests/test_stat.py new file mode 100644 index 000000000..863cea6c6 --- /dev/null +++ b/tests/test_stat.py @@ -0,0 +1,33 @@ +from __future__ import annotations + +import unittest + +from context import dpdata + + +class TestStat(unittest.TestCase): + def test_errors(self): + system1 = dpdata.LabeledSystem( + "gaussian/methane.gaussianlog", fmt="gaussian/log" + ) + system2 = dpdata.LabeledSystem("amber/sqm_opt.out", fmt="sqm/out") + + e = dpdata.stat.Errors(system1, system2) + self.assertAlmostEqual(e.e_mae, 1014.7946598792427, 6) + self.assertAlmostEqual(e.e_rmse, 1014.7946598792427, 6) + self.assertAlmostEqual(e.f_mae, 0.004113640526088011, 6) + self.assertAlmostEqual(e.f_rmse, 0.005714011247538185, 6) + + def test_multi_errors(self): + system1 = dpdata.MultiSystems( + dpdata.LabeledSystem("gaussian/methane.gaussianlog", fmt="gaussian/log") + ) + system2 = dpdata.MultiSystems( + dpdata.LabeledSystem("amber/sqm_opt.out", fmt="sqm/out") + ) + + e = dpdata.stat.MultiErrors(system1, system2) + self.assertAlmostEqual(e.e_mae, 1014.7946598792427, 6) + self.assertAlmostEqual(e.e_rmse, 1014.7946598792427, 6) + self.assertAlmostEqual(e.f_mae, 0.004113640526088011, 6) + self.assertAlmostEqual(e.f_rmse, 0.005714011247538185, 6) diff --git a/tests/test_system_append.py b/tests/test_system_append.py index a166398ba..7c325113f 100644 --- a/tests/test_system_append.py +++ b/tests/test_system_append.py @@ -1,23 +1,25 @@ -import os -import numpy as np +from __future__ import annotations + import unittest + +import numpy as np +from comp_sys import CompLabeledSys, IsNoPBC, IsPBC from context import dpdata -from comp_sys import CompSys -from comp_sys import CompLabeledSys -from comp_sys import IsPBC, IsNoPBC class TestFailedAppend(unittest.TestCase): def test_failed_append(self): - sys1 = dpdata.System('poscars/POSCAR.h2o.md', fmt='vasp/poscar') - sys2 = dpdata.System('poscars/POSCAR.h4o3', fmt='vasp/poscar') + sys1 = dpdata.System("poscars/POSCAR.h2o.md", fmt="vasp/poscar") + sys2 = dpdata.System("poscars/POSCAR.h4o3", fmt="vasp/poscar") with self.assertRaises(Exception) as c: sys1.append(sys2) - self.assertTrue("systems with inconsistent formula could not be append" in str(c.exception)) + self.assertTrue( + "systems with inconsistent formula could not be append" in str(c.exception) + ) class TestVaspXmlAppend(unittest.TestCase, CompLabeledSys, IsPBC): - def setUp (self) : + def setUp(self): self.places = 6 # rotated vasp computation, subject to numerical error self.e_places = 6 @@ -26,26 +28,33 @@ def setUp (self) : begin = 2 end = 10 step = 3 - self.system_1 = dpdata.LabeledSystem('poscars/vasprun.h2o.md.10.xml') - self.system_2 = dpdata.LabeledSystem('poscars/vasprun.h2o.md.10.xml') + self.system_1 = dpdata.LabeledSystem("poscars/vasprun.h2o.md.10.xml") + self.system_2 = dpdata.LabeledSystem("poscars/vasprun.h2o.md.10.xml") self.system_1.append(self.system_2) - + self.system_1 = self.system_1.sub_system([0, 12, 4, 16, 8]) - self.system_2 = dpdata.LabeledSystem('poscars/vasprun.h2o.md.10.xml').sub_system(np.arange(0,10,2)) + self.system_2 = dpdata.LabeledSystem( + "poscars/vasprun.h2o.md.10.xml" + ).sub_system(np.arange(0, 10, 2)) class TestDifferentOrderAppend(unittest.TestCase, CompLabeledSys, IsNoPBC): - def setUp (self) : + def setUp(self): self.places = 6 self.e_places = 6 self.f_places = 6 self.v_places = 6 - self.system_1 = dpdata.LabeledSystem('gaussian/methane.gaussianlog', fmt='gaussian/log') - system_2 = dpdata.LabeledSystem('gaussian/methane_reordered.gaussianlog', fmt='gaussian/log') + self.system_1 = dpdata.LabeledSystem( + "gaussian/methane.gaussianlog", fmt="gaussian/log" + ) + system_2 = dpdata.LabeledSystem( + "gaussian/methane_reordered.gaussianlog", fmt="gaussian/log" + ) self.system_1.append(system_2) - + self.system_2 = self.system_1.sub_system([0, 0]) -if __name__ == '__main__': + +if __name__ == "__main__": unittest.main() diff --git a/tests/test_system_apply_pbc.py b/tests/test_system_apply_pbc.py index 123141951..22dab3baa 100644 --- a/tests/test_system_apply_pbc.py +++ b/tests/test_system_apply_pbc.py @@ -1,30 +1,35 @@ -import os -import numpy as np +from __future__ import annotations + import unittest + +import numpy as np from context import dpdata -class TestPBC(unittest.TestCase) : - def test_pbc(self) : + +class TestPBC(unittest.TestCase): + def test_pbc(self): nframes = 10 natoms = 20 data = {} - data['coords'] = np.random.random([nframes, natoms, 3]) + [5, 5, 5] - data['cells'] = np.tile(10 * np.eye(3), [nframes, 1, 1]) - data['cells'] += np.random.random([nframes, 3, 3]) + data["coords"] = np.random.random([nframes, natoms, 3]) + [5, 5, 5] + data["cells"] = np.tile(10 * np.eye(3), [nframes, 1, 1]) + data["cells"] += np.random.random([nframes, 3, 3]) shift = 20 * (np.random.random([nframes, natoms, 3]) - 0.5) shift = shift.astype(int) - bk_coord = np.copy(data['coords']) - data['coords'] += np.matmul(shift, data['cells']) + bk_coord = np.copy(data["coords"]) + data["coords"] += np.matmul(shift, data["cells"]) sys = dpdata.System() sys.data = data sys.apply_pbc() - for ii in range(nframes) : - for jj in range(natoms) : - for dd in range(3) : - self.assertAlmostEqual(sys['coords'][ii][jj][dd], - bk_coord[ii][jj][dd], - msg = 'coord[%d][%d][%d] failed' % (ii,jj,dd)) - -if __name__ == '__main__': - unittest.main() + for ii in range(nframes): + for jj in range(natoms): + for dd in range(3): + self.assertAlmostEqual( + sys["coords"][ii][jj][dd], + bk_coord[ii][jj][dd], + msg="coord[%d][%d][%d] failed" % (ii, jj, dd), # noqa: UP031 + ) + +if __name__ == "__main__": + unittest.main() diff --git a/tests/test_system_set_type.py b/tests/test_system_set_type.py index b8004a35c..d8362ec7b 100644 --- a/tests/test_system_set_type.py +++ b/tests/test_system_set_type.py @@ -1,41 +1,37 @@ -import os -import numpy as np +from __future__ import annotations + import unittest -from context import dpdata import numpy as np +from context import dpdata class TestSetAtomTypes(unittest.TestCase): - def setUp (self) : - self.system_1 = dpdata.LabeledSystem('poscars/vasprun.h2o.md.10.xml') + def setUp(self): + self.system_1 = dpdata.LabeledSystem("poscars/vasprun.h2o.md.10.xml") self.type_1 = self.system_1.get_atom_types() - self.system_types = np.array([0,0,1,1,1,1]) - self.type_2 = self.system_1.map_atom_types(["H","C","O"]) - self.type_3 = self.system_1.map_atom_types({"H":2,"C":1,"O":3}) + self.system_types = np.array([0, 0, 1, 1, 1, 1]) + self.type_2 = self.system_1.map_atom_types(["H", "C", "O"]) + self.type_3 = self.system_1.map_atom_types({"H": 2, "C": 1, "O": 3}) - def test_types_func_1(self): - atom_types=np.array([2,2,0,0,0,0]) - atom_types_system_2=self.type_2 - atom_types_system_1=self.type_1 - for d0 in range(3) : - self.assertEqual(atom_types[d0], - atom_types_system_2[d0]) - for d0 in range(3) : - self.assertEqual(self.system_types[d0], - atom_types_system_1[d0]) + atom_types = np.array([2, 2, 0, 0, 0, 0]) + atom_types_system_2 = self.type_2 + atom_types_system_1 = self.type_1 + for d0 in range(3): + self.assertEqual(atom_types[d0], atom_types_system_2[d0]) + for d0 in range(3): + self.assertEqual(self.system_types[d0], atom_types_system_1[d0]) def test_types_func_2(self): - atom_types=np.array([3,3,2,2,2,2]) - atom_types_system_3=self.type_3 - atom_types_system_1=self.type_1 - for d0 in range(3) : - self.assertEqual(atom_types[d0], - atom_types_system_3[d0]) - for d0 in range(3) : - self.assertEqual(self.system_types[d0], - atom_types_system_1[d0]) - -if __name__ == '__main__': + atom_types = np.array([3, 3, 2, 2, 2, 2]) + atom_types_system_3 = self.type_3 + atom_types_system_1 = self.type_1 + for d0 in range(3): + self.assertEqual(atom_types[d0], atom_types_system_3[d0]) + for d0 in range(3): + self.assertEqual(self.system_types[d0], atom_types_system_1[d0]) + + +if __name__ == "__main__": unittest.main() diff --git a/tests/test_to_ase.py b/tests/test_to_ase.py index 1cd7200a9..09b830baa 100644 --- a/tests/test_to_ase.py +++ b/tests/test_to_ase.py @@ -1,29 +1,54 @@ +from __future__ import annotations + import os -import numpy as np import unittest -from context import dpdata + from comp_sys import CompSys, IsPBC +from context import dpdata + try: - from ase import Atoms - from ase.io import write - exist_module=True -except: - exist_module=False + from ase.io import write +except ModuleNotFoundError: + exist_module = False +else: + exist_module = True + -@unittest.skipIf(not exist_module,"skip test_ase") +@unittest.skipIf(not exist_module, "skip test_ase") class TestASE(unittest.TestCase, CompSys, IsPBC): - - def setUp(self): + def setUp(self): system_1 = dpdata.System() - system_1.from_lammps_lmp(os.path.join('poscars', 'conf.lmp'), type_map = ['O', 'H']) - write('tmp.POSCAR',system_1.to_ase_structure()[0],vasp5=True) - self.system_1=system_1 - self.system_2=dpdata.System('tmp.POSCAR') + system_1.from_lammps_lmp( + os.path.join("poscars", "conf.lmp"), type_map=["O", "H"] + ) + write("tmp.POSCAR", system_1.to_ase_structure()[0], vasp5=True) + self.system_1 = system_1 + self.system_2 = dpdata.System("tmp.POSCAR") self.places = 6 self.e_places = 6 self.f_places = 6 self.v_places = 6 -if __name__ == '__main__': + +@unittest.skipIf(not exist_module, "skip test_ase") +class TestFromASE(unittest.TestCase, CompSys, IsPBC): + """Test ASEStructureFormat.from_system.""" + + def setUp(self): + system_1 = dpdata.System() + system_1.from_lammps_lmp( + os.path.join("poscars", "conf.lmp"), type_map=["O", "H"] + ) + atoms = system_1.to_ase_structure()[0] + self.system_1 = system_1 + self.system_2 = dpdata.System(atoms, fmt="ase/structure") + # assign the same type_map + self.system_2.sort_atom_names(type_map=self.system_1.get_atom_names()) + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 6 + + +if __name__ == "__main__": unittest.main() - diff --git a/tests/test_to_list.py b/tests/test_to_list.py index e4c83cff3..998f12650 100644 --- a/tests/test_to_list.py +++ b/tests/test_to_list.py @@ -1,13 +1,14 @@ -import os -import numpy as np +from __future__ import annotations + import unittest -from context import dpdata + from comp_sys import CompLabeledSys, IsPBC +from context import dpdata + class TestToList(unittest.TestCase, CompLabeledSys, IsPBC): - def setUp (self) : - system = dpdata.LabeledSystem('poscars/OUTCAR.h2o.md', - fmt = 'vasp/outcar') + def setUp(self): + system = dpdata.LabeledSystem("poscars/OUTCAR.h2o.md", fmt="vasp/outcar") self.system_1 = system.sub_system([2]) self.system_2 = system.to_list()[2] self.places = 6 @@ -16,5 +17,5 @@ def setUp (self) : self.v_places = 4 -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() diff --git a/tests/test_to_pymatgen.py b/tests/test_to_pymatgen.py index 5922828b4..72d1b27ad 100644 --- a/tests/test_to_pymatgen.py +++ b/tests/test_to_pymatgen.py @@ -1,28 +1,34 @@ +from __future__ import annotations + import os -import numpy as np import unittest -from context import dpdata + from comp_sys import CompSys, IsPBC +from context import dpdata + try: - from pymatgen import Structure - exist_module=True -except: - exist_module=False + from pymatgen.core import Structure # noqa: F401 + + exist_module = True +except Exception: + exist_module = False -@unittest.skipIf(not exist_module,"skip pymatgen") + +@unittest.skipIf(not exist_module, "skip pymatgen") class TestPymatgen(unittest.TestCase, CompSys, IsPBC): - - def setUp(self): + def setUp(self): system_1 = dpdata.System() - system_1.from_lammps_lmp(os.path.join('poscars', 'conf.lmp'), type_map = ['O', 'H']) - system_1.to_pymatgen_structure()[0].to('poscar','tmp.POSCAR') - self.system_1=system_1 - self.system_2=dpdata.System('tmp.POSCAR') + system_1.from_lammps_lmp( + os.path.join("poscars", "conf.lmp"), type_map=["O", "H"] + ) + system_1.to_pymatgen_structure()[0].to(filename="tmp.POSCAR", fmt="poscar") + self.system_1 = system_1 + self.system_2 = dpdata.System("tmp.POSCAR") self.places = 6 self.e_places = 6 self.f_places = 6 self.v_places = 6 -if __name__ == '__main__': + +if __name__ == "__main__": unittest.main() - diff --git a/tests/test_to_pymatgen_entry.py b/tests/test_to_pymatgen_entry.py index ef7cb942f..dfdeb4680 100644 --- a/tests/test_to_pymatgen_entry.py +++ b/tests/test_to_pymatgen_entry.py @@ -1,29 +1,35 @@ +from __future__ import annotations + import os -import numpy as np import unittest + from context import dpdata -from comp_sys import CompSys, IsPBC -from monty.serialization import loadfn +from monty.serialization import loadfn # noqa: TID253 + try: - from pymatgen.entries.computed_entries import ComputedStructureEntry - exist_module=True -except: - exist_module=False + from pymatgen.entries.computed_entries import ComputedStructureEntry # noqa: F401 + + exist_module = True +except Exception: + exist_module = False -@unittest.skipIf(not exist_module,"skip pymatgen") + +@unittest.skipIf(not exist_module, "skip pymatgen") class TestPymatgen(unittest.TestCase): - - def test(self): - ls1= dpdata.LabeledSystem(os.path.join('poscars', 'OUTCAR.ch4.1step'),fmt='OUTCAR') - entry1=ls1.to_pymatgen_ComputedStructureEntry() - self.assertEqual(entry1,[]) - ls2= dpdata.LabeledSystem(os.path.join('poscars', 'OUTCAR.h2o.md.10'),fmt='OUTCAR') - entry2=ls2.to_pymatgen_ComputedStructureEntry() - self.assertEqual(len(entry2),10) - last_entry=loadfn("computed_structure_entry.json") - self.assertEqual(last_entry.as_dict(),entry2[-1].as_dict()) - - -if __name__ == '__main__': + def test(self): + ls1 = dpdata.LabeledSystem( + os.path.join("poscars", "OUTCAR.ch4.1step"), fmt="OUTCAR" + ) + entry1 = ls1.to_pymatgen_ComputedStructureEntry() + self.assertEqual(entry1, []) + ls2 = dpdata.LabeledSystem( + os.path.join("poscars", "OUTCAR.h2o.md.10"), fmt="OUTCAR" + ) + entry2 = ls2.to_pymatgen_ComputedStructureEntry() + self.assertEqual(len(entry2), 10) + last_entry = loadfn("computed_structure_entry.json") + self.assertEqual(last_entry.as_dict(), entry2[-1].as_dict()) + + +if __name__ == "__main__": unittest.main() - diff --git a/tests/test_type_map.py b/tests/test_type_map.py index 26c01dabb..92d25adac 100644 --- a/tests/test_type_map.py +++ b/tests/test_type_map.py @@ -1,39 +1,42 @@ +from __future__ import annotations + import unittest -from context import dpdata from itertools import permutations +from context import dpdata -class TestTypeMap(): + +class TestTypeMap: def test_check_type_map(self): # read atom names system = dpdata.LabeledSystem(self.fn, fmt=self.fmt) - atom_names = system['atom_names'] + atom_names = system["atom_names"] for type_map in permutations(atom_names, len(atom_names)): type_map = list(type_map) system.check_type_map(type_map=type_map) - self.assertEqual(type_map, system['atom_names']) - + self.assertEqual(type_map, system["atom_names"]) + def test_type_map_is_superset(self): system = dpdata.LabeledSystem(self.fn, fmt=self.fmt) - atom_names = system['atom_names'] + ["X"] + atom_names = system["atom_names"] + ["X"] for type_map in permutations(atom_names, len(atom_names)): type_map = list(type_map) system = dpdata.LabeledSystem(self.fn, fmt=self.fmt) system.check_type_map(type_map=type_map) - self.assertEqual(type_map, system['atom_names']) + self.assertEqual(type_map, system["atom_names"]) class TestTypeMap1(TestTypeMap, unittest.TestCase): def setUp(self): - self.fn = 'gaussian/methane.gaussianlog' - self.fmt = 'gaussian/log' + self.fn = "gaussian/methane.gaussianlog" + self.fmt = "gaussian/log" class TestTypeMap2(TestTypeMap, unittest.TestCase): def setUp(self): - self.fn = 'cp2k/cp2k_output' - self.fmt = 'cp2k/output' + self.fn = "cp2k/cp2k_normal_output/cp2k_output" + self.fmt = "cp2k/output" -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() diff --git a/tests/test_vasp_outcar.py b/tests/test_vasp_outcar.py index ff591af4d..68856877c 100644 --- a/tests/test_vasp_outcar.py +++ b/tests/test_vasp_outcar.py @@ -1,27 +1,37 @@ -import os -import numpy as np +from __future__ import annotations + import unittest -from context import dpdata + +import numpy as np from comp_sys import CompLabeledSys, IsPBC +from context import dpdata + +from dpdata.utils import uniq_atom_names + class TestVaspOUTCAR(unittest.TestCase, CompLabeledSys, IsPBC): - def setUp (self) : + def setUp(self): self.system_1 = dpdata.LabeledSystem() - self.system_1.from_vasp_xml('poscars/vasprun.h2o.md.xml') + self.system_1.from_vasp_xml("poscars/vasprun.h2o.md.xml") self.system_2 = dpdata.LabeledSystem() - self.system_2.from_vasp_outcar('poscars/OUTCAR.h2o.md') + self.system_2.from_vasp_outcar("poscars/OUTCAR.h2o.md") self.places = 6 self.e_places = 6 self.f_places = 6 self.v_places = 4 + class TestVaspOUTCARTypeMap(unittest.TestCase, CompLabeledSys, IsPBC): def setUp(self): - sys0 = dpdata.LabeledSystem('poscars/OUTCAR.ch4.unconverged', fmt = 'vasp/outcar') - sys0.data['atom_names'] = ['A', 'C', 'B', 'H', 'D'] - sys0.data['atom_numbs'] = [ 0, 1, 0, 4, 0] - sys0.data['atom_types'] = np.array([ 3, 3, 3, 3, 1], dtype = int) - sys1 = dpdata.LabeledSystem('poscars/OUTCAR.ch4.unconverged', fmt = 'vasp/outcar', type_map = ['A', 'C', 'B', 'H', 'D']) + sys0 = dpdata.LabeledSystem("poscars/OUTCAR.ch4.unconverged", fmt="vasp/outcar") + sys0.data["atom_names"] = ["A", "C", "B", "H", "D"] + sys0.data["atom_numbs"] = [0, 1, 0, 4, 0] + sys0.data["atom_types"] = np.array([3, 3, 3, 3, 1], dtype=int) + sys1 = dpdata.LabeledSystem( + "poscars/OUTCAR.ch4.unconverged", + fmt="vasp/outcar", + type_map=["A", "C", "B", "H", "D"], + ) self.system_1 = sys0 self.system_2 = sys1 self.places = 6 @@ -29,13 +39,18 @@ def setUp(self): self.f_places = 6 self.v_places = 6 + class TestVaspOUTCARSkip(unittest.TestCase, CompLabeledSys, IsPBC): - def setUp (self) : + def setUp(self): begin = 1 step = 3 end = 10 - self.system_1 = dpdata.LabeledSystem('poscars/OUTCAR.h2o.md.10', fmt = 'vasp/outcar', begin = begin, step = step) - self.system_2 = dpdata.LabeledSystem('poscars/OUTCAR.h2o.md.10', fmt = 'vasp/outcar').sub_system(np.arange(begin, end, step)) + self.system_1 = dpdata.LabeledSystem( + "poscars/OUTCAR.h2o.md.10", fmt="vasp/outcar", begin=begin, step=step + ) + self.system_2 = dpdata.LabeledSystem( + "poscars/OUTCAR.h2o.md.10", fmt="vasp/outcar" + ).sub_system(np.arange(begin, end, step)) self.places = 6 self.e_places = 6 self.f_places = 6 @@ -43,15 +58,91 @@ def setUp (self) : class TestVaspOUTCARVdw(unittest.TestCase, CompLabeledSys, IsPBC): - def setUp (self) : - self.system_1 = dpdata.LabeledSystem('poscars/OUTCAR.Ge.vdw', fmt = 'vasp/outcar') + def setUp(self): + self.system_1 = dpdata.LabeledSystem("poscars/OUTCAR.Ge.vdw", fmt="vasp/outcar") self.system_2 = dpdata.LabeledSystem() - self.system_2.from_vasp_xml('poscars/vasprun.Ge.vdw.xml') + self.system_2.from_vasp_xml("poscars/vasprun.Ge.vdw.xml") self.places = 5 self.e_places = 6 self.f_places = 6 self.v_places = 6 -if __name__ == '__main__': +class TestDuplicatedAtomNames(unittest.TestCase): + def test(self): + system = dpdata.LabeledSystem("poscars/6362_OUTCAR", fmt="vasp/outcar") + expected_types = [0, 1, 0, 1, 0, 0, 1, 0, 0, 1, 0, 0, 1, 1] + self.assertEqual(list(system["atom_types"]), expected_types) + self.assertEqual(system["atom_names"], ["B", "O"]) + self.assertEqual(system["atom_numbs"], [8, 6]) + + def test_type_map(self): + system = dpdata.LabeledSystem( + "poscars/6362_OUTCAR", fmt="vasp/outcar", type_map=["O", "B"] + ) + expected_types = [1, 0, 1, 0, 1, 1, 0, 1, 1, 0, 1, 1, 0, 0] + self.assertEqual(list(system["atom_types"]), expected_types) + self.assertEqual(system["atom_names"], ["O", "B"]) + self.assertEqual(system["atom_numbs"], [6, 8]) + + +class TestUniqAtomNames(unittest.TestCase): + def test(self): + data = {} + data["atom_names"] = ["O", "H", "O", "H"] + data["atom_types"] = np.array([0, 1, 2, 3, 3, 2, 1], dtype=int) + + data = uniq_atom_names(data) + self.assertEqual(list(data["atom_types"]), [0, 1, 0, 1, 1, 0, 1]) + self.assertEqual(list(data["atom_names"]), ["O", "H"]) + self.assertEqual(list(data["atom_numbs"]), [3, 4]) + + +class TestVaspOUTCARML(unittest.TestCase): + def test(self): + system1 = dpdata.LabeledSystem( + "poscars/OUTCAR.ch4.ml", fmt="vasp/outcar", ml=True + ) + system2 = dpdata.LabeledSystem( + "poscars/OUTCAR.ch4.ml", fmt="vasp/outcar", ml=False + ) + expected_types = [0, 0, 0, 0, 1] + self.assertEqual(list(system1["atom_types"]), expected_types) + self.assertEqual(system1["atom_names"], ["H", "C"]) + self.assertEqual(len(system1["energies"]), 10) + self.assertEqual(list(system2["atom_types"]), expected_types) + self.assertEqual(system2["atom_names"], ["H", "C"]) + self.assertEqual(len(system2["energies"]), 4) + + +class TestVaspOUTCARNWRITE0(unittest.TestCase): + def test(self): + # only the first and last frames that have forces are read + ss = dpdata.LabeledSystem("poscars/Ti-aimd-nwrite0/OUTCAR") + self.assertEqual(ss.get_nframes(), 2) + + +class TestVaspAtomNamesV6(unittest.TestCase): + def test(self): + # in vasp v6, the key TITEL is removed. check if the atom names + # are correctly parsed. + ss = dpdata.LabeledSystem("poscars/Ti-O-Ti-v6/OUTCAR") + self.assertEqual(ss.get_atom_names(), ["Ti", "O"]) + self.assertEqual(ss.get_atom_numbs(), [6, 2]) + np.testing.assert_equal(ss.get_atom_types(), [0, 0, 0, 1, 1, 0, 0, 0]) + + +class TestVaspOUTCARLongIonTypes(unittest.TestCase): + def test(self): + # vasp<=6.3 only print ions per type for the first 10 types of atoms + # raise exception when the bug is triggered. + with self.assertRaises(RuntimeError) as c: + ss = dpdata.LabeledSystem("poscars/outcar.longit/OUTCAR") + self.assertTrue( + "The number of the atom numbers per each type" in str(c.exception) + ) + self.assertTrue("does not match that of the atom types" in str(c.exception)) + + +if __name__ == "__main__": unittest.main() diff --git a/tests/test_vasp_poscar_dump.py b/tests/test_vasp_poscar_dump.py index 0e42e49dd..d55228117 100644 --- a/tests/test_vasp_poscar_dump.py +++ b/tests/test_vasp_poscar_dump.py @@ -1,49 +1,77 @@ +from __future__ import annotations + import os -import numpy as np import unittest + from context import dpdata -from poscars.poscar_ref_oh import TestPOSCARoh +from poscars.poscar_ref_oh import TestPOSCARoh + def myfilecmp(test, f0, f1): - with open(f0) as fp0 : + with open(f0) as fp0: with open(f1) as fp1: test.assertTrue(fp0.read() == fp1.read()) + class TestPOSCARDump(unittest.TestCase, TestPOSCARoh): - - def setUp(self): + def setUp(self): tmp_system = dpdata.System() # tmp_system.from_vasp_poscar(os.path.join('poscars', 'POSCAR.oh.d')) - tmp_system.from_lammps_lmp(os.path.join('poscars', 'conf.lmp'), type_map = ['O', 'H']) - tmp_system.to_vasp_poscar('tmp.POSCAR') + tmp_system.from_lammps_lmp( + os.path.join("poscars", "conf.lmp"), type_map=["O", "H"] + ) + tmp_system.to_vasp_poscar("tmp.POSCAR") self.system = dpdata.System() - self.system.from_vasp_poscar('tmp.POSCAR') + self.system.from_vasp_poscar("tmp.POSCAR") + class TestPOSCARDump1(unittest.TestCase, TestPOSCARoh): - - def setUp(self): + def setUp(self): tmp_system = dpdata.System() - tmp_system.from_vasp_poscar(os.path.join('poscars', 'POSCAR.oh.d')) + tmp_system.from_vasp_poscar(os.path.join("poscars", "POSCAR.oh.d")) # tmp_system.from_lammps_lmp(os.path.join('poscars', 'conf.lmp'), type_map = ['O', 'H']) - tmp_system.to_vasp_poscar('tmp.POSCAR') + tmp_system.to_vasp_poscar("tmp.POSCAR") self.system = dpdata.System() - self.system.from_vasp_poscar('tmp.POSCAR') + self.system.from_vasp_poscar("tmp.POSCAR") + + def test_dump_move_flags(self): + tmp_system = dpdata.System() + tmp_system.from_vasp_poscar(os.path.join("poscars", "POSCAR.oh.c")) + tmp_system.to_vasp_poscar("tmp.POSCAR") + self.system = dpdata.System() + self.system.from_vasp_poscar("tmp.POSCAR") + with open("tmp.POSCAR") as f: + content = f.read() + + stru_ref = """Cartesian + 0.0000000000 0.0000000000 0.0000000000 T T F + 1.2621856044 0.7018027835 0.5513883414 F F F +""" + self.assertTrue(stru_ref in content) + -class TestPOSCARSkipZeroAtomNumb(unittest.TestCase) : +class TestPOSCARSkipZeroAtomNumb(unittest.TestCase): def tearDown(self): - if os.path.isfile('POSCAR.tmp.1'): - os.remove('POSCAR.tmp.1') - if os.path.isfile('POSCAR.tmp.2'): - os.remove('POSCAR.tmp.2') + if os.path.isfile("POSCAR.tmp.1"): + os.remove("POSCAR.tmp.1") + if os.path.isfile("POSCAR.tmp.2"): + os.remove("POSCAR.tmp.2") def test_dump_vasp_type_map(self): - system0 = dpdata.System(os.path.join('poscars', 'POSCAR.oh.d'), fmt = 'vasp/poscar', type_map = ['H', 'O']) - system0.to_vasp_poscar('POSCAR.tmp.1') - system1 = dpdata.System(os.path.join('poscars', 'POSCAR.oh.d'), fmt = 'vasp/poscar', type_map = ['C', 'H', 'A', 'O', 'B']) - system1.to_vasp_poscar('POSCAR.tmp.2') - myfilecmp(self, 'POSCAR.tmp.1', 'POSCAR.tmp.2') + system0 = dpdata.System( + os.path.join("poscars", "POSCAR.oh.d"), + fmt="vasp/poscar", + type_map=["H", "O"], + ) + system0.to_vasp_poscar("POSCAR.tmp.1") + system1 = dpdata.System( + os.path.join("poscars", "POSCAR.oh.d"), + fmt="vasp/poscar", + type_map=["C", "H", "A", "O", "B"], + ) + system1.to_vasp_poscar("POSCAR.tmp.2") + myfilecmp(self, "POSCAR.tmp.1", "POSCAR.tmp.2") -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() - diff --git a/tests/test_vasp_poscar_to_system.py b/tests/test_vasp_poscar_to_system.py index f1248175e..9e5d7f37f 100644 --- a/tests/test_vasp_poscar_to_system.py +++ b/tests/test_vasp_poscar_to_system.py @@ -1,29 +1,86 @@ +from __future__ import annotations + import os -import numpy as np import unittest -from context import dpdata + +import numpy as np from comp_sys import CompSys, IsPBC +from context import dpdata from poscars.poscar_ref_oh import TestPOSCARoh + class TestPOSCARCart(unittest.TestCase, TestPOSCARoh): - - def setUp(self): + def setUp(self): self.system = dpdata.System() - self.system.from_vasp_poscar(os.path.join('poscars', 'POSCAR.oh.c')) + self.system.from_vasp_poscar(os.path.join("poscars", "POSCAR.oh.c")) + + def test_move_flags(self): + expected = np.array([[[True, True, False], [False, False, False]]]) + self.assertTrue(np.array_equal(self.system["move"], expected)) + + +class TestPOSCARMoveFlags(unittest.TestCase): + def setUp(self): + self.tmp_file = "POSCAR.tmp.1" + + def tearDown(self): + if os.path.exists(self.tmp_file): + os.remove(self.tmp_file) + + def test_move_flags_error1(self): + with self.assertRaisesRegex(RuntimeError, "Invalid move flags.*?"): + dpdata.System().from_vasp_poscar(os.path.join("poscars", "POSCAR.oh.err1")) + + def test_move_flags_error2(self): + with self.assertRaisesRegex(RuntimeError, "Invalid move flag: a"): + dpdata.System().from_vasp_poscar(os.path.join("poscars", "POSCAR.oh.err2")) + + def test_move_flags_error3(self): + system = dpdata.System().from_vasp_poscar( + os.path.join("poscars", "POSCAR.oh.c") + ) + system.data["move"] = np.array([[[True, True], [False, False]]]) + with self.assertRaisesRegex( + RuntimeError, "Invalid move flags:.*?should be a list of 3 bools" + ): + system.to_vasp_poscar(self.tmp_file) + class TestPOSCARDirect(unittest.TestCase, TestPOSCARoh): - - def setUp(self): + def setUp(self): self.system = dpdata.System() - self.system.from_vasp_poscar(os.path.join('poscars', 'POSCAR.oh.d')) + self.system.from_vasp_poscar(os.path.join("poscars", "POSCAR.oh.d")) + + +class TestPOSCARDirectDuplicated(unittest.TestCase): + def test(self): + ss = dpdata.System( + os.path.join("poscars", "POSCAR.oh.d.dup"), fmt="vasp/poscar" + ) + self.assertEqual(ss["atom_names"], ["O", "H"]) + self.assertEqual(ss["atom_numbs"], [2, 1]) + self.assertEqual(list(ss["atom_types"]), [0, 1, 0]) + + def test_type_map(self): + ss = dpdata.System( + os.path.join("poscars", "POSCAR.oh.d.dup"), + fmt="vasp/poscar", + type_map=["H", "O"], + ) + self.assertEqual(ss["atom_names"], ["H", "O"]) + self.assertEqual(ss["atom_numbs"], [1, 2]) + self.assertEqual(list(ss["atom_types"]), [1, 0, 1]) + class TestVaspPOSCARTypeMap(unittest.TestCase, CompSys, IsPBC): def setUp(self): - sys0 = dpdata.System('poscars/POSCAR.oh.d', fmt = 'vasp/poscar') - sys0.data['atom_names'] = ['A', 'H', 'B', 'O', 'D'] - sys0.data['atom_numbs'] = [ 0, 1, 0, 1, 0] - sys0.data['atom_types'] = np.array([ 3, 1], dtype = int) - sys1 = dpdata.System('poscars/POSCAR.oh.d', fmt = 'vasp/poscar', type_map = ['A', 'H', 'B', 'O', 'D']) + sys0 = dpdata.System("poscars/POSCAR.oh.d", fmt="vasp/poscar") + sys0.data["atom_names"] = ["A", "H", "B", "O", "D"] + sys0.data["atom_numbs"] = [0, 1, 0, 1, 0] + sys0.data["atom_types"] = np.array([3, 1], dtype=int) + sys1 = dpdata.System( + "poscars/POSCAR.oh.d", fmt="vasp/poscar", type_map=["A", "H", "B", "O", "D"] + ) self.system_1 = sys0 self.system_2 = sys1 self.places = 6 @@ -32,5 +89,5 @@ def setUp(self): self.v_places = 6 -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() diff --git a/tests/test_vasp_unconverged_outcar.py b/tests/test_vasp_unconverged_outcar.py index 90bb05e89..1f3b3d2d9 100644 --- a/tests/test_vasp_unconverged_outcar.py +++ b/tests/test_vasp_unconverged_outcar.py @@ -1,27 +1,29 @@ +from __future__ import annotations + import os -import numpy as np import unittest + from context import dpdata class TestSingleStep(unittest.TestCase): - def setUp(self): - self.LabeledSystem1 = dpdata.LabeledSystem(os.path.join('poscars', 'OUTCAR.ch4.unconverged'),\ - fmt='outcar' ) + self.LabeledSystem1 = dpdata.LabeledSystem( + os.path.join("poscars", "OUTCAR.ch4.unconverged"), fmt="outcar" + ) - self.LabeledSystem2 = dpdata.LabeledSystem(os.path.join('poscars', 'OUTCAR.ch4.1step'),\ - fmt='outcar' ) + self.LabeledSystem2 = dpdata.LabeledSystem( + os.path.join("poscars", "OUTCAR.ch4.1step"), fmt="outcar" + ) - def test_unconverged(self) : - - self.assertEqual(self.LabeledSystem1['energies'], -23.94708651) + def test_unconverged(self): + self.assertEqual(self.LabeledSystem1["energies"], -23.94708651) self.assertEqual(self.LabeledSystem1.get_nframes(), 1) self.assertEqual(self.LabeledSystem1.get_natoms(), 5) - def test_single_step(self) : - self.assertEqual(self.LabeledSystem2.get_nframes(), 0) + def test_single_step(self): + self.assertEqual(self.LabeledSystem2.get_nframes(), 0) -if __name__ == '__main__': - unittest.main() \ No newline at end of file +if __name__ == "__main__": + unittest.main() diff --git a/tests/test_vasp_xml.py b/tests/test_vasp_xml.py index ed7ac6e80..882f6822c 100644 --- a/tests/test_vasp_xml.py +++ b/tests/test_vasp_xml.py @@ -1,37 +1,74 @@ -import os -import numpy as np +from __future__ import annotations + import unittest + +import numpy as np +from comp_sys import CompLabeledSys, CompSys, IsPBC from context import dpdata -from comp_sys import CompSys -from comp_sys import CompLabeledSys -from comp_sys import IsPBC + class TestVaspXml(unittest.TestCase, CompSys, IsPBC): - def setUp (self) : + def setUp(self): self.places = 6 xml_sys = dpdata.LabeledSystem() - xml_sys.from_vasp_xml('poscars/vasprun.h2o.md.xml') + xml_sys.from_vasp_xml("poscars/vasprun.h2o.md.xml") # init_sys = dpdata.System() # init_sys.from_vasp_poscar('poscars/POSCAR.h2o.md') finl_sys = dpdata.System() - finl_sys.from_vasp_poscar('poscars/CONTCAR.h2o.md') + finl_sys.from_vasp_poscar("poscars/CONTCAR.h2o.md") + self.system_1 = finl_sys + self.system_2 = xml_sys.sub_system([-1]) + + +class TestVaspXmlConvTrue(unittest.TestCase, CompSys, IsPBC): + def setUp(self): + self.system_1 = dpdata.LabeledSystem() + # the first frame is not converged. + self.system_1.from_vasp_xml( + "poscars/vasprun.h2o.md.conv.xml", convergence_check=True + ) + self.system_2 = dpdata.LabeledSystem() + self.system_2.from_vasp_xml("poscars/vasprun.h2o.md.xml") + # check if frames 1:3 match + self.system_2 = self.system_2[1:] + self.places = 6 + + +class TestVaspXmlConvFalse(unittest.TestCase, CompSys, IsPBC): + def setUp(self): + self.system_1 = dpdata.LabeledSystem() + self.system_1.from_vasp_xml( + "poscars/vasprun.h2o.md.conv.xml", convergence_check=False + ) + self.system_2 = dpdata.LabeledSystem() + self.system_2.from_vasp_xml("poscars/vasprun.h2o.md.xml") + self.places = 6 + + +class TestVaspXmlDup(unittest.TestCase, CompSys, IsPBC): + def setUp(self): + self.places = 6 + xml_sys = dpdata.LabeledSystem() + xml_sys.from_vasp_xml("poscars/vasprun.h2o.md.duplicate.xml") + finl_sys = dpdata.System() + finl_sys.from_vasp_poscar("poscars/CONTCAR.h2o.md") self.system_1 = finl_sys self.system_2 = xml_sys.sub_system([-1]) class TestVaspXmlRotSys(unittest.TestCase, CompLabeledSys, IsPBC): - def setUp (self) : + def setUp(self): self.places = 4 # rotated vasp computation, subject to numerical error self.e_places = 3 self.f_places = 2 self.v_places = 1 - self.system_1 = dpdata.LabeledSystem('poscars/vasprun.h2o.md.tribox.xml') - self.system_2 = dpdata.LabeledSystem('poscars/vasprun.h2o.md.tribox.lower.xml') + self.system_1 = dpdata.LabeledSystem("poscars/vasprun.h2o.md.tribox.xml") + self.system_2 = dpdata.LabeledSystem("poscars/vasprun.h2o.md.tribox.lower.xml") class TestVaspXmlSkip(unittest.TestCase, CompLabeledSys, IsPBC): - def setUp (self) : + def setUp(self): self.places = 6 # rotated vasp computation, subject to numerical error self.e_places = 6 @@ -40,9 +77,40 @@ def setUp (self) : begin = 2 end = 10 step = 3 - self.system_1 = dpdata.LabeledSystem('poscars/vasprun.h2o.md.10.xml', begin = begin, step = step) - self.system_2 = dpdata.LabeledSystem('poscars/vasprun.h2o.md.10.xml').sub_system(np.arange(2,10,3)) + self.system_1 = dpdata.LabeledSystem( + "poscars/vasprun.h2o.md.10.xml", begin=begin, step=step + ) + self.system_2 = dpdata.LabeledSystem( + "poscars/vasprun.h2o.md.10.xml" + ).sub_system(np.arange(2, 10, 3)) + + +class TestVaspXmlNoVirial(unittest.TestCase, CompSys, IsPBC): + def setUp(self): + self.places = 6 + xml_sys = dpdata.LabeledSystem() + xml_sys.from_vasp_xml("poscars/vasprun.h2o.md.novirial.xml") + finl_sys = dpdata.System() + finl_sys.from_vasp_poscar("poscars/CONTCAR.h2o.md") + self.system_1 = finl_sys + self.system_2 = xml_sys.sub_system([-1]) + + +class TestVaspOUTCARNWRITE0(unittest.TestCase): + def test(self): + # all frames are written to vasprun.xml that have forces are read + # even though the nwrite parameter is set to 0 + ss = dpdata.LabeledSystem("poscars/Ti-aimd-nwrite0/vasprun.xml") + self.assertEqual(ss.get_nframes(), 10) + + +class TestVaspAtomNamesV6(unittest.TestCase): + def test(self): + ss = dpdata.LabeledSystem("poscars/Ti-O-Ti-v6/vasprun.xml") + self.assertEqual(ss.get_atom_names(), ["Ti", "O"]) + self.assertEqual(ss.get_atom_numbs(), [6, 2]) + np.testing.assert_equal(ss.get_atom_types(), [0, 0, 0, 1, 1, 0, 0, 0]) -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() diff --git a/tests/test_water_ions.py b/tests/test_water_ions.py index 3a9436b6d..40c1c143c 100644 --- a/tests/test_water_ions.py +++ b/tests/test_water_ions.py @@ -1,27 +1,35 @@ +from __future__ import annotations + import os -import numpy as np import unittest + from context import dpdata + try: - import ase - import ase.neighborlist - exist_ase=True -except: - exist_ase=False + import ase # noqa: F401 + import ase.neighborlist # noqa: F401 + + exist_ase = True +except Exception: + exist_ase = False + class TestIons(unittest.TestCase): - - def setUp(self): + def setUp(self): self.system = dpdata.System() - self.system.from_lammps_lmp(os.path.join('poscars', 'conf.waterion.lmp'), - type_map = ['O', 'H']) - self.bonds = dpdata.md.water.compute_bonds(self.system.data['cells'][0], - self.system.data['coords'][0], - self.system.data['atom_types']) - - def test_ions_count(self) : - no, noh, noh2, noh3, nh \ - = dpdata.md.water.find_ions(self.system.data['atom_types'], self.bonds) + self.system.from_lammps_lmp( + os.path.join("poscars", "conf.waterion.lmp"), type_map=["O", "H"] + ) + self.bonds = dpdata.md.water.compute_bonds( + self.system.data["cells"][0], + self.system.data["coords"][0], + self.system.data["atom_types"], + ) + + def test_ions_count(self): + no, noh, noh2, noh3, nh = dpdata.md.water.find_ions( + self.system.data["atom_types"], self.bonds + ) self.assertEqual(len(no), 0) self.assertEqual(len(noh), 1) self.assertEqual(len(noh2), 125) @@ -35,14 +43,19 @@ def test_ions_count(self) : class TestAseComputeBond(unittest.TestCase): def setUp(self): self.system = dpdata.System() - self.system.from_lammps_lmp(os.path.join('poscars', 'conf.waterion.lmp'), - type_map = ['O', 'H']) - self.bonds = dpdata.md.water.compute_bonds_naive(self.system.data['cells'][0], - self.system.data['coords'][0], - self.system.data['atom_types']) - self.bonds_ase = dpdata.md.water.compute_bonds_ase(self.system.data['cells'][0], - self.system.data['coords'][0], - self.system.data['atom_types']) + self.system.from_lammps_lmp( + os.path.join("poscars", "conf.waterion.lmp"), type_map=["O", "H"] + ) + self.bonds = dpdata.md.water.compute_bonds_naive( + self.system.data["cells"][0], + self.system.data["coords"][0], + self.system.data["atom_types"], + ) + self.bonds_ase = dpdata.md.water.compute_bonds_ase( + self.system.data["cells"][0], + self.system.data["coords"][0], + self.system.data["atom_types"], + ) def test_bond_identity(self): self.assertTrue(len(self.bonds), len(self.bonds_ase)) @@ -50,7 +63,5 @@ def test_bond_identity(self): self.assertTrue(set(self.bonds[ii]) == set(self.bonds_ase[ii])) - -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() - diff --git a/tests/test_xyz.py b/tests/test_xyz.py new file mode 100644 index 000000000..462546eee --- /dev/null +++ b/tests/test_xyz.py @@ -0,0 +1,188 @@ +from __future__ import annotations + +import tempfile +import unittest + +import numpy as np +from comp_sys import CompLabeledSys, CompSys, IsNoPBC +from context import dpdata + +try: + from ase.io import read, write +except ModuleNotFoundError: + skip_ase = True +else: + skip_ase = False + + +class TestToXYZ(unittest.TestCase): + def test_to_xyz(self): + with tempfile.NamedTemporaryFile("r") as f_xyz: + dpdata.System( + data={ + "atom_names": ["C", "O"], + "atom_numbs": [1, 1], + "atom_types": np.array([0, 1]), + "coords": np.arange(6).reshape((1, 2, 3)), + "cells": np.zeros((1, 3, 3)), + "orig": np.zeros(3), + } + ).to("xyz", f_xyz.name) + xyz0 = f_xyz.read().strip() + xyz1 = "2\n\nC 0.000000 1.000000 2.000000\nO 3.000000 4.000000 5.000000" + self.assertEqual(xyz0, xyz1) + + +class TestFromXYZ(unittest.TestCase, CompSys, IsNoPBC): + def setUp(self): + self.places = 6 + # considering to_xyz has been tested.. + self.system_1 = dpdata.System( + data={ + "atom_names": ["C", "O"], + "atom_numbs": [1, 1], + "atom_types": np.array([0, 1]), + "coords": np.arange(6).reshape((1, 2, 3)), + "cells": np.zeros((1, 3, 3)), + "orig": np.zeros(3), + "nopbc": True, + } + ) + with tempfile.NamedTemporaryFile("r") as f_xyz: + self.system_1.to("xyz", f_xyz.name) + self.system_2 = dpdata.System(f_xyz.name, fmt="xyz") + + +@unittest.skipIf(skip_ase, "skip ASE related test. install ASE to fix") +class TestExtXYZASECrossCompatibility(unittest.TestCase): + """Test cross-compatibility between dpdata extxyz and ASE extxyz.""" + + def test_extxyz_format_compatibility_with_ase_read(self): + """Test that dpdata's extxyz format can be read by ASE.""" + # Use existing test data that's known to work with dpdata extxyz parser + test_file = "xyz/xyz_unittest.xyz" + + # First verify dpdata can read it + multi_systems = dpdata.MultiSystems.from_file(test_file, fmt="extxyz") + self.assertIsInstance(multi_systems, dpdata.MultiSystems) + self.assertTrue(len(multi_systems.systems) > 0) + + # Test that ASE can also read the same file + atoms_list = read(test_file, index=":", format="extxyz") + self.assertIsInstance(atoms_list, list) + self.assertTrue(len(atoms_list) > 0) + + # Check basic structure of first frame + atoms = atoms_list[0] + self.assertTrue(len(atoms) > 0) + self.assertTrue(hasattr(atoms, "get_chemical_symbols")) + + def test_manual_extxyz_ase_to_dpdata(self): + """Test cross-compatibility with a manually created compatible extxyz.""" + # Create a manually written extxyz content that should work with both + extxyz_content = """2 +energy=-10.5 Lattice="5.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 5.0" Properties=species:S:1:pos:R:3:Z:I:1:force:R:3 +C 0.0 0.0 0.0 6 0.1 0.1 0.1 +O 1.0 1.0 1.0 8 -0.1 -0.1 -0.1 +""" + + with tempfile.NamedTemporaryFile(mode="w", suffix=".xyz", delete=False) as f: + f.write(extxyz_content) + f.flush() + + # Test with dpdata + multi_systems = dpdata.MultiSystems.from_file(f.name, fmt="extxyz") + self.assertIsInstance(multi_systems, dpdata.MultiSystems) + self.assertTrue(len(multi_systems.systems) > 0) + + system_key = list(multi_systems.systems.keys())[0] + system = multi_systems.systems[system_key] + self.assertEqual(system.get_nframes(), 1) + + # Test with ASE (basic read) + atoms = read(f.name, format="extxyz") + self.assertEqual(len(atoms), 2) + self.assertEqual(atoms.get_chemical_symbols(), ["C", "O"]) + + def test_dpdata_xyz_to_ase_basic(self): + """Test basic xyz reading between dpdata and ASE (simple compatibility check).""" + # Create a simple xyz file using dpdata's basic xyz format + simple_system = dpdata.System( + data={ + "atom_names": ["C", "O"], + "atom_numbs": [1, 1], + "atom_types": np.array([0, 1]), + "coords": np.array([[[0.0, 1.0, 2.0], [3.0, 4.0, 5.0]]]), + "cells": np.zeros((1, 3, 3)), + "orig": np.zeros(3), + "nopbc": True, + } + ) + + with tempfile.NamedTemporaryFile(suffix=".xyz", mode="w+") as f: + # Write basic xyz using dpdata + simple_system.to("xyz", f.name) + + # Read with ASE + atoms = read(f.name, format="xyz") + + # Verify basic structure + self.assertEqual(len(atoms), 2) + self.assertEqual(atoms.get_chemical_symbols(), ["C", "O"]) + + # Check positions + np.testing.assert_allclose( + atoms.get_positions(), [[0.0, 1.0, 2.0], [3.0, 4.0, 5.0]], rtol=1e-6 + ) + + +@unittest.skipIf(skip_ase, "skip ASE related test. install ASE to fix") +class TestExtXYZEnergyForceCompatibility(unittest.TestCase, CompLabeledSys): + """Test energy and force preservation between dpdata and ASE using CompLabeledSys.""" + + def setUp(self): + # Set precision for CompLabeledSys + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 4 + + # Create a manually written extxyz content with known energies and forces + extxyz_content = """2 +energy=-10.5 Lattice="5.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 5.0" Properties=species:S:1:pos:R:3:Z:I:1:force:R:3 +C 0.0 1.0 2.0 6 0.1 0.1 0.1 +O 3.0 4.0 5.0 8 -0.1 -0.1 -0.1 +""" + + # Write the extxyz content to a file + with tempfile.NamedTemporaryFile(mode="w", suffix=".xyz", delete=False) as f: + f.write(extxyz_content) + f.flush() + self.temp_file = f.name + + # Read with dpdata - this is our reference system + multi_systems = dpdata.MultiSystems.from_file(self.temp_file, fmt="extxyz") + system_key = list(multi_systems.systems.keys())[0] + self.system_1 = multi_systems.systems[system_key] + + # Read with ASE + atoms = read(self.temp_file, format="extxyz") + + # Write back to extxyz with ASE + with tempfile.NamedTemporaryFile(suffix=".xyz", mode="w+", delete=False) as f2: + self.temp_file2 = f2.name + write(f2.name, atoms, format="extxyz") + + # Read back the ASE-written file with dpdata + roundtrip_ms = dpdata.MultiSystems.from_file(self.temp_file2, fmt="extxyz") + system_key = list(roundtrip_ms.systems.keys())[0] + self.system_2 = roundtrip_ms.systems[system_key] + + def tearDown(self): + import os + + try: + os.unlink(self.temp_file) + os.unlink(self.temp_file2) + except (OSError, AttributeError): + pass diff --git a/tests/tmp.deepmd.spin/Fe16-npy/set.000/box.npy b/tests/tmp.deepmd.spin/Fe16-npy/set.000/box.npy new file mode 100644 index 000000000..882bf1ff8 Binary files /dev/null and b/tests/tmp.deepmd.spin/Fe16-npy/set.000/box.npy differ diff --git 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a/tests/tmp.deepmd.spin/Fe16-raw/box.raw b/tests/tmp.deepmd.spin/Fe16-raw/box.raw new file mode 100644 index 000000000..1a0f0c2b9 --- /dev/null +++ b/tests/tmp.deepmd.spin/Fe16-raw/box.raw @@ -0,0 +1,2 @@ +4.852406756199998838e+00 0.000000000000000000e+00 0.000000000000000000e+00 2.308035870000000114e-02 4.868205980599999982e+00 0.000000000000000000e+00 2.678336190000000019e-02 -1.273453610000000076e-02 7.575130651200000287e+00 +4.852406756199998838e+00 0.000000000000000000e+00 0.000000000000000000e+00 2.308035870000000114e-02 4.868205980599999982e+00 0.000000000000000000e+00 2.678336190000000019e-02 -1.273453610000000076e-02 7.575130651200000287e+00 diff --git a/tests/tmp.deepmd.spin/Fe16-raw/coord.raw b/tests/tmp.deepmd.spin/Fe16-raw/coord.raw new file mode 100644 index 000000000..bf290591a --- /dev/null +++ b/tests/tmp.deepmd.spin/Fe16-raw/coord.raw @@ -0,0 +1,2 @@ +7.265197249999999496e-02 4.801689380600000057e+00 7.557116530000000054e+00 2.502718440599999816e+00 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--git a/tests/tmp.deepmd.spin/Fe16-raw/spin.raw b/tests/tmp.deepmd.spin/Fe16-raw/spin.raw new file mode 100644 index 000000000..d231af2ae --- /dev/null +++ b/tests/tmp.deepmd.spin/Fe16-raw/spin.raw @@ -0,0 +1,2 @@ +5.563920879999999930e-02 8.026123020000000552e-02 2.258392821700000219e+00 -2.267161628999999901e-01 -8.533636129999999653e-02 2.278170776100000072e+00 -6.958726640000000019e-02 -2.977513280999999901e-01 2.152763507299999990e+00 1.632430896000000020e-01 1.433680660999999967e-01 2.177797364699999960e+00 2.457801589999999980e-02 2.197890640000000062e-01 -2.175622943500000073e+00 2.034624560000000137e-01 -1.423908618999999987e-01 -2.227208061699999853e+00 -6.516286079999999981e-02 -2.002624396000000084e-01 -2.182219526199999926e+00 2.907600839999999881e-02 6.091792472000000513e-01 -2.112683871999999852e+00 -1.055395694000000051e-01 -4.771315269999999720e-02 2.195893971999999916e+00 1.742744213000000097e-01 -8.640444440000000226e-02 2.171807686100000190e+00 1.224203283000000059e-01 -1.428901210999999893e-01 2.129426829199999816e+00 2.808756769999999972e-02 -5.308771360000000272e-02 2.136427688399999969e+00 3.904636110000000299e-02 1.628157172999999958e-01 -2.162790827599999854e+00 -4.121785079999999712e-02 -1.434962392999999947e-01 -2.246669910100000056e+00 -1.821095639999999877e-02 -1.583821810000000108e-01 -2.097885662099999937e+00 -1.871916124000000126e-01 2.405559167000000109e-01 -2.183222719799999822e+00 +6.349788520000000658e-02 8.477241620000000588e-02 2.256907346999999842e+00 -2.246460507999999967e-01 -8.900857460000000110e-02 2.278921277699999859e+00 -7.359221209999999846e-02 -2.977365738000000150e-01 2.152393609499999805e+00 1.737881296000000075e-01 1.472407542999999985e-01 2.176163003700000154e+00 1.668498000000000030e-03 2.266339256000000080e-01 -2.172927181499999971e+00 1.942038004999999956e-01 -1.459203109999999970e-01 -2.226649295900000158e+00 -7.325918500000000444e-02 -2.010864508000000106e-01 -2.177766917800000090e+00 2.292739540000000159e-02 5.983890829000000355e-01 -2.116732264199999936e+00 -1.073844010000000043e-01 -5.292913860000000165e-02 2.194751144900000117e+00 1.736157278000000082e-01 -9.463951419999999670e-02 2.170929507399999903e+00 1.114323799999999975e-01 -1.447396732000000019e-01 2.129971659400000217e+00 2.287651989999999955e-02 -5.641734639999999856e-02 2.136625202099999843e+00 3.100547039999999865e-02 1.706691644999999979e-01 -2.161995885000000062e+00 -5.254033629999999705e-02 -1.529427707999999886e-01 -2.248103780000000107e+00 -2.916460049999999860e-02 -1.674864367999999992e-01 -2.095804000599999828e+00 -2.216720739999999967e-01 2.463171910999999992e-01 -2.178967231200000132e+00 diff --git a/tests/tmp.deepmd.spin/Fe16-raw/type.raw b/tests/tmp.deepmd.spin/Fe16-raw/type.raw new file mode 100644 index 000000000..74bc717cf --- /dev/null +++ b/tests/tmp.deepmd.spin/Fe16-raw/type.raw @@ -0,0 +1,16 @@ +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 diff --git a/tests/tmp.deepmd.spin/Fe16-raw/type_map.raw b/tests/tmp.deepmd.spin/Fe16-raw/type_map.raw new file mode 100644 index 000000000..08d5832e2 --- /dev/null +++ b/tests/tmp.deepmd.spin/Fe16-raw/type_map.raw @@ -0,0 +1 @@ +Fe diff --git a/tests/tmp.deepmd.spin/Fe16-raw/virial.raw b/tests/tmp.deepmd.spin/Fe16-raw/virial.raw new file mode 100644 index 000000000..82f12f31c --- /dev/null +++ b/tests/tmp.deepmd.spin/Fe16-raw/virial.raw @@ -0,0 +1,2 @@ +7.557628675103746474e+00 -3.674192989340970272e-01 -7.797686352528614417e-01 -3.674192989340970272e-01 7.717710405205966850e+00 3.814578682575011093e-01 -7.797686352528614417e-01 3.814578682575011093e-01 7.217849924461329891e+00 +7.708199193940652449e+00 -3.671245997549927309e-01 -7.796781473872188561e-01 -3.671245997549927309e-01 7.854600132463434470e+00 3.768168653463239703e-01 -7.796781473872188561e-01 3.768168653463239703e-01 7.297379300880924902e+00 diff --git a/tests/xyz/xyz_unittest.field.xyz b/tests/xyz/xyz_unittest.field.xyz index 9900be6b2..a0e799e04 100644 --- a/tests/xyz/xyz_unittest.field.xyz +++ b/tests/xyz/xyz_unittest.field.xyz @@ -16,7 +16,7 @@ energy=0.2397023e+01 virial="159.582203018 1.23282341824e-05 0.18783516 10 -virial=" -3.68535041825 1.63204257089e-06 -4.28008468355 1.63204257089e-06 18.1630123797 0.0 -4.28008468355 0.0 3.03073243091 " Lattice=" 9.217080809 0.0 0.0 4.86e-07 6.431267224 0.0 4.201562981 4.1e-08 2.205334915 " Properties='species:S:1:pos:R:3:Z:I:1:force:R:3 ' energy='-58.342497 ' +virial=" -3.68535041825 1.63204257089e-06 -4.28008468355 1.63204257089e-06 18.1630123797 0.0 -4.28008468355 0.0 3.03073243091 " Lattice=" 9.217080809 0.0 0.0 4.86e-07 6.431267224 0.0 4.201562981 4.1e-08 2.205334915 " Properties='species:S:1:pos:R:3:Z:I:1:force:R:3 ' energy='-5.834249877929687500e+01 ' B 12.38023000000 3.21563000000 2.13103000000 5 -9.35551000000 -0.00000000000 -0.22364600000 C 12.96783000000 4.32879000000 2.14172000000 6 7.05653600000 11.19171000000 1.80087100000 C 12.96783000000 2.10247000000 2.14172000000 6 7.05653500000 -11.19171000000 1.80087100000 @@ -28,7 +28,7 @@ C 2.71900000000 1.71197000000 0.17210000000 6 -3.43041200000 0.056 C 2.71900000000 4.71930000000 0.17210000000 6 -3.43041200000 -0.05665700000 -0.44035700000 C 9.69981000000 3.21563000000 0.55395000000 6 -2.18778000000 -0.00000000000 -1.00760300000 10 -energy=-56.397425 virial="-5.61261501333 -6.34809444383e-07 6.34809444383e-07 -6.34809444383e-07 -5.61261501333 6.34809444383e-07 6.34809444383e-07 6.34809444383e-07 4.91130356636" Lattice="5.512073672 0.0 0.0 4.16e-07 5.512073672 0.0 2.53e-07 2.53e-07 3.347159197" Properties=species:S:1:pos:R:3:Z:I:1:force:R:3 +energy=-5.639742660522460938e+01 virial="-5.61261501333 -6.34809444383e-07 6.34809444383e-07 -6.34809444383e-07 -5.61261501333 6.34809444383e-07 6.34809444383e-07 6.34809444383e-07 4.91130356636" Lattice="5.512073672 0.0 0.0 4.16e-07 5.512073672 0.0 2.53e-07 2.53e-07 3.347159197" Properties=species:S:1:pos:R:3:Z:I:1:force:R:3 B 4.08581000000 4.57623000000 2.94238000000 5 0.03989300000 -1.87257900000 0.97202400000 C 1.42627000000 0.93584000000 2.94238000000 5 -0.03989300000 1.87257900000 0.97202400000 C 0.93584000000 4.08581000000 2.94238000000 5 1.87257900000 0.03989300000 0.97202400000 diff --git a/tests/xyz/xyz_unittest.sort.xyz b/tests/xyz/xyz_unittest.sort.xyz index cbd15c274..17b14eb60 100644 --- a/tests/xyz/xyz_unittest.sort.xyz +++ b/tests/xyz/xyz_unittest.sort.xyz @@ -13,7 +13,7 @@ B 3.19567000000 7.85111000000 1.52250000000 5 -7.25565700000 8.829 C 2.27564000000 0.00000000000 1.03309000000 6 -0.00000000000 -0.00000000000 0.00000000000 B 2.27564000000 4.41538000000 1.03309000000 5 -0.00000000000 -0.00000000000 0.00000000000 10 -energy=-58.342497 virial="-3.68535041825 1.63204257089e-06 -4.28008468355 1.63204257089e-06 18.1630123797 0.0 -4.28008468355 0.0 3.03073243091" Lattice="9.217080809 0.0 0.0 4.86e-07 6.431267224 0.0 4.201562981 4.1e-08 2.205334915" Properties=species:S:1:pos:R:3:Z:I:1:force:R:3 +energy=-5.834249877929687500e+01 virial="-3.68535041825 1.63204257089e-06 -4.28008468355 1.63204257089e-06 18.1630123797 0.0 -4.28008468355 0.0 3.03073243091" Lattice="9.217080809 0.0 0.0 4.86e-07 6.431267224 0.0 4.201562981 4.1e-08 2.205334915" Properties=species:S:1:pos:R:3:Z:I:1:force:R:3 C 12.96783000000 4.32879000000 2.14172000000 6 7.05653600000 11.19171000000 1.80087100000 C 12.96783000000 2.10247000000 2.14172000000 6 7.05653500000 -11.19171000000 1.80087100000 C 7.95424000000 1.03482000000 2.10290000000 6 1.71010500000 -3.80357800000 -0.12402100000 @@ -25,7 +25,7 @@ C 2.71900000000 1.71197000000 0.17210000000 6 -3.43041200000 0.056 C 2.71900000000 4.71930000000 0.17210000000 6 -3.43041200000 -0.05665700000 -0.44035700000 C 9.69981000000 3.21563000000 0.55395000000 6 -2.18778000000 -0.00000000000 -1.00760300000 10 -energy=-56.397425 virial="-5.61261501333 -6.34809444383e-07 6.34809444383e-07 -6.34809444383e-07 -5.61261501333 6.34809444383e-07 6.34809444383e-07 6.34809444383e-07 4.91130356636" Lattice="5.512073672 0.0 0.0 4.16e-07 5.512073672 0.0 2.53e-07 2.53e-07 3.347159197" Properties=species:S:1:pos:R:3:Z:I:1:force:R:3 +energy=-5.639742660522460938e+01 virial="-5.61261501333 -6.34809444383e-07 6.34809444383e-07 -6.34809444383e-07 -5.61261501333 6.34809444383e-07 6.34809444383e-07 6.34809444383e-07 4.91130356636" Lattice="5.512073672 0.0 0.0 4.16e-07 5.512073672 0.0 2.53e-07 2.53e-07 3.347159197" Properties=species:S:1:pos:R:3:Z:I:1:force:R:3 B 4.08581000000 4.57623000000 2.94238000000 5 0.03989300000 -1.87257900000 0.97202400000 C 1.42627000000 0.93584000000 2.94238000000 5 -0.03989300000 1.87257900000 0.97202400000 C 0.93584000000 4.08581000000 2.94238000000 5 1.87257900000 0.03989300000 0.97202400000 diff --git a/tests/xyz/xyz_unittest.xyz b/tests/xyz/xyz_unittest.xyz index e179e3e1f..28b6ab31c 100644 --- a/tests/xyz/xyz_unittest.xyz +++ b/tests/xyz/xyz_unittest.xyz @@ -13,7 +13,7 @@ C 2.27564000000 1.56002000000 1.03309000000 6 -0.00000000000 -4.519 C 2.27564000000 7.27074000000 1.03309000000 6 0.00000000000 4.51935800000 0.00000000000 C 2.27564000000 0.00000000000 1.03309000000 6 -0.00000000000 -0.00000000000 0.00000000000 10 -energy=-58.342497 virial="-3.68535041825 1.63204257089e-06 -4.28008468355 1.63204257089e-06 18.1630123797 0.0 -4.28008468355 0.0 3.03073243091" Lattice="9.217080809 0.0 0.0 4.86e-07 6.431267224 0.0 4.201562981 4.1e-08 2.205334915" Properties=species:S:1:pos:R:3:Z:I:1:force:R:3 +energy=-5.834249877929687500e+01 virial="-3.68535041825 1.63204257089e-06 -4.28008468355 1.63204257089e-06 18.1630123797 0.0 -4.28008468355 0.0 3.03073243091" Lattice="9.217080809 0.0 0.0 4.86e-07 6.431267224 0.0 4.201562981 4.1e-08 2.205334915" Properties=species:S:1:pos:R:3:Z:I:1:force:R:3 B 12.38023000000 3.21563000000 2.13103000000 5 -9.35551000000 -0.00000000000 -0.22364600000 C 12.96783000000 4.32879000000 2.14172000000 6 7.05653600000 11.19171000000 1.80087100000 C 12.96783000000 2.10247000000 2.14172000000 6 7.05653500000 -11.19171000000 1.80087100000 @@ -25,7 +25,7 @@ C 2.71900000000 1.71197000000 0.17210000000 6 -3.43041200000 0.056 C 2.71900000000 4.71930000000 0.17210000000 6 -3.43041200000 -0.05665700000 -0.44035700000 C 9.69981000000 3.21563000000 0.55395000000 6 -2.18778000000 -0.00000000000 -1.00760300000 10 -energy=-56.397425 virial="-5.61261501333 -6.34809444383e-07 6.34809444383e-07 -6.34809444383e-07 -5.61261501333 6.34809444383e-07 6.34809444383e-07 6.34809444383e-07 4.91130356636" Lattice="5.512073672 0.0 0.0 4.16e-07 5.512073672 0.0 2.53e-07 2.53e-07 3.347159197" Properties=species:S:1:pos:R:3:Z:I:1:force:R:3 +energy=-5.639742660522460938e+01 virial="-5.61261501333 -6.34809444383e-07 6.34809444383e-07 -6.34809444383e-07 -5.61261501333 6.34809444383e-07 6.34809444383e-07 6.34809444383e-07 4.91130356636" Lattice="5.512073672 0.0 0.0 4.16e-07 5.512073672 0.0 2.53e-07 2.53e-07 3.347159197" Properties=species:S:1:pos:R:3:Z:I:1:force:R:3 B 4.08581000000 4.57623000000 2.94238000000 5 0.03989300000 -1.87257900000 0.97202400000 C 1.42627000000 0.93584000000 2.94238000000 5 -0.03989300000 1.87257900000 0.97202400000 C 0.93584000000 4.08581000000 2.94238000000 5 1.87257900000 0.03989300000 0.97202400000